Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10018623/Gau-683893.inp" -scrdir="/home/rzepa/ax3-run/10018623/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 683894. 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 24-Jun-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.418928.ax3/rwf ---------------------------------------------------------------------- # freq wb97xd/gen scrf=(cpcm,solvent=methanol) integral=(acc2e=12,grid =ultrafine) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=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=12,98=1/2; 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; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.50971 1.20142 -0.6553 C 1.31138 2.33606 -0.05896 H 0.91236 2.58521 0.92696 H 1.22034 3.22157 -0.68658 C 2.79687 1.97659 0.04632 H 3.20015 1.88575 -0.96806 C 3.19424 -0.42903 -0.0515 H 3.01167 -0.22088 -1.11032 C 2.15811 -1.45776 0.43821 H 2.23094 -1.51943 1.52287 C 0.7127 -1.15607 0.02284 C -0.32261 -1.95516 0.79871 H -0.05246 -1.96201 1.85734 C -1.69446 -1.28851 0.69727 H -2.34145 -1.75284 1.4334 C -1.60657 0.17795 1.02982 H -1.13158 0.36556 1.9799 C -1.88752 1.36201 0.14507 H -1.80348 2.26774 0.74164 H -2.90346 1.29436 -0.23976 C -0.9479 1.44517 -1.06297 H -1.22414 0.67801 -1.77961 O 0.38806 0.18533 0.3392 H 0.60334 -1.31702 -1.05304 H 1.03149 0.79781 -1.52417 O 2.99458 0.74069 0.72588 C 4.63429 -0.87927 0.12175 H 4.87711 -1.72587 -0.51599 H 5.28817 -0.04902 -0.14233 H 4.82373 -1.15212 1.16077 C 3.56957 3.04541 0.79211 H 4.63196 2.8065 0.80448 H 3.43497 4.0156 0.31378 H 3.21557 3.11728 1.8214 Cl -1.19619 2.98907 -1.92263 H -0.38042 -2.98755 0.46727 Br -2.57401 -1.64995 -1.01024 O -3.3051 0.24489 2.05664 C -3.55918 1.43028 2.82591 H -4.38735 1.23811 3.50387 H -2.65912 1.63257 3.39933 H -3.7915 2.27451 2.17912 H -4.06891 0.04906 1.50527 Cl 2.52091 -3.10769 -0.18024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509714 1.201421 -0.655297 2 6 0 1.311384 2.336057 -0.058962 3 1 0 0.912357 2.585211 0.926963 4 1 0 1.220343 3.221572 -0.686584 5 6 0 2.796870 1.976585 0.046321 6 1 0 3.200152 1.885750 -0.968059 7 6 0 3.194238 -0.429027 -0.051503 8 1 0 3.011666 -0.220881 -1.110323 9 6 0 2.158110 -1.457758 0.438210 10 1 0 2.230938 -1.519427 1.522871 11 6 0 0.712699 -1.156065 0.022839 12 6 0 -0.322614 -1.955157 0.798712 13 1 0 -0.052458 -1.962011 1.857340 14 6 0 -1.694459 -1.288513 0.697274 15 1 0 -2.341448 -1.752835 1.433397 16 6 0 -1.606571 0.177948 1.029816 17 1 0 -1.131581 0.365557 1.979899 18 6 0 -1.887521 1.362009 0.145067 19 1 0 -1.803484 2.267738 0.741644 20 1 0 -2.903455 1.294358 -0.239760 21 6 0 -0.947896 1.445173 -1.062971 22 1 0 -1.224143 0.678007 -1.779608 23 8 0 0.388059 0.185327 0.339197 24 1 0 0.603342 -1.317020 -1.053041 25 1 0 1.031491 0.797808 -1.524170 26 8 0 2.994579 0.740685 0.725884 27 6 0 4.634293 -0.879266 0.121750 28 1 0 4.877106 -1.725867 -0.515985 29 1 0 5.288165 -0.049023 -0.142329 30 1 0 4.823729 -1.152121 1.160766 31 6 0 3.569567 3.045406 0.792111 32 1 0 4.631958 2.806502 0.804475 33 1 0 3.434974 4.015603 0.313782 34 1 0 3.215566 3.117283 1.821399 35 17 0 -1.196187 2.989068 -1.922625 36 1 0 -0.380418 -2.987549 0.467268 37 35 0 -2.574010 -1.649945 -1.010238 38 8 0 -3.305097 0.244893 2.056641 39 6 0 -3.559178 1.430281 2.825908 40 1 0 -4.387349 1.238109 3.503874 41 1 0 -2.659123 1.632565 3.399326 42 1 0 -3.791500 2.274514 2.179117 43 1 0 -4.068908 0.049063 1.505270 44 17 0 2.520910 -3.107694 -0.180237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511850 0.000000 3 H 2.140220 1.092405 0.000000 4 H 2.141724 1.089190 1.761631 0.000000 5 C 2.514802 1.531983 2.167336 2.138359 0.000000 6 H 2.793668 2.143987 3.051944 2.404848 1.095379 7 C 3.198374 3.345278 3.905126 4.198388 2.440172 8 H 2.913718 3.245651 4.053614 3.903700 2.492553 9 C 3.314242 3.918821 4.258683 4.903131 3.515153 10 H 3.887164 4.267614 4.352220 5.327294 3.837001 11 C 2.461465 3.544013 3.854147 4.463708 3.762687 12 C 3.573639 4.671196 4.707074 5.602262 5.075024 13 H 4.078809 4.899558 4.740643 5.912792 5.187581 14 C 3.589930 4.769119 4.674825 5.545449 5.590764 15 H 4.606452 5.682372 5.446317 6.474983 6.498836 16 C 2.892363 3.789107 3.485756 4.494565 4.857227 17 H 3.215086 3.742713 3.195813 4.560537 4.665497 18 C 2.532411 3.350133 3.153871 3.715970 4.725566 19 H 2.905058 3.216837 2.740607 3.477523 4.661706 20 H 3.439627 4.345422 4.193801 4.573786 5.748128 21 C 1.533049 2.627937 2.952976 2.828166 3.941599 22 H 2.131736 3.484056 3.940506 3.693228 4.603137 23 O 1.426978 2.374173 2.525827 3.311149 3.016082 24 H 2.551374 3.851557 4.386720 4.594975 4.107067 25 H 1.090915 2.142752 3.035960 2.571351 2.640553 26 O 2.880016 2.448334 2.788971 3.361217 1.424199 27 C 4.684572 4.627384 5.148182 5.396789 3.396719 28 H 5.259519 5.424248 6.032141 6.154525 4.283891 29 H 4.965918 4.637925 5.218263 5.247874 3.216400 30 H 5.239081 5.098205 5.414900 5.960393 3.890880 31 C 3.854604 2.515331 2.700135 2.781443 1.515138 32 H 4.658338 3.463099 3.728191 3.746286 2.152001 33 H 4.173234 2.733029 2.964053 2.556523 2.153208 34 H 4.138380 2.787827 2.527427 3.206520 2.151139 35 Cl 2.777031 3.191798 3.567802 2.724238 4.565783 36 H 4.427184 5.610695 5.739185 6.515136 5.908890 37 Br 4.214929 5.647072 5.817564 6.183328 6.566155 38 O 4.777273 5.491870 4.953804 6.071697 6.653882 39 C 5.359762 5.732825 4.993444 6.195978 6.958728 40 H 6.425051 6.809908 6.045001 7.276007 8.007061 41 H 5.164047 5.312211 4.446975 5.854046 6.413178 42 H 5.261737 5.572451 4.877570 5.850447 6.931392 43 H 5.192279 6.051835 5.619563 6.545626 7.278927 44 Cl 4.779023 5.577821 6.018513 6.481317 5.096801 6 7 8 9 10 6 H 0.000000 7 C 2.489639 0.000000 8 H 2.119826 1.094421 0.000000 9 C 3.773922 1.540022 2.157864 0.000000 10 H 4.328896 2.143729 3.038004 1.088851 0.000000 11 C 4.052399 2.586918 2.728346 1.533872 2.164989 12 C 5.503083 3.926855 4.215395 2.555652 2.689776 13 H 5.776471 4.066295 4.607322 2.674848 2.349819 14 C 6.066836 5.019835 5.153141 3.864977 4.017919 15 H 7.050931 5.882280 6.121538 4.617736 4.579214 16 C 5.478383 4.958370 5.105622 4.147090 4.225004 17 H 5.455763 4.844654 5.201911 4.064892 3.881826 18 C 5.234288 5.391727 5.299394 4.940056 5.211787 19 H 5.301450 5.734008 5.727886 5.446615 5.588336 20 H 6.175288 6.339350 6.167859 5.801140 6.114429 21 C 4.172460 4.657571 4.296057 4.508639 5.057709 22 H 4.657429 4.871751 4.381555 4.573822 5.260482 23 O 3.536697 2.899089 3.024802 2.417150 2.775513 24 H 4.124122 2.916222 2.646663 2.158921 3.053745 25 H 2.489170 2.889870 2.264970 3.194962 4.011572 26 O 2.054964 1.418598 2.072814 2.369723 2.515242 27 C 3.299963 1.518713 2.141120 2.562476 2.854656 28 H 4.007533 2.174760 2.469430 2.894013 3.346903 29 H 2.963946 2.130066 2.479717 3.481207 3.779103 30 H 4.049266 2.155853 3.051004 2.778673 2.643596 31 C 2.139969 3.595030 3.820882 4.732435 4.812862 32 H 2.457586 3.642579 3.931519 4.943479 4.999465 33 H 2.496904 4.466108 4.489439 5.621703 5.792077 34 H 3.049260 4.010553 4.447461 4.895143 4.749494 35 Cl 4.632095 5.870290 5.354403 6.049720 6.628963 36 H 6.215279 4.426435 4.652900 2.963989 3.176297 37 Br 6.770810 5.973483 5.766456 4.952565 5.433342 38 O 7.359313 6.865843 7.081532 5.946845 5.834845 39 C 7.764675 7.572658 7.835575 6.835880 6.627528 40 H 8.831070 8.538180 8.841091 7.714209 7.438421 41 H 7.312268 7.100719 7.478639 6.443915 6.113005 42 H 7.677177 7.815711 7.958045 7.235915 7.148035 43 H 7.894936 7.443481 7.553061 6.494989 6.492190 44 Cl 5.100639 2.764995 3.072392 1.798997 2.346754 11 12 13 14 15 11 C 0.000000 12 C 1.520658 0.000000 13 H 2.144856 1.092577 0.000000 14 C 2.503361 1.528615 2.120264 0.000000 15 H 3.416668 2.125900 2.337297 1.084466 0.000000 16 C 2.858777 2.500418 2.771189 1.506259 2.104957 17 H 3.089787 2.726783 2.568482 2.167465 2.500005 18 C 3.621710 3.725557 4.165146 2.714309 3.401191 19 H 4.309325 4.475385 4.711862 3.558198 4.114965 20 H 4.376083 4.277676 4.809361 3.001821 3.521462 21 C 3.271544 3.926714 4.575907 3.335994 4.289650 22 H 3.219315 3.793948 4.644344 3.197396 4.181000 23 O 1.415912 2.301713 2.666435 2.576297 3.521925 24 H 1.093336 2.166472 3.052279 2.888651 3.878672 25 H 2.512466 3.848142 4.497350 4.088808 5.160397 26 O 3.049411 4.275118 4.227197 5.109358 5.932234 27 C 3.932595 5.117299 5.113731 6.368031 7.151539 28 H 4.237604 5.368248 5.476225 6.696920 7.477188 29 H 4.710383 5.999979 6.015019 7.141310 7.974765 30 H 4.265614 5.221187 4.991827 6.536069 7.195481 31 C 5.138661 6.336777 6.271204 6.819224 7.640318 32 H 5.627920 6.871769 6.766904 7.536856 8.355327 33 H 5.851630 7.071393 7.090601 7.388626 8.239870 34 H 5.268839 6.268513 6.039909 6.692013 7.399257 35 Cl 4.960928 5.710881 6.333201 5.040818 5.921161 36 H 2.178705 1.085831 1.758291 2.160169 2.510690 37 Br 3.480463 2.904176 3.831268 1.954441 2.456832 38 O 4.716113 3.913797 3.935709 2.606409 2.303903 39 C 5.726719 5.103534 4.974219 3.924296 3.681600 40 H 6.622701 5.834117 5.634103 4.638155 4.173528 41 H 5.526871 5.009413 4.700362 4.094430 3.927687 42 H 6.058565 5.641702 5.659693 4.391879 4.344915 43 H 5.149146 4.307069 4.505579 2.842530 2.497222 44 Cl 2.668281 3.220607 3.476569 4.674268 5.299244 16 17 18 19 20 16 C 0.000000 17 H 1.078643 0.000000 18 C 1.504564 2.220579 0.000000 19 H 2.118735 2.367070 1.087801 0.000000 20 H 2.130752 2.988159 1.088481 1.766510 0.000000 21 C 2.533667 3.233940 1.532699 2.159926 2.127118 22 H 2.879092 3.773604 2.147627 3.036378 2.360320 23 O 2.110819 2.243589 2.569150 3.049797 3.521251 24 H 3.384810 3.878111 3.849293 4.675917 4.447285 25 H 3.723767 4.140558 3.409590 3.915570 4.168941 26 O 4.645388 4.328796 4.955632 5.035231 6.002152 27 C 6.394581 6.184465 6.896225 7.192557 7.853214 28 H 6.931961 6.834311 7.465397 7.884212 8.350760 29 H 6.997344 6.774132 7.318748 7.512674 8.301615 30 H 6.567723 6.200003 7.238327 7.469341 8.225333 31 C 5.922096 5.540147 5.747373 5.429272 6.784611 32 H 6.773427 6.368533 6.710066 6.458260 7.756253 33 H 6.376322 6.078833 5.949704 5.538911 6.920063 34 H 5.702570 5.147310 5.650891 5.203697 6.709236 35 Cl 4.097282 4.702837 2.720407 2.826209 2.935786 36 H 3.440971 3.754413 4.614524 5.451462 5.019993 37 Br 2.904987 3.883783 3.298161 4.360165 3.061224 38 O 1.985911 2.178215 2.628989 2.841823 2.556590 39 C 2.933762 2.782552 3.160064 2.850956 3.137956 40 H 3.870094 3.699172 4.188804 3.920001 4.027394 41 H 2.972937 2.439973 3.355409 2.863361 3.662926 42 H 3.238888 3.280087 2.931750 2.453280 2.756863 43 H 2.511129 2.992212 2.886595 3.261562 2.440117 44 Cl 5.412557 5.483644 6.286361 6.960281 6.986082 21 22 23 24 25 21 C 0.000000 22 H 1.085553 0.000000 23 O 2.310425 2.707631 0.000000 24 H 3.167988 2.801381 2.059544 0.000000 25 H 2.133016 2.273210 2.064285 2.208568 0.000000 26 O 4.386276 4.907039 2.692934 3.621704 2.986590 27 C 6.161770 6.353073 4.383052 4.221413 4.301373 28 H 6.654723 6.678368 4.953336 4.326736 4.708941 29 H 6.478322 6.754214 4.929283 4.938095 4.554765 30 H 6.708398 6.969356 4.705200 4.768627 5.039065 31 C 5.139022 5.932788 4.301997 5.588724 4.105933 32 H 6.039482 6.745509 5.009763 6.056694 4.735061 33 H 5.264229 6.101574 4.894420 6.190575 4.416900 34 H 5.333850 6.215170 4.334522 5.894842 4.619846 35 Cl 1.784451 2.315651 3.935307 4.747302 3.150069 36 H 4.723631 4.381395 3.267124 2.463694 4.504247 37 Br 3.496682 2.798827 3.736717 3.195033 4.388081 38 O 4.090116 4.385746 4.073397 5.233124 5.651010 39 C 4.684271 5.218149 4.828491 6.318266 6.355898 40 H 5.720908 6.183427 5.824779 7.225037 7.405330 41 H 4.782835 5.458178 4.554581 6.258379 6.209530 42 H 4.391472 4.981130 5.021825 6.531508 6.257494 43 H 4.276178 4.390750 4.608997 5.499187 5.979314 44 Cl 5.791410 5.560121 3.957632 2.765026 4.390612 26 27 28 29 30 26 O 0.000000 27 C 2.382830 0.000000 28 H 3.342159 1.087381 0.000000 29 H 2.576426 1.089307 1.766464 0.000000 30 H 2.667888 1.090821 1.773000 1.769345 0.000000 31 C 2.376286 4.121417 5.117208 3.660908 4.396369 32 H 2.637193 3.748467 4.727164 3.079134 3.979248 33 H 3.329995 5.043311 5.977686 4.490383 5.417693 34 H 2.626253 4.568807 5.628515 4.263495 4.609819 35 Cl 5.443560 7.289580 7.816274 7.378772 7.930708 36 H 5.035595 5.450832 5.495470 6.413999 5.561734 37 Br 6.303841 7.337232 7.467877 8.070317 7.725777 38 O 6.457758 8.248724 8.800611 8.875022 8.296508 39 C 6.916457 8.931934 9.607310 9.448505 8.928305 40 H 7.903007 9.864688 10.524949 10.419553 9.800373 41 H 6.317206 8.381272 9.132550 8.861741 8.292087 42 H 7.107418 9.228926 9.920250 9.655478 9.327435 43 H 7.139932 8.861243 9.341682 9.501527 8.980007 44 Cl 3.981889 3.086013 2.752060 4.124876 3.305379 31 32 33 34 35 31 C 0.000000 32 H 1.088992 0.000000 33 H 1.090044 1.770727 0.000000 34 H 1.090833 1.771126 1.768623 0.000000 35 Cl 5.485014 6.437210 5.244325 5.787721 0.000000 36 H 7.218341 7.668680 7.976523 7.213442 6.488222 37 Br 7.939668 8.664818 8.364171 8.016472 4.924560 38 O 7.530134 8.433659 7.917346 7.129166 5.273761 39 C 7.587092 8.548385 7.868471 7.053522 5.528301 40 H 8.598401 9.544344 8.892688 8.010389 6.534238 41 H 6.898570 7.827595 7.234464 6.261486 5.683612 42 H 7.530164 8.551450 7.663732 7.066625 4.906172 43 H 8.236077 9.154215 8.570958 7.910592 5.352254 44 Cl 6.317102 6.356406 7.198675 6.575670 7.350050 36 37 38 39 40 36 H 0.000000 37 Br 2.963791 0.000000 38 O 4.639885 3.678403 0.000000 39 C 5.931688 5.017406 1.435783 0.000000 40 H 6.567546 5.657408 2.062094 1.087398 0.000000 41 H 5.927471 5.497851 2.036104 1.086198 1.775751 42 H 6.500401 5.201504 2.090682 1.088596 1.784419 43 H 4.889112 3.383656 0.962168 1.977795 2.347265 44 Cl 2.975131 5.363967 7.084195 8.160735 8.954480 41 42 43 44 41 H 0.000000 42 H 1.784177 0.000000 43 H 2.842960 2.341721 0.000000 44 Cl 7.881375 8.624456 7.498783 0.000000 Stoichiometry C14H24BrCl2O3(1+) Framework group C1[X(C14H24BrCl2O3)] 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 0.509714 1.201421 -0.655297 2 6 0 1.311384 2.336057 -0.058962 3 1 0 0.912357 2.585211 0.926963 4 1 0 1.220343 3.221572 -0.686584 5 6 0 2.796870 1.976585 0.046321 6 1 0 3.200152 1.885750 -0.968059 7 6 0 3.194238 -0.429027 -0.051503 8 1 0 3.011666 -0.220881 -1.110323 9 6 0 2.158110 -1.457758 0.438210 10 1 0 2.230938 -1.519427 1.522871 11 6 0 0.712699 -1.156065 0.022839 12 6 0 -0.322614 -1.955157 0.798712 13 1 0 -0.052458 -1.962011 1.857340 14 6 0 -1.694459 -1.288513 0.697274 15 1 0 -2.341448 -1.752835 1.433397 16 6 0 -1.606571 0.177948 1.029816 17 1 0 -1.131581 0.365557 1.979899 18 6 0 -1.887521 1.362009 0.145067 19 1 0 -1.803484 2.267738 0.741644 20 1 0 -2.903455 1.294358 -0.239760 21 6 0 -0.947896 1.445173 -1.062971 22 1 0 -1.224143 0.678007 -1.779608 23 8 0 0.388059 0.185327 0.339197 24 1 0 0.603342 -1.317020 -1.053041 25 1 0 1.031491 0.797808 -1.524170 26 8 0 2.994579 0.740685 0.725884 27 6 0 4.634293 -0.879266 0.121750 28 1 0 4.877106 -1.725867 -0.515985 29 1 0 5.288165 -0.049023 -0.142329 30 1 0 4.823729 -1.152121 1.160766 31 6 0 3.569567 3.045406 0.792111 32 1 0 4.631958 2.806502 0.804475 33 1 0 3.434974 4.015603 0.313782 34 1 0 3.215566 3.117283 1.821399 35 17 0 -1.196187 2.989068 -1.922625 36 1 0 -0.380418 -2.987549 0.467268 37 35 0 -2.574010 -1.649945 -1.010238 38 8 0 -3.305097 0.244893 2.056641 39 6 0 -3.559178 1.430281 2.825908 40 1 0 -4.387349 1.238109 3.503874 41 1 0 -2.659123 1.632565 3.399326 42 1 0 -3.791500 2.274514 2.179117 43 1 0 -4.068908 0.049063 1.505270 44 17 0 2.520910 -3.107694 -0.180237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2663379 0.1791355 0.1356090 General basis read from cards: (5D, 7F) There are 1353 symmetry adapted cartesian basis functions of A symmetry. There are 1205 symmetry adapted basis functions of A symmetry. 1205 basis functions, 1757 primitive gaussians, 1353 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2654.0539886170 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 = 2654.0081165945 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= 1205 RedAO= T EigKep= 1.06D-06 NBF= 1205 NBsUse= 1200 1.00D-06 EigRej= 8.80D-07 NBFU= 1200 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= 22952268. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2125 1477. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2284 1338. Error on total polarization charges = 0.01751 SCF Done: E(RwB97XD) = -4268.10563326 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1200 NBasis= 1205 NAE= 100 NBE= 100 NFC= 0 NFV= 0 NROrb= 1200 NOA= 100 NOB= 100 NVA= 1100 NVB= 1100 **** Warning!!: The largest alpha MO coefficient is 0.12707137D+03 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= 1.10D-13 1.00D-09 XBig12= 9.14D+01 1.46D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.10D-13 1.00D-09 XBig12= 7.95D+00 2.33D-01. 132 vectors produced by pass 2 Test12= 1.10D-13 1.00D-09 XBig12= 2.65D-01 4.72D-02. 132 vectors produced by pass 3 Test12= 1.10D-13 1.00D-09 XBig12= 5.41D-03 8.25D-03. 132 vectors produced by pass 4 Test12= 1.10D-13 1.00D-09 XBig12= 7.28D-05 9.07D-04. 132 vectors produced by pass 5 Test12= 1.10D-13 1.00D-09 XBig12= 6.47D-07 4.25D-05. 132 vectors produced by pass 6 Test12= 1.10D-13 1.00D-09 XBig12= 4.96D-09 3.62D-06. 69 vectors produced by pass 7 Test12= 1.10D-13 1.00D-09 XBig12= 3.56D-11 3.32D-07. 3 vectors produced by pass 8 Test12= 1.10D-13 1.00D-09 XBig12= 2.44D-13 2.50D-08. 3 vectors produced by pass 9 Test12= 1.10D-13 1.00D-09 XBig12= 1.65D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 999 with 135 vectors. Isotropic polarizability for W= 0.000000 301.89 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15213-101.70967-101.70406 -62.69901 -56.49046 Alpha occ. eigenvalues -- -56.48680 -56.48676 -19.33245 -19.32033 -19.26558 Alpha occ. eigenvalues -- -10.44051 -10.39186 -10.38301 -10.38119 -10.37884 Alpha occ. eigenvalues -- -10.36882 -10.36146 -10.35583 -10.35098 -10.33999 Alpha occ. eigenvalues -- -10.32725 -10.29736 -10.27890 -10.27706 -9.59520 Alpha occ. eigenvalues -- -9.58969 -8.83886 -7.34165 -7.33600 -7.33305 Alpha occ. eigenvalues -- -7.33285 -7.32753 -7.32751 -6.66048 -6.64888 Alpha occ. eigenvalues -- -6.64875 -2.76427 -2.76096 -2.76086 -2.75148 Alpha occ. eigenvalues -- -2.75148 -1.21148 -1.19612 -1.15470 -1.00795 Alpha occ. eigenvalues -- -0.99768 -0.98259 -0.92923 -0.91798 -0.89498 Alpha occ. eigenvalues -- -0.86735 -0.84784 -0.84366 -0.82559 -0.80906 Alpha occ. eigenvalues -- -0.77963 -0.74120 -0.72071 -0.70703 -0.70419 Alpha occ. eigenvalues -- -0.69151 -0.66036 -0.64777 -0.62934 -0.62103 Alpha occ. eigenvalues -- -0.61091 -0.60484 -0.58501 -0.57479 -0.57213 Alpha occ. eigenvalues -- -0.55887 -0.55215 -0.54194 -0.53348 -0.52280 Alpha occ. eigenvalues -- -0.52201 -0.51919 -0.51229 -0.50464 -0.49306 Alpha occ. eigenvalues -- -0.48942 -0.48635 -0.47789 -0.47323 -0.46865 Alpha occ. eigenvalues -- -0.46455 -0.45877 -0.45156 -0.44356 -0.43709 Alpha occ. eigenvalues -- -0.43020 -0.42669 -0.41266 -0.40690 -0.40456 Alpha occ. eigenvalues -- -0.39874 -0.39214 -0.38935 -0.38556 -0.34699 Alpha virt. eigenvalues -- -0.01319 0.02926 0.04516 0.05057 0.05249 Alpha virt. eigenvalues -- 0.05403 0.06291 0.06804 0.07146 0.07575 Alpha virt. eigenvalues -- 0.07682 0.08550 0.08671 0.09028 0.09480 Alpha virt. eigenvalues -- 0.09785 0.10193 0.10454 0.10608 0.11070 Alpha virt. eigenvalues -- 0.11335 0.11992 0.12416 0.12521 0.12792 Alpha virt. eigenvalues -- 0.13340 0.13729 0.13938 0.14270 0.14650 Alpha virt. eigenvalues -- 0.15251 0.15432 0.15489 0.15784 0.16123 Alpha virt. eigenvalues -- 0.16505 0.16894 0.17333 0.17638 0.18032 Alpha virt. eigenvalues -- 0.18109 0.18854 0.19005 0.19160 0.19428 Alpha virt. eigenvalues -- 0.20202 0.20516 0.20630 0.21073 0.21259 Alpha virt. eigenvalues -- 0.21834 0.22141 0.22198 0.22309 0.22742 Alpha virt. eigenvalues -- 0.22904 0.23173 0.23715 0.24245 0.24482 Alpha virt. eigenvalues -- 0.24729 0.24934 0.25108 0.25274 0.25431 Alpha virt. eigenvalues -- 0.25838 0.25972 0.26021 0.26131 0.26548 Alpha virt. eigenvalues -- 0.27065 0.27211 0.27445 0.27711 0.27910 Alpha virt. eigenvalues -- 0.28138 0.28382 0.28495 0.28876 0.28956 Alpha virt. eigenvalues -- 0.29057 0.29417 0.29757 0.29877 0.30074 Alpha virt. eigenvalues -- 0.30554 0.30722 0.30837 0.31166 0.31338 Alpha virt. eigenvalues -- 0.31584 0.31757 0.31924 0.32059 0.32414 Alpha virt. eigenvalues -- 0.32618 0.32812 0.33029 0.33294 0.33625 Alpha virt. eigenvalues -- 0.33873 0.34155 0.34510 0.34687 0.35087 Alpha virt. eigenvalues -- 0.35117 0.35511 0.35676 0.35942 0.36199 Alpha virt. eigenvalues -- 0.36351 0.36747 0.36870 0.37136 0.37411 Alpha virt. eigenvalues -- 0.37478 0.37830 0.38180 0.38437 0.38665 Alpha virt. eigenvalues -- 0.38888 0.39171 0.39645 0.39713 0.39908 Alpha virt. eigenvalues -- 0.40384 0.40529 0.40634 0.41532 0.41716 Alpha virt. eigenvalues -- 0.41911 0.42100 0.42230 0.42766 0.43108 Alpha virt. eigenvalues -- 0.43149 0.43374 0.43490 0.43855 0.43932 Alpha virt. eigenvalues -- 0.44292 0.44453 0.45032 0.45240 0.45730 Alpha virt. eigenvalues -- 0.45851 0.45987 0.46204 0.46464 0.46711 Alpha virt. eigenvalues -- 0.47000 0.47364 0.47495 0.47963 0.48148 Alpha virt. eigenvalues -- 0.48465 0.48522 0.49108 0.49151 0.49402 Alpha virt. eigenvalues -- 0.49427 0.49624 0.49925 0.50548 0.50777 Alpha virt. eigenvalues -- 0.51104 0.51378 0.51604 0.51910 0.52390 Alpha virt. eigenvalues -- 0.52677 0.52787 0.53190 0.53292 0.53717 Alpha virt. eigenvalues -- 0.53849 0.54041 0.54247 0.54792 0.54966 Alpha virt. eigenvalues -- 0.55275 0.55370 0.55536 0.56092 0.56273 Alpha virt. eigenvalues -- 0.56517 0.56753 0.57499 0.57872 0.58117 Alpha virt. eigenvalues -- 0.58294 0.58429 0.58711 0.58872 0.59102 Alpha virt. eigenvalues -- 0.59405 0.59466 0.60065 0.60395 0.60549 Alpha virt. eigenvalues -- 0.60976 0.61172 0.61365 0.61562 0.61908 Alpha virt. eigenvalues -- 0.62340 0.62756 0.62818 0.63266 0.63472 Alpha virt. eigenvalues -- 0.63682 0.64155 0.64505 0.64708 0.65083 Alpha virt. eigenvalues -- 0.65234 0.65618 0.65854 0.66352 0.66439 Alpha virt. eigenvalues -- 0.66584 0.66936 0.67162 0.67379 0.67830 Alpha virt. eigenvalues -- 0.68134 0.68296 0.68684 0.68907 0.69313 Alpha virt. eigenvalues -- 0.69665 0.69905 0.70096 0.70346 0.70585 Alpha virt. eigenvalues -- 0.70802 0.71030 0.71425 0.71783 0.72027 Alpha virt. eigenvalues -- 0.72156 0.72524 0.72778 0.73226 0.73494 Alpha virt. eigenvalues -- 0.73829 0.73885 0.74204 0.74632 0.75114 Alpha virt. eigenvalues -- 0.75362 0.75471 0.75692 0.76185 0.76374 Alpha virt. eigenvalues -- 0.76669 0.76786 0.77456 0.77877 0.78271 Alpha virt. eigenvalues -- 0.78336 0.78790 0.78965 0.79309 0.79622 Alpha virt. eigenvalues -- 0.79951 0.80199 0.80332 0.80728 0.80900 Alpha virt. eigenvalues -- 0.81346 0.81500 0.81920 0.82116 0.82285 Alpha virt. eigenvalues -- 0.82605 0.83271 0.83542 0.83892 0.84080 Alpha virt. eigenvalues -- 0.84418 0.84622 0.84857 0.85182 0.85480 Alpha virt. eigenvalues -- 0.85591 0.85971 0.86260 0.86721 0.87063 Alpha virt. eigenvalues -- 0.87158 0.87792 0.87902 0.88456 0.88937 Alpha virt. eigenvalues -- 0.89307 0.89926 0.90117 0.90333 0.90612 Alpha virt. eigenvalues -- 0.90838 0.91011 0.91656 0.91821 0.92047 Alpha virt. eigenvalues -- 0.92450 0.92495 0.93119 0.93687 0.93927 Alpha virt. eigenvalues -- 0.94375 0.94577 0.95266 0.95421 0.95921 Alpha virt. eigenvalues -- 0.96338 0.96653 0.97313 0.97687 0.97998 Alpha virt. eigenvalues -- 0.98239 0.98668 0.99138 0.99474 1.00002 Alpha virt. eigenvalues -- 1.00824 1.01256 1.01607 1.02127 1.02517 Alpha virt. eigenvalues -- 1.03352 1.03462 1.03693 1.04642 1.04733 Alpha virt. eigenvalues -- 1.04875 1.05445 1.06472 1.06732 1.07219 Alpha virt. eigenvalues -- 1.08010 1.08473 1.09119 1.09286 1.09752 Alpha virt. eigenvalues -- 1.10596 1.10902 1.11513 1.11833 1.12390 Alpha virt. eigenvalues -- 1.12694 1.13608 1.14135 1.14654 1.15379 Alpha virt. eigenvalues -- 1.15989 1.16078 1.16453 1.16827 1.17739 Alpha virt. eigenvalues -- 1.18306 1.18722 1.19676 1.20074 1.20915 Alpha virt. eigenvalues -- 1.21239 1.21618 1.22407 1.23029 1.23302 Alpha virt. eigenvalues -- 1.23633 1.24348 1.25009 1.25443 1.26678 Alpha virt. eigenvalues -- 1.26939 1.27675 1.28381 1.29066 1.29283 Alpha virt. eigenvalues -- 1.29696 1.29902 1.30420 1.31529 1.31631 Alpha virt. eigenvalues -- 1.32273 1.33050 1.33949 1.34493 1.34917 Alpha virt. eigenvalues -- 1.35245 1.35928 1.36216 1.36342 1.36697 Alpha virt. eigenvalues -- 1.37543 1.37990 1.38261 1.38382 1.39180 Alpha virt. eigenvalues -- 1.39949 1.40285 1.40777 1.41251 1.41701 Alpha virt. eigenvalues -- 1.41788 1.42182 1.42778 1.43424 1.44089 Alpha virt. eigenvalues -- 1.44569 1.45555 1.45836 1.45989 1.46393 Alpha virt. eigenvalues -- 1.47132 1.47333 1.48314 1.48702 1.49030 Alpha virt. eigenvalues -- 1.49244 1.49494 1.50280 1.50542 1.51267 Alpha virt. eigenvalues -- 1.51323 1.51699 1.52587 1.53036 1.53095 Alpha virt. eigenvalues -- 1.53643 1.54333 1.54335 1.55041 1.56028 Alpha virt. eigenvalues -- 1.56105 1.56414 1.57407 1.57818 1.58478 Alpha virt. eigenvalues -- 1.59036 1.59391 1.60198 1.60394 1.60559 Alpha virt. eigenvalues -- 1.61364 1.61729 1.62758 1.63222 1.63561 Alpha virt. eigenvalues -- 1.63786 1.64293 1.64718 1.65470 1.65694 Alpha virt. eigenvalues -- 1.66256 1.66760 1.67069 1.68187 1.68569 Alpha virt. eigenvalues -- 1.68837 1.69329 1.70153 1.70544 1.70823 Alpha virt. eigenvalues -- 1.71310 1.71352 1.71651 1.72609 1.73271 Alpha virt. eigenvalues -- 1.73573 1.73873 1.74144 1.74755 1.75099 Alpha virt. eigenvalues -- 1.75454 1.75833 1.76288 1.76475 1.77314 Alpha virt. eigenvalues -- 1.77899 1.77935 1.78635 1.79633 1.80033 Alpha virt. eigenvalues -- 1.81026 1.81294 1.81701 1.81891 1.82602 Alpha virt. eigenvalues -- 1.83519 1.84003 1.84566 1.84991 1.85787 Alpha virt. eigenvalues -- 1.86590 1.86799 1.87339 1.87750 1.88508 Alpha virt. eigenvalues -- 1.88726 1.89502 1.89935 1.91081 1.91315 Alpha virt. eigenvalues -- 1.91948 1.92849 1.93863 1.94420 1.94646 Alpha virt. eigenvalues -- 1.95611 1.95913 1.96374 1.97614 1.98264 Alpha virt. eigenvalues -- 1.98910 1.98991 2.00117 2.00447 2.01894 Alpha virt. eigenvalues -- 2.02226 2.03517 2.03775 2.04046 2.05125 Alpha virt. eigenvalues -- 2.06544 2.07411 2.08227 2.08966 2.09663 Alpha virt. eigenvalues -- 2.10034 2.10978 2.11659 2.12103 2.12395 Alpha virt. eigenvalues -- 2.12930 2.13545 2.14236 2.14762 2.15344 Alpha virt. eigenvalues -- 2.16237 2.16896 2.17918 2.19252 2.19829 Alpha virt. eigenvalues -- 2.20307 2.21105 2.21907 2.22475 2.22840 Alpha virt. eigenvalues -- 2.24000 2.24473 2.24809 2.25176 2.25680 Alpha virt. eigenvalues -- 2.26649 2.27486 2.27868 2.28918 2.30170 Alpha virt. eigenvalues -- 2.30771 2.31602 2.32022 2.32426 2.33970 Alpha virt. eigenvalues -- 2.34018 2.34175 2.35024 2.35671 2.35775 Alpha virt. eigenvalues -- 2.36780 2.37599 2.38183 2.39539 2.40176 Alpha virt. eigenvalues -- 2.40630 2.42160 2.43200 2.44007 2.44380 Alpha virt. eigenvalues -- 2.45114 2.46306 2.47221 2.47996 2.48400 Alpha virt. eigenvalues -- 2.49071 2.49739 2.51977 2.52536 2.53865 Alpha virt. eigenvalues -- 2.54809 2.56541 2.57373 2.60235 2.60784 Alpha virt. eigenvalues -- 2.61679 2.62491 2.64665 2.66117 2.66390 Alpha virt. eigenvalues -- 2.66744 2.68125 2.68829 2.69334 2.69990 Alpha virt. eigenvalues -- 2.71550 2.72612 2.72745 2.73857 2.75014 Alpha virt. eigenvalues -- 2.75870 2.76054 2.77116 2.78234 2.78702 Alpha virt. eigenvalues -- 2.79865 2.80267 2.82209 2.83846 2.84837 Alpha virt. eigenvalues -- 2.85570 2.85978 2.86725 2.86857 2.88674 Alpha virt. eigenvalues -- 2.89090 2.89203 2.90156 2.90686 2.91165 Alpha virt. eigenvalues -- 2.91588 2.93244 2.93873 2.95072 2.95271 Alpha virt. eigenvalues -- 2.96032 2.96173 2.97020 2.97629 2.98108 Alpha virt. eigenvalues -- 2.98636 2.99622 3.00107 3.00452 3.01497 Alpha virt. eigenvalues -- 3.02068 3.03045 3.03502 3.03848 3.04582 Alpha virt. eigenvalues -- 3.05740 3.06247 3.06934 3.08596 3.09307 Alpha virt. eigenvalues -- 3.09447 3.09990 3.10605 3.11415 3.12207 Alpha virt. eigenvalues -- 3.12604 3.13372 3.13878 3.14049 3.15658 Alpha virt. eigenvalues -- 3.16505 3.17571 3.17783 3.17948 3.18194 Alpha virt. eigenvalues -- 3.19840 3.20285 3.20733 3.21106 3.21836 Alpha virt. eigenvalues -- 3.22606 3.23728 3.25033 3.25745 3.26175 Alpha virt. eigenvalues -- 3.26930 3.27516 3.28517 3.28762 3.30357 Alpha virt. eigenvalues -- 3.30799 3.31280 3.32108 3.32269 3.33247 Alpha virt. eigenvalues -- 3.33884 3.34666 3.35168 3.35638 3.36511 Alpha virt. eigenvalues -- 3.37661 3.38376 3.38683 3.39169 3.39733 Alpha virt. eigenvalues -- 3.40274 3.41265 3.41498 3.42148 3.43349 Alpha virt. eigenvalues -- 3.43751 3.44420 3.45062 3.45876 3.46432 Alpha virt. eigenvalues -- 3.47003 3.47372 3.48185 3.48324 3.49147 Alpha virt. eigenvalues -- 3.49395 3.49728 3.50470 3.51265 3.51742 Alpha virt. eigenvalues -- 3.52846 3.53385 3.53529 3.55019 3.55119 Alpha virt. eigenvalues -- 3.55759 3.55863 3.56741 3.57153 3.57938 Alpha virt. eigenvalues -- 3.58200 3.58532 3.59390 3.59745 3.60621 Alpha virt. eigenvalues -- 3.60916 3.61046 3.62729 3.62930 3.63967 Alpha virt. eigenvalues -- 3.64276 3.64553 3.65345 3.66074 3.66606 Alpha virt. eigenvalues -- 3.67149 3.67210 3.67512 3.68007 3.69416 Alpha virt. eigenvalues -- 3.70511 3.70810 3.71023 3.71332 3.72102 Alpha virt. eigenvalues -- 3.72676 3.73049 3.73615 3.74259 3.74750 Alpha virt. eigenvalues -- 3.75309 3.75747 3.76619 3.77429 3.77626 Alpha virt. eigenvalues -- 3.78157 3.78938 3.79347 3.80714 3.81575 Alpha virt. eigenvalues -- 3.82338 3.82621 3.83467 3.83986 3.85846 Alpha virt. eigenvalues -- 3.86115 3.87687 3.88404 3.88567 3.88960 Alpha virt. eigenvalues -- 3.89396 3.89787 3.90425 3.91413 3.92319 Alpha virt. eigenvalues -- 3.92590 3.93285 3.94044 3.94837 3.96201 Alpha virt. eigenvalues -- 3.96622 3.97463 3.98320 3.99383 4.00229 Alpha virt. eigenvalues -- 4.01036 4.02101 4.02517 4.03468 4.03885 Alpha virt. eigenvalues -- 4.04369 4.05581 4.06071 4.06943 4.07144 Alpha virt. eigenvalues -- 4.08203 4.08834 4.09690 4.10430 4.11143 Alpha virt. eigenvalues -- 4.11496 4.12069 4.13084 4.13765 4.14202 Alpha virt. eigenvalues -- 4.14872 4.16573 4.17494 4.17607 4.18729 Alpha virt. eigenvalues -- 4.19284 4.19806 4.20065 4.21103 4.21378 Alpha virt. eigenvalues -- 4.22149 4.22537 4.22945 4.23221 4.24171 Alpha virt. eigenvalues -- 4.24766 4.25256 4.26047 4.26594 4.27245 Alpha virt. eigenvalues -- 4.27708 4.28061 4.28411 4.29093 4.29840 Alpha virt. eigenvalues -- 4.30420 4.30515 4.31915 4.32305 4.32781 Alpha virt. eigenvalues -- 4.33521 4.34116 4.34841 4.35729 4.36521 Alpha virt. eigenvalues -- 4.36883 4.37408 4.38139 4.38645 4.39055 Alpha virt. eigenvalues -- 4.39511 4.40586 4.41203 4.41344 4.41775 Alpha virt. eigenvalues -- 4.42842 4.43347 4.43877 4.44503 4.44895 Alpha virt. eigenvalues -- 4.45229 4.47049 4.48281 4.48425 4.49103 Alpha virt. eigenvalues -- 4.50676 4.50958 4.51935 4.52834 4.53317 Alpha virt. eigenvalues -- 4.53335 4.54268 4.54762 4.55296 4.56537 Alpha virt. eigenvalues -- 4.57453 4.57811 4.58562 4.59386 4.60165 Alpha virt. eigenvalues -- 4.60726 4.61583 4.62619 4.63621 4.63923 Alpha virt. eigenvalues -- 4.64479 4.66109 4.66649 4.66948 4.67819 Alpha virt. eigenvalues -- 4.68218 4.69200 4.69783 4.70918 4.71573 Alpha virt. eigenvalues -- 4.72548 4.73671 4.75002 4.75322 4.76155 Alpha virt. eigenvalues -- 4.77120 4.77363 4.78846 4.79133 4.80031 Alpha virt. eigenvalues -- 4.80262 4.81697 4.82828 4.83625 4.84551 Alpha virt. eigenvalues -- 4.84812 4.86557 4.86812 4.88468 4.88651 Alpha virt. eigenvalues -- 4.89178 4.90014 4.90321 4.91413 4.92018 Alpha virt. eigenvalues -- 4.93574 4.93849 4.94291 4.95949 4.96774 Alpha virt. eigenvalues -- 4.97750 4.99000 4.99874 5.00023 5.01083 Alpha virt. eigenvalues -- 5.01860 5.03477 5.04588 5.06026 5.06798 Alpha virt. eigenvalues -- 5.07781 5.08367 5.08727 5.09195 5.10377 Alpha virt. eigenvalues -- 5.10706 5.11514 5.13395 5.14446 5.14939 Alpha virt. eigenvalues -- 5.16367 5.17051 5.17602 5.18550 5.20535 Alpha virt. eigenvalues -- 5.21232 5.21889 5.22803 5.23344 5.25655 Alpha virt. eigenvalues -- 5.26318 5.27305 5.28382 5.29198 5.29582 Alpha virt. eigenvalues -- 5.30359 5.31007 5.32995 5.34490 5.35298 Alpha virt. eigenvalues -- 5.35687 5.36241 5.37022 5.38052 5.38996 Alpha virt. eigenvalues -- 5.39309 5.39461 5.40276 5.42925 5.43898 Alpha virt. eigenvalues -- 5.44674 5.45240 5.46744 5.48009 5.48781 Alpha virt. eigenvalues -- 5.49506 5.51211 5.51506 5.51928 5.52588 Alpha virt. eigenvalues -- 5.54011 5.54692 5.56630 5.57657 5.59242 Alpha virt. eigenvalues -- 5.60137 5.61473 5.62938 5.63711 5.64204 Alpha virt. eigenvalues -- 5.65180 5.65756 5.67848 5.68322 5.69470 Alpha virt. eigenvalues -- 5.70971 5.71900 5.72215 5.74043 5.75176 Alpha virt. eigenvalues -- 5.75553 5.76617 5.77548 5.79778 5.79997 Alpha virt. eigenvalues -- 5.81257 5.81404 5.81827 5.83557 5.85363 Alpha virt. eigenvalues -- 5.86890 5.87996 5.88503 5.88805 5.89694 Alpha virt. eigenvalues -- 5.91622 5.92806 5.93959 5.95461 5.95723 Alpha virt. eigenvalues -- 5.97606 5.98850 6.03510 6.04943 6.08145 Alpha virt. eigenvalues -- 6.17707 6.19253 6.24648 6.27244 6.28291 Alpha virt. eigenvalues -- 6.30341 6.31361 6.50240 6.54527 6.63437 Alpha virt. eigenvalues -- 6.69716 6.74356 6.83984 6.88770 7.01824 Alpha virt. eigenvalues -- 7.04549 7.15580 7.21271 7.24885 7.27694 Alpha virt. eigenvalues -- 7.43127 7.45479 7.47032 7.56661 7.71678 Alpha virt. eigenvalues -- 7.78617 7.80724 7.83704 7.86482 8.26079 Alpha virt. eigenvalues -- 8.31746 8.32415 8.33235 8.36674 8.41961 Alpha virt. eigenvalues -- 8.43473 8.49694 8.51933 8.53178 8.54825 Alpha virt. eigenvalues -- 11.19304 11.20406 11.23512 11.26385 11.65735 Alpha virt. eigenvalues -- 11.68011 23.32403 23.39282 23.39402 23.51823 Alpha virt. eigenvalues -- 23.57588 23.61428 23.67049 23.71773 23.83924 Alpha virt. eigenvalues -- 23.85929 23.91804 23.94606 23.99906 24.04026 Alpha virt. eigenvalues -- 27.06367 27.09353 44.57162 45.03851 45.10496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.764000 0.142031 -0.185251 -0.015386 0.016769 -0.008023 2 C 0.142031 6.617846 0.231812 0.136626 -0.069054 -0.091048 3 H -0.185251 0.231812 0.752133 -0.147577 0.006756 0.002150 4 H -0.015386 0.136626 -0.147577 0.742026 -0.096882 -0.004350 5 C 0.016769 -0.069054 0.006756 -0.096882 6.012127 0.300215 6 H -0.008023 -0.091048 0.002150 -0.004350 0.300215 0.643233 7 C 0.021563 -0.024485 0.005566 0.007972 0.056731 0.043340 8 H 0.022722 0.006124 0.005461 -0.004430 0.031112 -0.010617 9 C 0.046586 0.006060 0.001764 -0.002334 -0.048534 -0.011907 10 H 0.007777 0.004826 0.001521 0.000104 0.006856 0.000336 11 C 0.094812 0.011035 -0.002079 -0.006286 -0.005498 0.008027 12 C -0.014581 0.012419 0.003406 -0.001410 -0.003910 -0.000709 13 H -0.005906 0.000679 0.000023 -0.000010 -0.000479 -0.000044 14 C -0.024496 0.004800 0.001613 0.000083 0.001476 0.000439 15 H 0.000143 -0.000223 -0.000375 0.000087 -0.000025 0.000006 16 C 0.111772 -0.085488 -0.025420 0.018624 -0.015481 -0.003140 17 H 0.089796 -0.016563 -0.030585 0.006387 -0.002599 -0.000336 18 C -0.200174 0.051231 -0.013195 0.000202 -0.000457 0.001062 19 H -0.027989 -0.001166 0.016577 -0.013463 0.003448 0.000397 20 H -0.024676 -0.007702 0.002483 -0.000490 -0.000403 0.000034 21 C -0.073039 0.103974 0.052131 -0.068545 0.001629 -0.006730 22 H 0.002417 -0.020038 0.005761 -0.011046 -0.002195 0.001303 23 O -0.419292 -0.102984 0.084431 0.017311 -0.112692 -0.028796 24 H 0.002077 -0.013139 0.005178 0.001360 0.004942 0.008149 25 H -0.073336 -0.251106 -0.058141 0.071380 -0.059902 -0.002258 26 O 0.005311 0.091112 -0.024269 -0.019743 -0.097047 -0.085539 27 C -0.000922 -0.009400 -0.001097 0.000862 -0.004006 -0.010120 28 H 0.000427 -0.000666 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-0.001385 -0.000851 22 H -0.024780 -0.004297 -0.000875 -0.000037 0.000017 0.000294 23 O 0.026854 0.069750 -0.007929 0.000445 0.003003 -0.004251 24 H -0.072749 -0.001148 -0.000065 -0.000010 -0.000019 -0.000040 25 H -0.012335 -0.002000 0.000018 -0.000003 -0.000046 0.000047 26 O 0.000575 0.000246 -0.000005 0.000001 0.000037 0.000001 27 C 0.000179 0.000005 0.000000 0.000000 -0.000001 0.000000 28 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000022 -0.000065 0.000000 0.000000 -0.000001 0.000000 32 H 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 33 H 0.000006 0.000003 0.000001 0.000000 0.000001 0.000000 34 H -0.000002 0.000011 -0.000004 0.000000 0.000000 0.000000 35 Cl 0.000631 -0.000259 -0.001197 -0.000016 0.000034 0.000778 36 H 0.003854 0.001763 0.000045 0.000009 0.000005 0.000015 37 Br 35.301887 -0.004686 -0.000616 -0.000108 0.000152 -0.001071 38 O -0.004686 8.721413 0.077555 -0.047873 -0.008307 -0.047337 39 C -0.000616 0.077555 5.239908 0.399343 0.378522 0.350076 40 H -0.000108 -0.047873 0.399343 0.395412 0.006577 0.009405 41 H 0.000152 -0.008307 0.378522 0.006577 0.422690 0.011719 42 H -0.001071 -0.047337 0.350076 0.009405 0.011719 0.390932 43 H 0.002385 0.068698 -0.042790 0.012661 -0.007738 0.017551 44 Cl -0.001704 0.000023 0.000003 -0.000001 -0.000009 0.000003 43 44 1 C -0.000690 -0.020729 2 C 0.000172 -0.001649 3 H -0.000191 0.000153 4 H 0.000023 0.000220 5 C -0.000004 -0.006966 6 H 0.000000 0.000171 7 C -0.000016 0.050448 8 H -0.000001 0.018207 9 C 0.000098 -0.204386 10 H 0.000014 -0.092865 11 C -0.000895 0.105403 12 C -0.003575 -0.052338 13 H -0.001157 0.006443 14 C 0.012720 0.003849 15 H 0.027810 -0.000356 16 C 0.047460 0.002162 17 H 0.018133 -0.000578 18 C -0.034324 -0.000005 19 H 0.004590 0.000004 20 H 0.010195 -0.000003 21 C -0.003933 -0.002716 22 H 0.000541 -0.000450 23 O -0.005738 0.074298 24 H -0.000146 0.074932 25 H 0.000164 0.013759 26 O -0.000017 0.018227 27 C 0.000000 0.028590 28 H 0.000000 -0.011340 29 H 0.000000 -0.002461 30 H 0.000000 -0.001678 31 C 0.000001 -0.000276 32 H 0.000000 -0.000103 33 H 0.000000 0.000028 34 H 0.000000 -0.000044 35 Cl -0.000083 0.000006 36 H -0.000033 -0.024942 37 Br 0.002385 -0.001704 38 O 0.068698 0.000023 39 C -0.042790 0.000003 40 H 0.012661 -0.000001 41 H -0.007738 -0.000009 42 H 0.017551 0.000003 43 H 0.709581 0.000007 44 Cl 0.000007 17.438449 Mulliken charges: 1 1 C -0.087393 2 C -0.887461 3 H 0.320023 4 H 0.429288 5 C 0.754602 6 H 0.359178 7 C 0.524860 8 H 0.346288 9 C 0.057445 10 H 0.438394 11 C -0.349866 12 C -0.494620 13 H 0.369286 14 C -0.202925 15 H 0.370070 16 C 0.432806 17 H 0.146929 18 C -0.854218 19 H 0.464712 20 H 0.371623 21 C 0.173569 22 H 0.218113 23 O -0.147122 24 H 0.417687 25 H 0.444451 26 O -0.468128 27 C -1.575746 28 H 0.272236 29 H 0.295383 30 H 0.279966 31 C -1.586505 32 H 0.273086 33 H 0.288488 34 H 0.300348 35 Cl -0.374081 36 H 0.276056 37 Br -0.271187 38 O -0.332375 39 C -0.429198 40 H 0.220599 41 H 0.195393 42 H 0.261205 43 H 0.168529 44 Cl -0.409786 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357058 2 C -0.138150 5 C 1.113780 7 C 0.871147 9 C 0.495839 11 C 0.067821 12 C 0.150722 14 C 0.167145 16 C 0.579735 18 C -0.017882 21 C 0.391682 23 O -0.147122 26 O -0.468128 27 C -0.728160 31 C -0.724583 35 Cl -0.374081 37 Br -0.271187 38 O -0.163846 39 C 0.247998 44 Cl -0.409786 APT charges: 1 1 C 0.544653 2 C -0.087806 3 H -0.005918 4 H 0.026837 5 C 0.760449 6 H -0.076785 7 C 0.651957 8 H -0.058370 9 C 0.420446 10 H -0.023434 11 C 0.574425 12 C -0.010474 13 H 0.005980 14 C 0.243627 15 H 0.045035 16 C 1.407753 17 H -0.003485 18 C -0.198346 19 H 0.040430 20 H 0.061017 21 C 0.501717 22 H 0.000096 23 O -1.260596 24 H -0.027676 25 H -0.021179 26 O -1.098915 27 C -0.023691 28 H 0.013259 29 H -0.005281 30 H -0.003402 31 C -0.005725 32 H -0.015107 33 H -0.004108 34 H -0.005024 35 Cl -0.410598 36 H 0.056723 37 Br -0.303714 38 O -1.088319 39 C 0.461478 40 H 0.000168 41 H 0.035179 42 H -0.001403 43 H 0.320462 44 Cl -0.432336 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.523474 2 C -0.066888 5 C 0.683664 7 C 0.593587 9 C 0.397012 11 C 0.546749 12 C 0.052229 14 C 0.288662 16 C 1.404269 18 C -0.096899 21 C 0.501814 23 O -1.260596 26 O -1.098915 27 C -0.019116 31 C -0.029963 35 Cl -0.410598 37 Br -0.303714 38 O -0.767858 39 C 0.495422 44 Cl -0.432336 Electronic spatial extent (au): = 8286.9853 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4638 Y= 2.8648 Z= 5.5433 Tot= 9.7284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.0277 YY= -140.0290 ZZ= -130.4352 XY= 0.0397 XZ= -23.9557 YZ= 3.6404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.1363 YY= -14.8651 ZZ= -5.2712 XY= 0.0397 XZ= -23.9557 YZ= 3.6404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -193.4221 YYY= -20.4374 ZZZ= 19.0724 XYY= -36.2198 XXY= 29.2874 XXZ= 47.7183 XZZ= -71.0536 YZZ= -8.3137 YYZ= 17.7632 XYZ= -27.6725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4787.3310 YYYY= -3349.1168 ZZZZ= -1190.7284 XXXY= 33.3915 XXXZ= -269.3464 YYYX= 170.6133 YYYZ= 59.6418 ZZZX= -69.2237 ZZZY= 102.8695 XXYY= -1433.9799 XXZZ= -971.4918 YYZZ= -750.2133 XXYZ= 71.2628 YYXZ= -38.1418 ZZXY= -18.8441 N-N= 2.654008116594D+03 E-N=-1.542453884181D+04 KE= 4.259145863453D+03 Exact polarizability: 314.999 -8.285 312.659 -5.720 0.702 278.007 Approx polarizability: 242.948 -4.657 249.600 -1.705 1.108 240.995 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. Full mass-weighted force constant matrix: Low frequencies --- -380.3429 -6.3629 -0.0117 -0.0111 -0.0095 5.9340 Low frequencies --- 8.1607 31.4114 37.8418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 204.2939078 90.2427916 135.6982527 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 -- -380.3423 31.0720 37.7948 Red. masses -- 7.4132 4.9093 4.4722 Frc consts -- 0.6318 0.0028 0.0038 IR Inten -- 912.3947 0.4654 3.9387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 0.01 0.03 0.01 -0.01 -0.02 2 6 -0.01 0.00 0.01 0.02 0.01 0.05 -0.03 0.00 0.02 3 1 0.00 0.01 0.01 0.00 0.00 0.05 -0.09 0.00 0.00 4 1 -0.02 -0.01 0.00 0.02 0.01 0.06 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 0.02 0.01 0.07 -0.03 0.02 0.11 6 1 -0.01 0.00 0.00 0.04 0.05 0.07 0.04 0.07 0.13 7 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 0.03 0.04 8 1 0.00 0.00 0.00 0.01 0.05 -0.02 0.01 0.06 0.04 9 6 0.00 0.01 0.01 0.02 -0.01 -0.06 -0.01 -0.01 -0.02 10 1 0.00 0.01 0.01 0.06 -0.08 -0.06 -0.02 -0.06 -0.03 11 6 -0.01 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 12 6 0.02 -0.09 -0.01 0.03 0.01 0.03 -0.01 0.00 -0.01 13 1 0.01 -0.10 -0.01 0.05 0.03 0.03 0.00 0.00 -0.01 14 6 0.08 0.01 -0.05 0.03 0.01 0.05 -0.01 0.01 0.00 15 1 0.02 0.24 0.04 0.05 0.02 0.09 -0.01 0.03 0.01 16 6 0.55 -0.03 -0.26 0.02 0.02 0.02 0.01 0.02 -0.03 17 1 -0.03 -0.02 0.02 -0.01 0.04 0.03 0.04 0.03 -0.05 18 6 0.07 -0.03 -0.02 0.03 0.00 -0.01 0.00 -0.01 -0.06 19 1 0.01 -0.04 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.09 20 1 0.05 -0.21 0.09 0.03 0.00 -0.02 0.01 -0.03 -0.07 21 6 0.00 0.04 -0.06 0.04 -0.01 0.00 0.02 -0.04 -0.06 22 1 0.01 0.03 -0.06 0.06 -0.03 0.02 0.04 -0.07 -0.03 23 8 -0.14 -0.02 0.04 0.03 0.01 0.03 0.00 -0.01 -0.03 24 1 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.01 -0.02 -0.02 25 1 0.00 -0.08 0.07 0.06 0.01 0.04 0.05 0.01 -0.01 26 8 -0.03 0.00 0.00 0.02 -0.02 0.02 -0.05 0.00 0.08 27 6 0.00 0.00 0.00 0.02 0.01 -0.05 -0.01 0.04 0.06 28 1 0.00 0.01 0.00 0.01 0.03 -0.08 0.02 0.07 0.04 29 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 0.06 0.10 30 1 0.00 0.00 0.00 0.02 -0.03 -0.06 -0.03 0.01 0.05 31 6 0.00 0.00 0.00 0.00 -0.02 0.13 -0.11 0.00 0.21 32 1 0.00 -0.01 0.00 0.00 -0.01 0.13 -0.10 0.03 0.27 33 1 0.00 0.00 0.00 0.00 0.00 0.17 -0.10 0.02 0.24 34 1 0.00 0.00 0.00 -0.02 -0.06 0.12 -0.18 -0.05 0.19 35 17 0.00 0.02 -0.01 0.05 -0.03 -0.03 0.02 -0.08 -0.12 36 1 0.03 -0.07 -0.04 0.03 0.01 0.04 -0.02 0.00 -0.01 37 35 0.00 0.00 0.00 -0.03 -0.02 0.09 -0.04 -0.01 0.02 38 8 -0.26 0.01 0.17 -0.03 0.01 -0.05 0.06 0.08 0.02 39 6 -0.08 0.03 0.07 -0.24 0.09 -0.24 0.25 0.05 0.14 40 1 -0.04 0.27 0.20 -0.27 0.08 -0.28 0.29 0.08 0.19 41 1 -0.02 0.03 -0.01 -0.31 0.27 -0.19 0.32 -0.10 0.08 42 1 -0.04 0.04 0.05 -0.29 -0.03 -0.38 0.29 0.12 0.23 43 1 -0.33 0.06 0.27 0.03 -0.16 -0.08 0.00 0.21 0.05 44 17 -0.01 0.01 0.00 0.01 0.03 -0.17 0.02 0.02 -0.10 4 5 6 A A A Frequencies -- 58.6048 68.3000 79.9450 Red. masses -- 8.7445 3.8880 7.5528 Frc consts -- 0.0177 0.0107 0.0284 IR Inten -- 3.9573 1.2684 1.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 -0.01 0.00 0.01 -0.01 0.01 -0.08 2 6 -0.02 0.01 0.02 0.01 0.01 -0.03 0.00 -0.01 -0.05 3 1 -0.01 0.02 0.02 0.04 0.04 -0.03 -0.03 -0.01 -0.07 4 1 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.03 -0.01 -0.05 5 6 -0.02 -0.01 0.01 0.00 -0.02 -0.06 -0.01 -0.01 0.00 6 1 -0.02 0.01 0.01 -0.04 -0.12 -0.07 0.02 -0.02 0.01 7 6 -0.08 -0.02 -0.05 0.04 -0.02 0.11 0.01 -0.01 0.03 8 1 -0.14 0.00 -0.04 0.17 -0.07 0.07 0.06 -0.01 0.02 9 6 -0.06 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.02 10 1 0.04 -0.06 -0.01 -0.02 -0.12 0.01 -0.05 0.00 -0.01 11 6 -0.08 0.02 0.12 0.00 0.02 0.02 0.00 -0.01 -0.06 12 6 -0.04 0.09 0.22 0.00 0.01 0.02 0.01 -0.01 -0.03 13 1 -0.06 0.25 0.22 -0.01 0.02 0.02 0.03 0.02 -0.04 14 6 -0.05 0.04 0.07 0.00 0.00 0.01 0.00 -0.03 -0.02 15 1 -0.13 0.06 0.02 -0.01 0.00 0.00 0.03 0.00 0.03 16 6 -0.09 0.06 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 17 1 -0.11 0.09 0.02 -0.02 0.00 0.02 0.04 0.02 -0.10 18 6 -0.08 0.02 -0.03 -0.01 0.00 0.02 -0.03 -0.03 -0.09 19 1 -0.12 0.04 -0.05 0.00 0.00 0.01 -0.10 -0.04 -0.08 20 1 -0.06 -0.01 -0.07 -0.01 0.01 0.02 -0.02 -0.09 -0.11 21 6 -0.03 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.08 -0.07 22 1 -0.01 0.03 -0.01 -0.01 -0.01 0.02 -0.03 0.19 -0.18 23 8 -0.05 0.04 0.08 0.00 0.02 0.03 -0.03 -0.01 -0.11 24 1 -0.17 -0.02 0.13 -0.01 0.03 0.02 0.01 -0.05 -0.06 25 1 -0.04 -0.03 0.06 -0.01 -0.02 0.01 -0.02 0.02 -0.09 26 8 -0.02 -0.03 -0.02 -0.03 0.02 0.02 -0.04 -0.01 0.02 27 6 -0.07 -0.04 -0.16 0.01 -0.04 0.33 0.00 0.00 0.12 28 1 -0.13 -0.03 -0.19 0.09 -0.09 0.43 0.04 0.00 0.14 29 1 -0.08 -0.04 -0.19 0.07 -0.07 0.37 0.01 0.00 0.15 30 1 0.00 -0.06 -0.18 -0.14 0.03 0.38 -0.06 0.01 0.13 31 6 -0.01 -0.04 0.04 0.07 0.01 -0.18 -0.04 -0.01 0.01 32 1 -0.01 -0.05 0.02 0.06 -0.04 -0.20 -0.04 -0.01 0.06 33 1 0.00 -0.03 0.07 0.10 -0.03 -0.27 -0.02 -0.01 0.00 34 1 0.00 -0.07 0.04 0.11 0.12 -0.18 -0.08 0.01 0.00 35 17 0.01 0.03 0.01 -0.02 -0.02 0.00 0.02 0.23 0.17 36 1 -0.01 0.04 0.36 0.01 0.01 0.02 0.02 -0.02 -0.01 37 35 0.21 -0.09 -0.03 0.01 0.00 0.00 -0.03 -0.14 0.03 38 8 -0.10 0.12 0.01 -0.02 -0.01 0.01 0.08 0.08 -0.02 39 6 0.03 0.10 0.08 -0.01 -0.03 0.04 0.16 0.18 -0.15 40 1 0.04 0.13 0.11 -0.02 -0.03 0.02 0.29 0.24 0.03 41 1 0.07 0.00 0.06 -0.02 -0.06 0.06 0.26 0.31 -0.34 42 1 0.07 0.15 0.14 0.01 -0.01 0.06 0.00 0.08 -0.23 43 1 -0.13 0.21 0.02 -0.02 0.01 0.01 0.04 0.03 0.05 44 17 -0.15 0.01 -0.11 -0.03 0.04 -0.15 0.02 0.00 0.01 7 8 9 A A A Frequencies -- 85.7155 112.4285 138.3066 Red. masses -- 4.2928 3.4311 5.8754 Frc consts -- 0.0186 0.0256 0.0662 IR Inten -- 0.7398 0.0878 4.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.03 0.01 0.03 0.14 -0.04 -0.14 -0.01 2 6 0.04 0.04 0.04 -0.02 0.03 0.18 -0.07 -0.09 -0.05 3 1 0.06 0.01 0.06 0.05 -0.08 0.24 -0.08 -0.08 -0.06 4 1 0.03 0.05 0.07 -0.10 0.08 0.26 -0.11 -0.12 -0.07 5 6 0.04 0.03 -0.01 -0.01 0.04 0.02 -0.08 -0.03 -0.04 6 1 0.00 0.02 -0.02 -0.13 0.01 -0.03 -0.08 -0.10 -0.04 7 6 0.01 0.02 -0.02 0.00 0.03 0.00 -0.07 0.01 0.03 8 1 0.00 0.03 -0.01 -0.03 0.04 0.01 -0.14 0.00 0.04 9 6 0.00 0.04 0.00 0.00 0.03 0.02 0.01 -0.06 0.05 10 1 0.01 0.05 0.00 0.01 0.02 0.01 0.04 -0.11 0.05 11 6 0.00 0.05 0.01 -0.01 0.02 0.03 -0.03 -0.11 0.08 12 6 0.00 0.04 0.00 -0.02 -0.03 -0.04 -0.06 -0.06 0.10 13 1 -0.01 0.05 0.00 -0.05 -0.09 -0.03 -0.08 -0.02 0.11 14 6 -0.01 0.01 -0.01 -0.03 -0.04 -0.04 -0.05 -0.03 0.05 15 1 0.01 0.04 0.02 -0.03 -0.06 -0.05 -0.09 -0.02 0.01 16 6 -0.04 0.02 -0.06 -0.03 -0.05 0.00 -0.05 -0.03 0.02 17 1 -0.08 0.05 -0.04 -0.05 -0.08 0.02 -0.06 0.00 0.02 18 6 -0.02 0.02 -0.08 -0.03 -0.04 0.02 -0.02 -0.04 -0.02 19 1 -0.08 0.02 -0.07 -0.06 -0.04 0.03 0.00 -0.03 -0.04 20 1 0.01 -0.01 -0.15 -0.01 -0.06 -0.02 -0.02 -0.03 -0.03 21 6 0.05 0.04 -0.03 0.02 -0.03 0.06 -0.01 -0.07 -0.02 22 1 0.09 0.05 -0.05 0.09 -0.06 0.07 -0.06 0.00 -0.06 23 8 0.00 0.04 0.03 -0.01 0.00 0.11 -0.04 -0.10 0.02 24 1 0.00 0.06 0.01 0.00 0.08 0.02 -0.04 -0.16 0.09 25 1 0.06 0.04 0.05 0.05 0.06 0.15 -0.04 -0.16 0.01 26 8 0.05 0.02 -0.01 0.04 0.04 0.01 -0.08 0.01 0.03 27 6 0.01 0.00 -0.04 0.00 0.02 -0.06 -0.02 0.13 -0.07 28 1 -0.02 -0.01 -0.05 -0.03 0.03 -0.08 0.02 0.17 -0.11 29 1 0.02 -0.01 -0.05 -0.01 0.02 -0.07 -0.12 0.20 -0.10 30 1 0.02 -0.01 -0.05 0.04 0.00 -0.07 0.08 0.13 -0.09 31 6 0.09 0.02 -0.04 0.12 0.04 -0.11 -0.10 0.05 -0.15 32 1 0.08 0.00 -0.08 0.11 0.00 -0.24 -0.09 0.07 -0.11 33 1 0.09 0.02 -0.04 0.09 0.02 -0.13 -0.10 -0.01 -0.27 34 1 0.13 0.03 -0.03 0.25 0.09 -0.07 -0.11 0.17 -0.16 35 17 0.12 0.06 -0.02 0.03 -0.07 0.00 0.17 0.02 0.08 36 1 0.02 0.04 0.00 0.00 -0.01 -0.10 -0.07 -0.08 0.15 37 35 -0.06 -0.08 0.04 -0.04 -0.03 -0.05 0.00 0.06 0.00 38 8 -0.11 -0.02 -0.14 -0.02 0.02 0.04 -0.08 0.05 -0.06 39 6 -0.02 -0.19 0.15 0.11 0.13 -0.07 0.00 0.03 0.01 40 1 -0.14 -0.25 0.00 0.27 0.20 0.14 -0.12 0.10 -0.12 41 1 -0.07 -0.48 0.32 0.22 0.24 -0.30 -0.04 -0.15 0.14 42 1 0.19 0.02 0.36 -0.07 0.03 -0.14 0.21 0.12 0.04 43 1 -0.10 0.18 -0.21 -0.06 0.02 0.11 -0.07 0.16 -0.10 44 17 -0.03 0.03 0.01 0.00 0.04 -0.01 0.17 0.01 -0.06 10 11 12 A A A Frequencies -- 154.3512 167.8939 173.1229 Red. masses -- 2.8405 3.5864 3.8057 Frc consts -- 0.0399 0.0596 0.0672 IR Inten -- 3.8886 0.8314 4.9114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.04 0.06 0.03 -0.01 -0.04 0.02 2 6 -0.05 0.00 0.01 -0.10 0.00 0.23 -0.05 -0.03 0.03 3 1 -0.04 -0.04 0.02 -0.05 -0.24 0.31 -0.04 -0.08 0.05 4 1 -0.07 0.01 0.03 -0.17 0.14 0.43 -0.11 -0.01 0.06 5 6 -0.05 0.02 -0.01 -0.09 -0.01 0.04 -0.03 0.06 -0.03 6 1 -0.06 0.02 -0.02 -0.24 0.00 -0.02 -0.05 0.13 -0.04 7 6 -0.02 0.01 -0.01 -0.01 -0.01 -0.04 0.05 0.01 -0.04 8 1 -0.01 0.01 -0.01 0.03 0.00 -0.04 0.10 0.00 -0.05 9 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.07 0.01 0.04 -0.02 10 1 -0.03 0.02 -0.01 -0.04 0.02 -0.06 0.02 0.06 -0.02 11 6 -0.02 0.00 -0.01 -0.01 -0.03 -0.09 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.04 -0.05 -0.02 13 1 0.01 0.00 0.00 0.09 0.01 -0.04 0.05 -0.10 -0.02 14 6 0.01 0.00 0.01 0.03 0.01 0.04 0.04 -0.05 0.02 15 1 0.01 0.00 0.01 0.04 0.01 0.05 0.05 -0.05 0.02 16 6 0.01 0.01 0.00 0.01 0.02 -0.02 0.04 -0.05 -0.01 17 1 0.05 0.03 -0.02 0.03 0.09 -0.04 -0.01 -0.02 0.01 18 6 -0.03 0.01 -0.01 -0.06 -0.03 -0.08 0.00 -0.09 -0.04 19 1 -0.05 0.02 -0.01 -0.17 0.00 -0.10 -0.04 -0.07 -0.06 20 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.12 0.01 -0.13 -0.06 21 6 -0.01 0.02 -0.01 -0.02 0.03 -0.04 0.01 -0.06 -0.02 22 1 -0.03 0.03 -0.02 0.04 0.03 -0.06 0.03 -0.03 -0.06 23 8 -0.03 -0.01 -0.02 -0.05 -0.04 -0.08 -0.01 -0.01 0.04 24 1 -0.02 -0.01 -0.01 -0.03 -0.05 -0.08 0.00 0.03 0.00 25 1 -0.02 0.00 -0.01 0.03 0.18 0.02 0.03 -0.05 0.05 26 8 -0.02 0.02 -0.01 -0.08 -0.04 -0.02 0.12 0.05 -0.07 27 6 -0.03 0.00 0.02 -0.01 0.01 0.04 0.01 -0.10 0.04 28 1 -0.04 -0.02 0.04 0.03 0.02 0.04 -0.04 -0.16 0.10 29 1 -0.02 -0.01 0.00 -0.01 0.02 0.09 0.10 -0.17 0.02 30 1 -0.05 0.03 0.03 -0.07 0.00 0.04 -0.06 -0.06 0.06 31 6 -0.07 0.04 -0.03 0.08 -0.08 -0.05 -0.16 0.13 0.00 32 1 -0.06 0.07 -0.03 0.07 -0.16 -0.23 -0.11 0.32 -0.06 33 1 -0.09 0.03 -0.04 0.08 -0.06 -0.01 -0.35 0.14 0.06 34 1 -0.06 0.04 -0.03 0.25 -0.08 0.00 -0.13 0.01 0.02 35 17 0.15 0.03 -0.05 -0.03 0.03 -0.05 0.02 -0.02 0.05 36 1 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.05 -0.03 -0.07 37 35 0.01 0.01 0.01 0.05 0.04 0.05 0.02 0.05 0.03 38 8 0.12 -0.11 0.10 0.03 0.01 -0.07 -0.03 -0.03 -0.10 39 6 -0.03 -0.09 0.02 0.01 -0.02 -0.02 0.12 -0.01 -0.10 40 1 0.25 -0.27 0.30 -0.05 -0.03 -0.11 -0.02 0.15 -0.22 41 1 0.08 0.29 -0.29 -0.03 -0.09 0.07 0.08 -0.22 0.03 42 1 -0.51 -0.25 -0.03 0.10 0.02 0.01 0.38 0.06 -0.10 43 1 0.11 -0.28 0.17 0.05 0.03 -0.10 -0.02 0.09 -0.15 44 17 -0.06 0.00 0.01 0.04 -0.04 0.02 -0.13 0.00 0.01 13 14 15 A A A Frequencies -- 177.9546 190.4859 209.0961 Red. masses -- 1.9097 3.0537 2.5018 Frc consts -- 0.0356 0.0653 0.0644 IR Inten -- 4.8514 18.0664 2.4254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.04 0.02 0.04 -0.04 0.02 -0.04 0.03 3 1 -0.02 -0.07 0.07 -0.01 0.12 -0.07 -0.01 -0.07 0.02 4 1 -0.07 0.03 0.09 0.05 -0.01 -0.11 0.05 -0.02 0.05 5 6 -0.03 0.02 0.00 0.00 -0.01 0.03 0.03 -0.03 0.07 6 1 -0.06 0.04 -0.02 0.02 -0.09 0.04 0.03 -0.08 0.07 7 6 0.00 0.01 -0.02 -0.07 0.03 0.05 -0.01 0.01 0.09 8 1 0.03 0.01 -0.02 -0.14 0.03 0.07 -0.06 0.08 0.11 9 6 -0.01 0.01 -0.03 -0.02 0.00 0.06 -0.02 0.01 0.05 10 1 -0.03 0.03 -0.03 -0.02 -0.03 0.06 -0.04 -0.03 0.05 11 6 -0.01 -0.01 -0.05 0.00 0.01 0.03 -0.01 -0.02 0.01 12 6 -0.01 0.00 -0.04 0.01 -0.03 -0.02 -0.01 0.00 0.02 13 1 0.01 -0.02 -0.05 0.00 -0.09 -0.01 -0.02 0.01 0.02 14 6 -0.01 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.00 16 6 0.01 0.01 0.03 0.07 -0.02 -0.01 0.01 0.01 -0.03 17 1 0.06 -0.03 0.01 0.06 -0.04 0.00 0.05 0.05 -0.06 18 6 0.04 0.06 0.08 0.06 0.00 0.02 -0.04 -0.04 -0.08 19 1 0.14 0.04 0.09 0.11 -0.01 0.03 -0.13 -0.02 -0.11 20 1 0.01 0.14 0.13 0.04 0.04 0.06 -0.02 -0.14 -0.12 21 6 -0.01 0.02 0.03 0.02 0.00 0.00 0.01 0.00 -0.05 22 1 -0.05 0.00 0.06 0.01 0.00 0.00 0.04 0.02 -0.08 23 8 0.00 -0.01 -0.03 -0.02 0.02 0.02 -0.02 -0.01 -0.04 24 1 -0.01 0.00 -0.05 0.04 0.03 0.03 0.02 -0.05 0.01 25 1 -0.02 0.05 -0.02 0.02 -0.02 0.02 0.02 0.00 -0.02 26 8 0.00 0.01 -0.02 -0.14 0.00 0.08 0.10 0.01 0.13 27 6 -0.01 -0.01 0.03 -0.03 0.15 -0.05 -0.03 -0.11 -0.07 28 1 -0.01 -0.02 0.04 -0.05 0.10 -0.01 -0.10 0.09 -0.37 29 1 0.01 -0.02 0.05 -0.12 0.17 -0.21 0.01 -0.06 0.17 30 1 -0.06 -0.02 0.03 0.10 0.26 -0.05 0.01 -0.48 -0.18 31 6 -0.04 0.03 -0.01 0.09 -0.04 -0.03 0.00 0.08 -0.06 32 1 -0.03 0.07 -0.05 0.05 -0.21 0.08 -0.01 0.05 0.07 33 1 -0.09 0.03 0.01 0.28 -0.08 -0.17 0.08 -0.01 -0.28 34 1 -0.01 0.00 0.00 0.01 0.15 -0.07 -0.08 0.32 -0.11 35 17 0.05 0.00 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.02 36 1 -0.03 0.00 -0.05 0.02 -0.01 -0.08 -0.01 -0.01 0.03 37 35 0.00 -0.04 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 38 8 0.06 0.02 0.10 0.08 -0.10 -0.03 0.09 -0.01 0.05 39 6 -0.05 0.06 0.02 0.10 -0.05 -0.11 -0.03 -0.01 0.01 40 1 -0.40 0.20 -0.36 -0.09 0.11 -0.31 -0.13 -0.02 -0.11 41 1 -0.27 -0.14 0.43 0.00 -0.19 0.09 -0.11 0.00 0.14 42 1 0.39 0.12 -0.06 0.39 -0.02 -0.17 0.05 -0.01 -0.02 43 1 0.09 -0.05 0.08 0.10 -0.09 -0.07 0.10 -0.10 0.07 44 17 0.00 -0.01 0.01 -0.10 0.01 0.00 0.00 0.04 -0.02 16 17 18 A A A Frequencies -- 215.3292 231.6799 244.0864 Red. masses -- 2.4610 2.2863 1.7520 Frc consts -- 0.0672 0.0723 0.0615 IR Inten -- 1.9528 1.5958 1.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.01 2 6 -0.02 -0.03 0.03 -0.02 -0.03 0.06 0.01 0.04 -0.03 3 1 -0.01 -0.07 0.04 -0.02 -0.12 0.08 0.00 0.08 -0.04 4 1 -0.03 0.00 0.07 -0.04 0.02 0.14 0.01 0.01 -0.06 5 6 -0.02 -0.01 0.02 -0.01 0.00 0.04 0.00 0.03 -0.01 6 1 -0.02 -0.03 0.02 -0.03 -0.01 0.03 0.03 0.03 0.00 7 6 -0.03 0.01 0.02 0.03 0.00 0.04 -0.02 0.03 -0.04 8 1 -0.03 0.04 0.03 -0.01 0.01 0.04 0.03 0.05 -0.05 9 6 -0.03 0.00 -0.01 0.03 -0.04 0.02 -0.02 0.02 -0.07 10 1 -0.05 0.00 -0.01 0.02 -0.07 0.02 -0.04 0.06 -0.07 11 6 -0.02 -0.03 -0.03 0.04 -0.03 -0.02 -0.01 0.02 -0.07 12 6 -0.02 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.09 13 1 0.01 -0.04 -0.03 0.01 -0.03 -0.03 0.06 -0.10 -0.10 14 6 0.00 0.02 0.00 0.02 0.01 -0.01 0.01 -0.02 0.01 15 1 0.00 0.04 0.01 0.02 0.02 -0.01 0.03 -0.05 0.01 16 6 0.04 0.01 0.02 0.02 0.01 0.00 -0.02 -0.02 0.02 17 1 -0.01 -0.07 0.07 0.04 0.01 -0.01 -0.01 -0.01 0.02 18 6 0.12 0.14 0.15 0.04 0.01 -0.01 -0.01 -0.05 -0.01 19 1 0.35 0.08 0.22 0.05 0.01 -0.01 -0.07 -0.04 -0.03 20 1 0.07 0.36 0.27 0.04 0.02 0.00 0.00 -0.09 -0.05 21 6 -0.01 0.05 0.05 0.03 -0.01 -0.01 0.02 -0.04 0.01 22 1 -0.11 0.02 0.12 0.02 -0.01 -0.01 0.04 -0.04 0.00 23 8 -0.03 -0.03 -0.03 0.04 -0.03 -0.04 0.03 0.01 0.01 24 1 -0.02 -0.03 -0.03 0.07 -0.04 -0.02 -0.02 0.07 -0.08 25 1 -0.03 0.01 -0.03 0.04 0.03 -0.02 0.02 0.02 0.01 26 8 0.01 0.00 0.04 0.03 0.01 0.05 -0.05 0.01 -0.02 27 6 -0.04 -0.06 -0.01 0.06 0.09 -0.02 -0.04 0.00 0.02 28 1 -0.05 0.07 -0.19 -0.02 -0.14 0.25 0.02 0.12 -0.12 29 1 -0.01 -0.02 0.18 0.00 0.01 -0.42 -0.01 0.05 0.25 30 1 -0.08 -0.29 -0.07 0.21 0.48 0.05 -0.14 -0.21 -0.02 31 6 -0.04 0.05 -0.04 -0.04 0.08 -0.04 0.01 0.01 0.01 32 1 -0.04 0.05 0.02 -0.05 0.06 0.08 -0.05 -0.24 0.39 33 1 -0.02 0.00 -0.14 0.02 0.00 -0.21 0.39 -0.07 -0.26 34 1 -0.08 0.16 -0.06 -0.12 0.26 -0.08 -0.29 0.34 -0.11 35 17 -0.01 0.00 -0.03 -0.03 -0.01 0.02 0.03 -0.04 0.04 36 1 -0.05 -0.01 -0.04 -0.02 -0.01 -0.04 -0.01 0.00 -0.15 37 35 0.02 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.00 0.01 38 8 -0.05 0.01 -0.13 0.03 0.11 -0.04 -0.03 0.05 0.00 39 6 0.05 -0.04 -0.04 -0.08 0.02 0.07 -0.04 0.03 0.04 40 1 0.21 -0.10 0.14 0.00 -0.17 0.12 -0.01 -0.01 0.06 41 1 0.16 -0.01 -0.22 -0.06 0.10 0.02 -0.02 0.04 0.01 42 1 -0.12 -0.03 0.04 -0.25 0.04 0.16 -0.08 0.04 0.07 43 1 -0.05 0.11 -0.17 0.04 0.08 -0.05 -0.03 0.07 -0.01 44 17 0.02 0.01 0.00 -0.06 -0.07 -0.01 -0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 253.4750 276.1266 280.5411 Red. masses -- 1.8256 2.7772 2.4484 Frc consts -- 0.0691 0.1248 0.1135 IR Inten -- 1.1299 4.8456 11.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 0.03 -0.02 0.02 0.01 0.02 2 6 -0.01 -0.02 0.03 -0.01 0.01 -0.04 -0.04 0.03 0.04 3 1 0.01 -0.06 0.05 -0.05 0.11 -0.08 -0.03 -0.03 0.06 4 1 -0.01 0.02 0.08 0.09 -0.03 -0.11 -0.08 0.06 0.08 5 6 0.00 -0.02 0.01 -0.02 -0.05 0.04 -0.05 0.03 -0.01 6 1 -0.01 0.00 0.00 -0.01 -0.12 0.05 -0.08 0.05 -0.03 7 6 0.05 -0.03 -0.02 0.06 0.00 0.06 0.03 0.00 -0.03 8 1 0.05 -0.03 -0.02 0.03 0.04 0.08 0.05 -0.02 -0.04 9 6 0.04 -0.01 -0.01 0.05 -0.03 0.00 0.06 -0.03 -0.01 10 1 0.05 -0.01 -0.01 0.01 -0.07 0.00 0.13 -0.04 -0.01 11 6 0.02 0.01 0.02 0.07 0.05 -0.05 0.04 0.00 0.08 12 6 0.02 0.04 0.04 0.05 0.02 -0.11 0.03 0.08 0.14 13 1 0.00 0.11 0.05 0.08 -0.08 -0.12 -0.03 0.27 0.16 14 6 0.00 0.01 0.00 0.03 0.00 -0.02 0.02 0.03 -0.02 15 1 0.00 0.00 -0.01 0.08 -0.05 0.00 -0.01 0.06 -0.03 16 6 -0.05 0.01 0.00 -0.08 -0.01 0.02 0.06 0.03 -0.03 17 1 -0.06 0.01 0.00 -0.07 0.00 0.02 0.04 0.02 -0.02 18 6 -0.05 0.03 0.02 -0.07 0.00 0.02 0.05 0.02 -0.02 19 1 -0.05 0.02 0.04 -0.10 0.00 0.03 0.07 0.02 -0.03 20 1 -0.05 0.04 0.02 -0.07 -0.02 0.00 0.04 0.03 0.00 21 6 -0.04 0.04 0.02 -0.05 0.02 0.02 0.03 -0.01 -0.02 22 1 -0.05 0.04 0.02 -0.06 0.02 0.03 0.04 -0.02 -0.02 23 8 -0.01 0.01 0.00 0.05 0.03 -0.02 0.06 0.02 0.04 24 1 0.00 0.00 0.02 0.12 0.09 -0.06 -0.03 -0.03 0.09 25 1 -0.05 0.03 -0.01 -0.07 0.05 -0.05 0.06 0.02 0.04 26 8 0.05 -0.02 -0.02 -0.02 -0.03 0.10 -0.07 0.00 -0.05 27 6 0.06 -0.02 0.00 0.09 0.07 -0.03 0.04 0.04 0.02 28 1 0.02 -0.15 0.15 0.14 0.27 -0.29 0.18 0.30 -0.28 29 1 0.06 -0.08 -0.19 0.02 0.20 0.19 0.02 0.19 0.44 30 1 0.09 0.18 0.04 0.14 -0.23 -0.12 -0.08 -0.37 -0.06 31 6 -0.04 0.00 0.01 -0.03 0.01 -0.05 -0.04 0.02 -0.02 32 1 -0.09 -0.21 0.41 0.01 0.20 -0.29 -0.05 -0.01 0.03 33 1 0.31 -0.09 -0.27 -0.30 0.02 0.04 0.01 0.00 -0.06 34 1 -0.35 0.33 -0.12 0.17 -0.12 0.03 -0.08 0.07 -0.03 35 17 0.00 0.03 -0.04 0.03 0.01 -0.03 -0.02 0.00 0.02 36 1 0.04 0.02 0.11 0.03 0.04 -0.19 0.10 0.02 0.32 37 35 -0.01 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 -0.03 38 8 -0.08 -0.09 0.05 -0.12 -0.03 0.05 0.05 -0.01 -0.02 39 6 0.06 0.00 -0.05 0.01 0.04 0.01 0.01 -0.03 -0.01 40 1 0.02 0.17 -0.04 0.01 0.15 0.04 0.01 -0.05 -0.02 41 1 0.07 -0.07 -0.05 0.05 -0.02 -0.03 0.00 0.00 0.00 42 1 0.17 -0.02 -0.11 0.06 0.03 -0.03 0.00 -0.02 -0.01 43 1 -0.09 -0.04 0.06 -0.14 0.04 0.05 0.05 -0.03 -0.01 44 17 0.02 -0.02 0.00 -0.04 -0.07 0.00 -0.02 -0.08 0.00 22 23 24 A A A Frequencies -- 297.4427 311.4817 336.1865 Red. masses -- 4.1233 3.9733 4.3071 Frc consts -- 0.2149 0.2271 0.2868 IR Inten -- 5.4159 2.3541 5.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.04 0.00 0.06 0.12 0.01 -0.04 0.08 2 6 0.07 0.05 -0.01 0.01 0.10 -0.03 0.10 -0.03 -0.02 3 1 0.04 0.04 -0.02 0.02 0.30 -0.07 0.17 0.01 0.00 4 1 0.05 0.04 -0.02 0.07 0.00 -0.19 0.00 -0.07 -0.06 5 6 0.08 0.10 0.05 -0.02 0.01 -0.01 0.13 0.07 -0.04 6 1 0.11 0.08 0.06 -0.01 -0.01 0.00 0.18 0.11 -0.03 7 6 -0.09 0.06 -0.01 -0.08 -0.05 0.02 0.03 0.03 -0.04 8 1 -0.06 0.13 0.00 -0.10 -0.08 0.02 0.05 0.01 -0.05 9 6 -0.08 -0.04 -0.10 -0.03 -0.09 0.02 0.01 -0.02 -0.02 10 1 -0.12 -0.04 -0.10 -0.02 -0.14 0.02 0.06 -0.03 -0.03 11 6 -0.07 -0.06 -0.09 -0.01 0.05 0.05 -0.06 -0.09 0.05 12 6 -0.04 0.06 0.07 -0.04 -0.02 -0.09 -0.07 -0.15 0.02 13 1 0.00 0.28 0.07 -0.04 -0.24 -0.09 -0.07 -0.29 0.01 14 6 -0.05 0.01 0.01 0.01 0.05 -0.02 -0.06 -0.09 0.05 15 1 -0.05 0.02 0.01 0.01 0.08 0.00 -0.10 -0.08 0.03 16 6 -0.05 -0.01 -0.01 0.06 0.05 -0.02 -0.03 -0.05 0.03 17 1 -0.05 0.00 -0.01 0.03 0.06 -0.01 -0.01 -0.05 0.02 18 6 0.05 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 -0.01 0.02 19 1 0.07 -0.01 -0.03 -0.17 0.04 -0.05 -0.12 -0.04 0.08 20 1 0.06 0.03 -0.06 -0.01 -0.13 -0.08 -0.03 -0.05 -0.01 21 6 0.09 -0.01 -0.02 0.01 0.05 0.03 0.00 0.09 0.05 22 1 0.11 -0.02 -0.02 0.07 0.04 0.02 0.01 0.11 0.03 23 8 0.07 -0.03 -0.10 0.06 0.08 0.18 -0.13 -0.08 0.05 24 1 -0.16 -0.12 -0.08 0.00 0.20 0.03 -0.08 -0.07 0.05 25 1 0.11 0.07 -0.06 0.01 0.01 0.15 -0.04 -0.11 0.08 26 8 0.00 0.07 0.05 -0.06 -0.01 -0.01 0.07 0.05 -0.06 27 6 -0.13 0.03 0.03 -0.10 -0.11 -0.02 0.06 0.15 0.05 28 1 -0.16 -0.08 0.16 -0.21 -0.23 0.10 0.28 0.32 -0.09 29 1 -0.08 -0.05 -0.09 -0.05 -0.21 -0.20 -0.03 0.31 0.32 30 1 -0.15 0.17 0.07 -0.05 0.04 0.01 -0.04 -0.03 0.02 31 6 0.08 0.15 0.00 -0.09 0.08 -0.03 0.05 0.08 0.05 32 1 0.11 0.28 -0.15 -0.06 0.20 -0.02 0.06 0.12 0.13 33 1 -0.09 0.14 0.03 -0.20 0.04 -0.07 0.06 0.09 0.06 34 1 0.21 0.11 0.05 -0.10 0.09 -0.04 -0.03 0.04 0.02 35 17 -0.01 -0.02 0.02 -0.02 0.04 -0.03 -0.03 0.09 -0.10 36 1 -0.04 -0.01 0.28 -0.07 0.04 -0.29 -0.11 -0.11 -0.11 37 35 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 38 8 -0.11 -0.12 0.09 0.07 0.01 -0.03 0.05 0.03 -0.01 39 6 0.03 -0.02 -0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 40 1 0.04 0.16 0.04 -0.01 -0.06 -0.06 -0.03 -0.04 -0.03 41 1 0.08 -0.04 -0.09 -0.02 -0.01 0.03 -0.04 0.02 0.04 42 1 0.09 -0.06 -0.11 0.02 -0.01 -0.01 -0.01 0.02 0.02 43 1 -0.13 -0.05 0.09 0.08 -0.03 -0.03 0.05 -0.01 -0.01 44 17 0.02 -0.11 0.00 0.09 -0.11 -0.02 -0.02 -0.08 -0.01 25 26 27 A A A Frequencies -- 371.3962 376.6061 403.0109 Red. masses -- 3.0654 4.2382 4.1137 Frc consts -- 0.2491 0.3542 0.3937 IR Inten -- 7.8666 29.3702 1.8001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.06 0.00 -0.07 -0.09 0.01 -0.05 2 6 -0.01 0.06 -0.05 -0.06 0.05 0.03 -0.08 0.06 -0.05 3 1 -0.07 0.25 -0.12 -0.06 -0.15 0.08 -0.09 0.04 -0.05 4 1 0.09 -0.03 -0.20 -0.17 0.14 0.17 -0.13 0.05 -0.05 5 6 -0.01 0.02 0.06 -0.06 0.09 -0.06 -0.02 0.15 -0.05 6 1 0.01 -0.01 0.07 -0.09 0.13 -0.08 -0.03 0.19 -0.06 7 6 0.01 0.05 0.00 -0.06 -0.02 0.05 -0.01 0.04 0.09 8 1 0.03 0.12 0.01 -0.13 -0.15 0.04 -0.08 -0.04 0.08 9 6 0.03 0.02 -0.06 0.04 -0.04 0.17 0.04 -0.04 0.14 10 1 0.04 0.03 -0.06 0.09 -0.11 0.17 0.05 -0.14 0.13 11 6 0.02 0.00 -0.02 0.10 -0.02 0.09 0.05 -0.06 0.04 12 6 0.13 0.00 0.11 0.05 -0.07 -0.02 -0.04 -0.02 -0.03 13 1 0.13 0.25 0.12 0.00 -0.20 -0.01 -0.08 -0.12 -0.02 14 6 0.06 -0.13 0.03 0.00 -0.12 0.01 0.02 0.10 -0.03 15 1 0.05 -0.16 0.00 0.03 -0.19 0.00 0.00 0.16 -0.02 16 6 0.05 -0.12 0.04 -0.09 -0.13 0.04 0.05 0.09 -0.03 17 1 0.06 -0.13 0.04 -0.05 -0.14 0.03 0.06 0.10 -0.04 18 6 -0.05 -0.09 0.09 0.12 -0.07 0.01 -0.13 0.06 0.02 19 1 -0.15 -0.12 0.16 0.28 -0.11 0.06 -0.22 0.09 -0.01 20 1 -0.05 -0.17 0.10 0.08 0.13 0.07 -0.11 -0.07 0.00 21 6 -0.08 0.05 0.08 0.06 -0.01 -0.08 -0.12 -0.01 0.05 22 1 -0.08 0.04 0.08 0.04 0.05 -0.13 -0.16 -0.04 0.09 23 8 -0.04 0.00 -0.04 0.13 0.01 -0.03 -0.02 -0.04 -0.09 24 1 -0.05 -0.05 0.00 0.22 -0.07 0.09 0.18 -0.13 0.04 25 1 -0.11 0.07 -0.04 0.12 0.06 -0.06 -0.14 0.07 -0.11 26 8 -0.03 0.01 0.07 -0.05 0.07 -0.08 0.10 0.15 -0.03 27 6 -0.04 -0.08 -0.01 -0.08 -0.07 -0.01 -0.02 -0.03 0.00 28 1 -0.19 -0.19 0.07 -0.18 -0.06 -0.06 -0.12 0.00 -0.08 29 1 0.09 -0.22 -0.13 -0.02 -0.12 -0.01 0.02 -0.06 0.01 30 1 -0.04 0.00 0.01 -0.05 -0.15 -0.04 0.04 -0.13 -0.04 31 6 0.05 0.03 0.00 0.02 -0.02 0.03 0.12 -0.01 0.08 32 1 0.04 0.00 -0.08 -0.01 -0.15 0.05 0.06 -0.28 0.07 33 1 0.03 0.02 -0.01 0.15 0.04 0.10 0.37 0.09 0.21 34 1 0.13 0.06 0.03 -0.01 -0.06 0.02 0.12 -0.09 0.08 35 17 0.03 0.01 -0.04 -0.02 0.10 -0.07 0.03 -0.07 0.05 36 1 0.26 -0.07 0.32 0.08 -0.04 -0.14 -0.13 0.01 -0.10 37 35 -0.02 0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 38 8 0.03 0.08 -0.06 -0.08 0.00 0.06 0.01 0.00 -0.04 39 6 -0.02 0.02 0.01 -0.03 0.04 0.05 0.02 -0.02 -0.03 40 1 -0.02 -0.06 -0.02 -0.01 0.06 0.08 0.02 -0.01 -0.03 41 1 -0.03 0.02 0.04 -0.01 0.04 0.01 0.02 -0.03 -0.02 42 1 -0.04 0.06 0.07 -0.04 0.02 0.03 0.03 0.00 -0.01 43 1 0.05 0.08 -0.08 -0.09 0.03 0.06 0.02 0.02 -0.06 44 17 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 -0.08 -0.04 28 29 30 A A A Frequencies -- 415.2250 449.0892 472.9697 Red. masses -- 2.8388 4.6397 4.4525 Frc consts -- 0.2884 0.5513 0.5868 IR Inten -- 4.8116 26.6144 3.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.04 -0.05 -0.03 -0.04 0.17 -0.04 2 6 0.12 -0.01 0.05 -0.03 -0.10 0.00 -0.01 0.13 0.02 3 1 0.27 -0.20 0.16 -0.03 -0.22 0.03 0.04 0.14 0.03 4 1 0.02 0.10 0.22 -0.02 -0.03 0.11 0.09 0.16 0.05 5 6 0.10 -0.03 -0.09 -0.02 -0.07 -0.03 -0.01 -0.02 -0.06 6 1 0.14 -0.03 -0.08 -0.05 -0.07 -0.04 -0.07 -0.02 -0.08 7 6 -0.07 -0.08 0.03 -0.13 0.04 0.00 0.00 -0.09 0.11 8 1 -0.14 -0.19 0.01 -0.17 0.10 0.02 -0.02 -0.16 0.10 9 6 -0.02 -0.04 0.11 -0.09 -0.01 -0.04 -0.12 -0.03 0.06 10 1 -0.05 -0.05 0.11 -0.13 0.00 -0.04 -0.24 -0.12 0.06 11 6 0.04 -0.02 -0.02 -0.03 0.01 -0.03 -0.12 0.11 -0.04 12 6 0.03 0.03 0.00 0.03 0.03 0.01 -0.07 0.07 0.00 13 1 0.03 0.11 0.01 0.05 0.11 0.00 -0.06 0.18 0.00 14 6 0.04 0.01 -0.02 0.05 0.01 -0.01 -0.12 -0.12 0.00 15 1 0.04 0.01 -0.01 0.05 0.03 0.00 -0.10 -0.11 0.03 16 6 0.04 0.00 0.01 0.10 -0.01 0.03 0.02 -0.14 -0.04 17 1 0.06 0.00 0.00 0.08 -0.02 0.05 0.00 -0.18 -0.03 18 6 -0.08 -0.03 0.04 -0.03 -0.06 0.04 0.09 -0.09 0.01 19 1 -0.35 -0.02 0.06 -0.14 -0.04 0.02 0.25 -0.15 0.07 20 1 -0.01 -0.25 -0.11 -0.02 -0.22 0.06 0.04 0.07 0.12 21 6 0.02 0.08 0.13 -0.07 -0.01 0.02 -0.01 -0.01 -0.06 22 1 0.07 0.03 0.16 -0.13 0.04 -0.01 0.06 -0.04 -0.06 23 8 0.03 -0.02 -0.11 0.23 0.04 0.10 -0.10 0.13 -0.05 24 1 0.13 -0.09 -0.02 -0.11 0.09 -0.03 -0.11 0.11 -0.04 25 1 -0.05 0.16 -0.09 -0.10 -0.05 -0.07 0.04 0.20 0.00 26 8 -0.07 -0.03 -0.07 0.24 0.04 0.05 0.14 0.02 -0.02 27 6 -0.05 0.02 0.01 -0.16 0.14 0.04 0.08 0.04 -0.01 28 1 0.04 0.08 -0.03 0.05 0.19 0.06 0.18 0.14 -0.10 29 1 -0.14 0.10 0.05 -0.26 0.26 0.17 -0.11 0.19 -0.03 30 1 -0.03 0.00 0.00 -0.27 0.17 0.07 0.27 0.01 -0.05 31 6 -0.08 0.04 -0.01 -0.03 -0.13 -0.02 -0.06 -0.05 -0.01 32 1 -0.03 0.25 0.12 -0.05 -0.23 0.02 -0.06 -0.06 0.08 33 1 -0.21 0.02 0.00 0.07 -0.09 0.04 -0.02 -0.02 0.04 34 1 -0.23 -0.05 -0.05 -0.06 -0.18 -0.02 -0.15 -0.12 -0.04 35 17 0.01 -0.04 0.00 0.00 0.05 -0.04 0.03 -0.04 0.03 36 1 0.05 0.00 0.09 0.06 0.01 0.08 0.09 0.03 0.08 37 35 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 38 8 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.04 0.03 -0.02 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 40 1 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.05 -0.02 41 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 42 1 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 0.02 43 1 0.01 0.06 -0.06 0.02 0.07 -0.08 0.01 -0.06 0.06 44 17 -0.01 0.05 -0.01 0.00 -0.01 0.01 0.03 -0.05 -0.02 31 32 33 A A A Frequencies -- 497.1723 520.7750 525.3114 Red. masses -- 3.1754 3.1207 2.8446 Frc consts -- 0.4624 0.4987 0.4625 IR Inten -- 1.5449 27.3328 1.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.01 -0.01 0.01 -0.12 -0.04 0.06 -0.09 2 6 -0.07 0.11 -0.01 0.03 -0.06 0.00 -0.02 0.03 0.01 3 1 -0.18 0.35 -0.12 0.08 -0.41 0.11 -0.16 0.09 -0.06 4 1 0.06 -0.03 -0.23 -0.07 0.14 0.30 0.17 0.03 -0.03 5 6 -0.09 0.01 0.04 0.05 0.01 -0.02 0.01 -0.03 0.16 6 1 -0.15 0.03 0.02 0.10 -0.01 0.00 0.00 0.07 0.15 7 6 0.06 -0.04 0.01 0.02 0.03 0.01 -0.05 -0.09 -0.16 8 1 0.10 -0.06 0.00 0.04 0.05 0.01 -0.10 -0.10 -0.15 9 6 -0.03 -0.03 -0.02 0.00 0.04 -0.01 0.03 -0.02 0.04 10 1 -0.09 0.01 -0.01 0.04 0.00 -0.02 0.19 0.03 0.03 11 6 -0.06 -0.10 -0.04 -0.03 0.11 0.05 0.02 0.02 0.11 12 6 -0.13 -0.05 0.04 0.00 0.02 0.00 -0.03 -0.04 0.02 13 1 -0.08 -0.11 0.03 0.06 -0.27 -0.01 -0.11 -0.25 0.03 14 6 -0.07 0.05 0.09 0.01 0.05 0.18 -0.02 -0.02 -0.01 15 1 -0.13 0.10 0.06 -0.03 0.00 0.11 -0.04 0.02 -0.01 16 6 0.09 0.03 0.11 0.08 0.05 0.21 0.01 -0.02 -0.03 17 1 0.12 0.03 0.10 0.06 0.11 0.21 0.02 -0.03 -0.04 18 6 0.02 -0.07 0.04 0.03 -0.08 0.03 -0.02 0.00 0.01 19 1 -0.24 0.00 -0.02 -0.08 0.02 -0.11 0.06 -0.02 0.03 20 1 0.08 -0.33 -0.07 0.04 -0.24 0.04 -0.05 0.06 0.08 21 6 0.05 0.02 0.06 -0.03 -0.04 -0.07 -0.08 -0.02 -0.03 22 1 0.07 0.03 0.05 -0.06 -0.02 -0.08 -0.10 -0.02 -0.02 23 8 0.14 -0.05 -0.05 -0.07 0.10 -0.02 0.03 0.06 -0.05 24 1 -0.10 -0.15 -0.03 -0.06 0.10 0.06 0.06 -0.05 0.12 25 1 0.07 0.15 -0.02 -0.02 -0.08 -0.09 -0.05 0.10 -0.12 26 8 0.01 -0.02 -0.02 -0.06 0.01 0.02 0.05 -0.12 -0.05 27 6 0.12 -0.02 -0.01 0.01 -0.02 0.00 -0.05 0.03 0.02 28 1 0.13 0.00 -0.04 -0.06 -0.03 -0.01 0.23 0.03 0.13 29 1 0.06 0.02 -0.04 0.06 -0.06 -0.04 -0.11 0.13 0.18 30 1 0.21 -0.03 -0.03 0.03 -0.02 -0.01 -0.28 0.12 0.09 31 6 -0.02 -0.01 -0.01 0.03 0.03 0.01 0.06 0.10 0.02 32 1 -0.03 -0.08 -0.06 0.03 0.07 0.02 0.08 0.18 -0.11 33 1 0.02 -0.02 -0.05 0.00 0.03 0.03 -0.06 -0.02 -0.18 34 1 0.04 0.05 0.00 0.02 0.00 0.01 0.22 0.33 0.06 35 17 0.00 0.03 -0.03 0.01 0.00 0.00 0.02 -0.02 0.01 36 1 -0.25 -0.03 0.01 -0.05 0.10 -0.26 -0.03 0.02 -0.19 37 35 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 0.00 0.00 0.00 38 8 -0.03 -0.03 0.00 -0.03 -0.03 0.01 0.00 0.01 -0.01 39 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 40 1 0.03 0.02 0.01 0.03 0.02 0.02 0.00 -0.01 0.00 41 1 0.03 -0.01 -0.05 0.03 0.00 -0.05 0.00 -0.01 0.00 42 1 0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.01 43 1 0.08 0.17 -0.21 0.11 0.22 -0.27 -0.01 -0.02 0.02 44 17 -0.02 0.06 0.01 0.02 -0.04 -0.01 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 545.4047 563.4234 604.8601 Red. masses -- 3.5208 3.0372 2.6700 Frc consts -- 0.6171 0.5681 0.5755 IR Inten -- 24.2037 2.4130 25.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.08 0.04 0.09 -0.05 -0.05 0.06 0.00 2 6 -0.01 0.08 0.02 0.05 0.02 0.01 0.03 0.07 0.02 3 1 -0.06 0.42 -0.09 0.09 -0.08 0.05 0.13 0.02 0.07 4 1 0.16 -0.10 -0.26 0.08 0.10 0.11 0.02 0.12 0.09 5 6 -0.06 -0.05 0.01 -0.02 -0.07 -0.05 0.05 0.00 -0.04 6 1 -0.14 -0.05 -0.02 -0.03 -0.15 -0.04 0.06 -0.04 -0.03 7 6 -0.06 -0.01 -0.03 0.04 0.16 -0.05 0.00 -0.03 0.05 8 1 -0.13 -0.01 -0.02 0.07 0.29 -0.02 0.03 -0.02 0.04 9 6 0.03 0.01 0.05 0.09 0.08 -0.06 -0.06 -0.03 -0.05 10 1 0.07 0.00 0.05 0.26 0.09 -0.07 -0.14 -0.02 -0.04 11 6 0.06 -0.01 0.00 0.01 -0.01 0.12 -0.04 -0.05 -0.03 12 6 0.12 -0.03 0.01 -0.09 -0.09 0.06 0.08 -0.14 0.08 13 1 0.20 -0.13 -0.01 -0.19 -0.35 0.08 0.19 -0.29 0.05 14 6 0.11 0.01 0.12 -0.08 -0.03 -0.01 0.09 -0.04 0.16 15 1 0.11 -0.06 0.07 -0.13 0.05 0.00 0.03 0.02 0.15 16 6 -0.05 0.08 0.10 -0.01 -0.03 -0.08 -0.02 0.06 -0.03 17 1 -0.04 0.17 0.08 0.02 -0.05 -0.09 -0.04 0.18 -0.04 18 6 0.05 0.05 -0.05 -0.01 0.02 0.00 -0.04 0.09 -0.05 19 1 0.03 0.09 -0.12 -0.09 -0.02 0.07 0.19 0.07 -0.06 20 1 0.08 0.07 -0.12 0.02 0.00 -0.09 -0.11 0.25 0.10 21 6 0.11 0.02 -0.02 0.05 0.08 0.05 -0.08 -0.03 -0.06 22 1 0.19 -0.01 -0.01 0.07 0.03 0.09 -0.06 -0.05 -0.05 23 8 -0.16 -0.04 -0.07 0.04 0.05 -0.06 0.10 0.00 0.02 24 1 0.13 -0.06 0.00 -0.04 -0.10 0.13 -0.17 -0.06 -0.01 25 1 0.13 0.11 0.11 0.00 0.14 -0.10 -0.03 0.12 -0.02 26 8 0.14 0.00 0.00 0.00 0.04 0.09 -0.01 0.00 0.01 27 6 -0.11 0.04 0.01 -0.03 0.00 0.00 0.03 -0.01 0.00 28 1 0.01 0.05 0.05 -0.18 -0.08 0.05 0.02 0.02 -0.04 29 1 -0.13 0.09 0.10 0.17 -0.15 0.02 -0.03 0.03 -0.05 30 1 -0.22 0.07 0.04 -0.17 -0.02 0.02 0.14 -0.01 -0.02 31 6 -0.07 -0.08 -0.04 -0.09 -0.12 -0.06 0.00 0.01 0.00 32 1 -0.08 -0.10 -0.02 -0.09 -0.10 0.00 0.01 0.07 0.07 33 1 -0.06 -0.09 -0.05 -0.09 -0.09 0.01 -0.03 0.02 0.04 34 1 -0.09 -0.07 -0.05 -0.16 -0.21 -0.08 -0.07 -0.05 -0.02 35 17 -0.01 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.01 0.02 36 1 0.07 -0.01 -0.07 -0.11 -0.01 -0.20 0.00 -0.09 -0.07 37 35 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 38 8 -0.03 -0.03 0.04 0.01 0.00 0.00 -0.01 0.03 -0.03 39 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 40 1 0.01 0.04 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 41 1 0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.01 42 1 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.04 0.03 0.03 43 1 0.06 0.14 -0.15 -0.03 -0.07 0.08 -0.22 -0.38 0.40 44 17 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 611.7356 646.8673 724.0451 Red. masses -- 1.3385 3.2385 4.3292 Frc consts -- 0.2951 0.7984 1.3372 IR Inten -- 141.7840 6.2501 51.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.11 -0.06 -0.11 -0.03 -0.03 0.05 2 6 0.01 0.02 0.01 -0.07 -0.09 -0.06 -0.01 -0.08 -0.01 3 1 0.06 0.01 0.03 -0.27 -0.26 -0.10 -0.02 0.00 -0.03 4 1 0.01 0.04 0.03 -0.12 -0.04 0.02 -0.01 -0.13 -0.07 5 6 0.02 0.00 -0.02 -0.09 0.05 0.05 0.00 -0.01 0.02 6 1 0.03 -0.02 -0.01 -0.10 0.11 0.04 0.01 0.02 0.02 7 6 0.00 0.00 0.01 -0.01 -0.06 0.03 0.01 0.03 -0.02 8 1 0.01 0.01 0.01 0.03 -0.10 0.02 -0.07 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 -0.10 0.00 -0.02 0.10 -0.01 0.08 10 1 -0.03 0.00 -0.02 -0.16 -0.03 -0.01 0.10 0.01 0.08 11 6 -0.01 -0.02 0.00 -0.08 0.08 0.03 0.09 0.03 -0.10 12 6 0.02 -0.05 0.02 0.08 -0.06 0.04 -0.05 0.11 -0.08 13 1 0.01 -0.03 0.02 0.10 -0.18 0.03 0.20 0.24 -0.14 14 6 0.01 -0.04 -0.02 0.05 -0.09 0.03 -0.23 -0.13 0.34 15 1 -0.02 -0.01 -0.01 0.04 -0.05 0.05 -0.14 -0.08 0.46 16 6 -0.01 -0.01 -0.06 -0.03 0.00 -0.08 0.07 -0.02 -0.12 17 1 0.06 0.02 -0.10 -0.02 0.03 -0.10 0.09 0.13 -0.16 18 6 -0.03 0.04 -0.03 -0.02 0.10 -0.01 -0.01 0.05 -0.06 19 1 0.11 0.01 0.00 -0.32 0.05 0.11 0.08 -0.03 0.07 20 1 -0.05 0.20 -0.02 0.09 -0.02 -0.29 -0.03 0.15 -0.02 21 6 -0.04 -0.01 -0.03 0.14 0.16 0.11 -0.01 0.09 0.02 22 1 -0.03 -0.02 -0.02 0.04 0.12 0.19 -0.01 0.07 0.04 23 8 0.03 0.00 0.02 0.00 0.07 0.01 0.05 -0.02 0.02 24 1 -0.05 -0.01 0.00 -0.19 0.08 0.04 0.32 0.15 -0.14 25 1 -0.03 0.04 0.00 0.02 -0.17 -0.11 -0.10 -0.04 0.02 26 8 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.02 27 6 0.01 0.00 0.00 0.04 -0.01 0.00 -0.03 0.01 -0.01 28 1 0.00 0.00 -0.01 0.09 0.03 -0.04 -0.07 -0.02 0.03 29 1 0.00 0.00 -0.02 -0.07 0.06 -0.05 0.06 -0.05 0.05 30 1 0.04 0.00 -0.01 0.16 0.00 -0.02 -0.14 -0.01 0.01 31 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.01 32 1 0.01 0.03 0.03 -0.02 -0.13 -0.12 0.00 -0.02 -0.03 33 1 -0.01 0.01 0.01 0.10 0.02 -0.01 0.02 -0.01 -0.02 34 1 -0.03 -0.02 -0.01 0.16 0.10 0.06 0.05 0.04 0.02 35 17 0.00 -0.01 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 36 1 0.04 -0.05 0.02 0.17 -0.01 -0.13 -0.01 0.06 0.10 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 38 8 0.01 -0.05 0.06 0.00 -0.01 0.01 0.01 0.00 0.00 39 6 -0.02 0.02 0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 40 1 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 41 1 -0.02 0.11 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.02 42 1 -0.06 -0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 43 1 0.33 0.60 -0.62 0.01 0.03 -0.01 0.02 0.02 -0.02 44 17 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 802.2719 821.2175 845.6053 Red. masses -- 4.4498 2.4791 4.1208 Frc consts -- 1.6875 0.9851 1.7361 IR Inten -- 46.1292 33.5275 63.8637 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 0.05 -0.05 0.06 -0.19 0.04 0.09 2 6 0.07 -0.08 0.08 0.00 -0.04 0.04 -0.01 -0.15 0.03 3 1 -0.02 0.23 -0.04 0.00 0.14 -0.01 0.05 0.17 -0.03 4 1 0.27 -0.24 -0.17 -0.03 -0.16 -0.14 0.09 -0.29 -0.18 5 6 0.00 -0.07 0.09 0.00 0.02 -0.03 0.01 -0.03 0.00 6 1 -0.03 0.08 0.06 -0.05 0.01 -0.04 0.01 0.04 -0.01 7 6 0.02 0.10 0.01 -0.01 -0.03 0.03 0.01 0.03 0.04 8 1 0.04 -0.05 -0.03 0.06 -0.01 0.02 0.04 -0.01 0.02 9 6 -0.15 0.32 0.20 0.00 -0.07 -0.09 -0.01 -0.01 -0.02 10 1 -0.24 0.36 0.21 0.02 -0.11 -0.09 -0.05 -0.03 -0.02 11 6 -0.08 0.03 -0.02 0.00 0.07 0.05 0.00 -0.01 0.01 12 6 0.00 -0.02 0.03 0.03 0.13 0.06 0.00 0.03 0.05 13 1 0.04 -0.06 0.02 0.04 -0.40 0.05 -0.02 -0.21 0.05 14 6 0.05 0.02 0.00 0.02 0.09 0.06 0.06 0.09 -0.02 15 1 0.03 0.07 0.02 0.05 0.14 0.12 0.06 0.02 -0.07 16 6 0.01 0.00 -0.04 -0.01 -0.06 -0.13 -0.06 -0.04 0.03 17 1 0.06 0.02 -0.07 0.06 -0.02 -0.17 -0.11 -0.03 0.05 18 6 -0.06 -0.01 0.02 -0.04 -0.09 0.04 0.16 -0.12 -0.09 19 1 0.10 -0.03 0.03 0.19 -0.20 0.17 0.17 -0.18 0.00 20 1 -0.09 0.10 0.10 -0.08 0.15 0.10 0.12 -0.05 0.02 21 6 -0.03 -0.10 0.02 0.00 -0.10 0.08 -0.03 0.31 -0.09 22 1 -0.01 -0.10 0.01 0.04 -0.09 0.06 0.08 0.38 -0.19 23 8 0.07 -0.01 -0.05 -0.01 -0.02 -0.08 0.06 -0.01 -0.02 24 1 -0.01 -0.06 -0.02 -0.14 -0.06 0.08 -0.09 -0.08 0.03 25 1 0.06 0.06 0.00 0.05 0.03 0.02 -0.28 0.14 -0.01 26 8 -0.05 0.02 -0.13 0.00 0.01 0.00 -0.02 0.02 -0.06 27 6 0.04 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 28 1 -0.12 0.01 -0.04 -0.02 0.03 -0.04 -0.15 0.03 -0.06 29 1 0.12 -0.06 -0.03 -0.10 0.04 -0.05 0.02 -0.03 -0.06 30 1 0.09 -0.06 -0.02 0.09 0.00 -0.01 0.11 -0.06 -0.02 31 6 -0.03 -0.05 0.01 0.00 0.01 0.00 0.02 0.03 0.03 32 1 -0.01 0.03 -0.09 0.00 -0.02 0.04 0.02 0.01 0.00 33 1 -0.14 -0.17 -0.20 0.04 0.05 0.06 0.04 0.02 0.00 34 1 0.07 0.15 0.02 -0.04 -0.06 -0.01 0.07 0.07 0.04 35 17 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.07 0.02 36 1 0.00 0.00 -0.03 -0.10 0.31 -0.45 -0.16 0.11 -0.16 37 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 40 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 41 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 42 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 43 1 0.00 0.00 -0.01 0.02 0.06 -0.04 -0.01 0.00 0.00 44 17 0.02 -0.08 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 860.6813 889.7408 904.3552 Red. masses -- 2.5486 2.1601 2.2991 Frc consts -- 1.1123 1.0075 1.1079 IR Inten -- 41.2349 9.0127 8.7341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.02 0.04 -0.05 -0.04 0.01 -0.02 2 6 -0.08 0.04 -0.05 0.06 0.06 -0.08 -0.09 0.08 -0.06 3 1 0.03 -0.09 0.03 0.08 -0.28 0.01 -0.08 -0.16 0.01 4 1 -0.29 0.07 0.03 0.03 0.26 0.22 -0.20 0.20 0.12 5 6 0.01 0.04 -0.08 -0.03 0.01 0.06 0.04 -0.05 0.00 6 1 0.02 -0.17 -0.05 0.13 0.13 0.12 0.06 -0.05 0.00 7 6 -0.03 -0.06 -0.11 0.00 0.04 -0.02 0.04 -0.05 0.07 8 1 -0.18 0.05 -0.06 -0.09 0.02 -0.01 0.25 -0.09 0.02 9 6 -0.06 0.13 0.09 -0.01 -0.06 0.04 0.06 0.14 -0.04 10 1 -0.03 0.25 0.09 -0.05 -0.05 0.05 0.04 0.19 -0.04 11 6 -0.02 -0.01 -0.01 -0.01 -0.07 -0.04 0.06 -0.02 -0.04 12 6 0.00 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.04 0.03 13 1 0.05 -0.05 0.00 0.09 0.07 -0.04 0.05 -0.04 0.02 14 6 0.04 0.04 0.02 0.10 0.11 0.06 -0.03 0.06 0.02 15 1 0.05 0.06 0.04 0.11 0.13 0.09 -0.06 0.13 0.04 16 6 -0.03 -0.02 -0.04 -0.05 -0.04 -0.06 -0.04 -0.01 -0.05 17 1 -0.03 0.01 -0.05 -0.09 0.05 -0.06 -0.07 -0.02 -0.04 18 6 0.05 -0.05 -0.02 -0.02 -0.11 0.00 0.06 -0.03 0.00 19 1 0.06 -0.09 0.04 0.21 -0.23 0.16 -0.04 -0.06 0.05 20 1 0.06 0.01 -0.05 -0.06 0.18 0.07 0.10 -0.06 -0.10 21 6 0.02 0.03 0.04 0.01 0.02 0.04 0.02 -0.01 0.06 22 1 0.04 0.05 0.02 0.05 0.05 0.00 -0.02 -0.01 0.07 23 8 0.03 -0.03 -0.01 -0.04 0.00 0.08 -0.01 -0.02 0.04 24 1 0.04 -0.05 -0.01 0.04 0.02 -0.06 0.07 0.02 -0.04 25 1 -0.09 0.02 0.01 -0.07 -0.09 -0.03 -0.05 -0.04 -0.01 26 8 -0.01 -0.05 0.15 0.01 0.02 -0.02 0.03 -0.06 -0.03 27 6 0.08 -0.06 -0.05 0.04 0.01 -0.01 -0.12 0.01 0.06 28 1 0.47 -0.11 0.18 0.02 -0.05 0.05 -0.25 0.16 -0.18 29 1 0.02 0.06 0.16 0.17 -0.07 0.07 -0.37 0.13 -0.20 30 1 -0.25 0.15 0.07 -0.11 -0.01 0.01 0.32 -0.03 -0.04 31 6 0.04 0.05 -0.02 -0.06 -0.06 0.01 0.05 -0.01 0.03 32 1 0.02 0.01 0.15 -0.08 -0.15 -0.25 0.10 0.22 0.09 33 1 0.12 0.18 0.23 -0.04 -0.15 -0.19 -0.13 -0.08 -0.08 34 1 -0.12 -0.20 -0.05 0.19 0.18 0.07 -0.03 0.09 -0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 -0.08 0.04 -0.04 -0.28 -0.03 0.12 -0.16 -0.04 0.06 37 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 41 1 0.00 0.01 0.01 -0.01 0.03 0.02 -0.01 0.01 0.01 42 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 43 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.00 0.03 0.00 44 17 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 46 47 48 A A A Frequencies -- 932.3078 935.2851 948.8905 Red. masses -- 2.7866 1.8913 1.8960 Frc consts -- 1.4270 0.9748 1.0058 IR Inten -- 38.9492 0.6720 10.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 -0.03 0.04 -0.06 -0.04 -0.03 -0.05 0.06 2 6 0.05 0.05 0.04 -0.10 0.09 0.03 0.02 0.09 -0.06 3 1 -0.04 0.06 0.00 -0.24 0.06 -0.02 0.21 -0.11 0.08 4 1 0.07 0.03 0.00 -0.14 0.06 -0.01 -0.18 0.20 0.13 5 6 -0.03 0.05 0.00 0.08 -0.06 0.01 0.02 0.03 0.03 6 1 -0.13 0.00 -0.03 -0.09 -0.11 -0.05 0.26 0.14 0.11 7 6 0.00 -0.07 0.00 0.01 0.08 0.00 -0.03 -0.01 -0.01 8 1 0.15 -0.05 -0.02 -0.08 0.06 0.01 0.00 0.03 0.00 9 6 0.02 0.09 -0.03 -0.03 -0.06 0.04 -0.04 0.03 -0.01 10 1 0.08 0.15 -0.03 -0.08 -0.09 0.04 -0.04 0.05 -0.01 11 6 0.03 -0.02 0.01 -0.04 -0.02 0.01 0.01 -0.02 0.03 12 6 -0.02 0.02 -0.01 0.01 0.06 -0.01 0.06 0.11 0.02 13 1 -0.03 0.04 -0.01 0.03 -0.02 -0.02 -0.01 -0.20 0.03 14 6 0.01 0.03 0.01 0.04 0.00 0.02 -0.06 -0.05 -0.02 15 1 0.04 -0.02 0.01 0.09 -0.04 0.04 -0.01 -0.15 -0.03 16 6 0.02 -0.04 0.04 -0.01 -0.02 -0.02 0.02 0.00 0.01 17 1 0.09 -0.05 0.01 -0.02 -0.04 -0.01 0.03 -0.09 0.03 18 6 -0.16 -0.02 0.06 -0.01 0.01 0.03 0.03 0.06 -0.01 19 1 0.09 -0.12 0.18 -0.10 -0.03 0.10 -0.13 0.12 -0.08 20 1 -0.26 0.17 0.31 0.00 -0.04 0.00 0.05 -0.15 -0.03 21 6 -0.03 0.16 -0.17 0.00 0.05 -0.04 -0.03 0.02 -0.04 22 1 -0.07 0.25 -0.25 -0.13 0.09 -0.03 -0.09 0.03 -0.03 23 8 0.00 -0.02 0.03 -0.01 -0.02 0.02 0.02 -0.08 -0.02 24 1 0.05 -0.01 0.01 -0.08 -0.03 0.01 -0.08 -0.16 0.06 25 1 0.28 -0.18 0.10 0.12 -0.11 0.03 -0.03 -0.08 0.08 26 8 0.00 -0.01 0.04 0.01 -0.01 -0.03 0.01 0.03 0.01 27 6 -0.04 -0.04 0.02 0.03 0.05 -0.01 0.02 -0.03 0.00 28 1 0.11 0.06 -0.06 -0.15 -0.05 0.04 0.13 0.00 0.00 29 1 -0.32 0.15 -0.09 0.31 -0.14 0.07 -0.08 0.05 -0.01 30 1 0.17 0.06 0.00 -0.16 -0.06 0.00 0.07 0.03 0.01 31 6 -0.02 0.00 -0.04 0.08 -0.05 0.00 -0.06 -0.08 0.02 32 1 -0.04 -0.08 0.02 0.18 0.43 0.29 -0.05 -0.06 -0.23 33 1 0.04 0.07 0.09 -0.29 -0.14 -0.09 -0.13 -0.23 -0.27 34 1 -0.08 -0.13 -0.05 -0.26 -0.04 -0.12 0.16 0.21 0.07 35 17 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 36 1 -0.10 0.01 0.03 -0.02 0.09 -0.09 0.16 0.21 -0.31 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 41 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 42 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 44 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 980.9360 996.1455 1010.5108 Red. masses -- 1.9336 2.4624 2.0483 Frc consts -- 1.0962 1.4396 1.2323 IR Inten -- 13.4175 18.9548 9.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.03 0.01 -0.08 0.00 -0.02 -0.02 2 6 -0.08 -0.02 -0.07 0.06 0.03 0.03 -0.02 -0.03 0.06 3 1 -0.01 -0.13 -0.01 -0.02 0.06 0.00 -0.11 0.12 -0.02 4 1 -0.36 -0.03 -0.03 0.32 0.09 0.08 -0.03 -0.15 -0.11 5 6 0.03 -0.01 -0.01 -0.03 -0.02 0.01 0.07 0.03 0.03 6 1 0.15 0.02 0.03 -0.16 -0.08 -0.03 0.03 0.13 0.00 7 6 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.09 -0.01 0.00 8 1 0.08 0.04 -0.01 0.17 0.06 -0.04 -0.07 0.08 0.02 9 6 -0.01 0.00 -0.01 -0.04 0.03 -0.02 0.01 0.00 -0.06 10 1 0.09 -0.01 -0.02 0.13 0.08 -0.03 0.14 -0.07 -0.08 11 6 -0.03 0.01 0.06 -0.03 -0.09 0.11 0.04 0.04 0.04 12 6 -0.07 0.02 -0.05 -0.08 0.13 -0.11 -0.02 -0.07 -0.04 13 1 -0.21 0.14 -0.01 -0.19 0.16 -0.08 -0.03 0.16 -0.03 14 6 0.06 -0.06 -0.01 0.12 -0.08 0.06 0.01 0.02 0.03 15 1 0.10 -0.19 -0.06 0.33 -0.29 0.11 0.00 0.11 0.07 16 6 0.07 0.01 0.09 0.00 -0.01 -0.02 -0.02 0.02 -0.03 17 1 0.20 0.19 0.00 -0.08 0.10 -0.01 -0.03 0.08 -0.04 18 6 -0.10 -0.02 -0.07 0.06 0.03 -0.05 0.04 -0.03 0.00 19 1 0.34 -0.06 -0.07 -0.08 0.03 -0.03 -0.01 -0.04 0.03 20 1 -0.19 0.38 0.12 0.11 -0.04 -0.16 0.05 -0.05 -0.02 21 6 0.07 0.02 0.06 -0.03 -0.03 0.06 -0.03 0.00 0.02 22 1 0.31 0.04 -0.05 -0.14 -0.05 0.12 -0.08 0.00 0.04 23 8 0.02 0.01 -0.05 0.00 -0.05 0.04 0.00 0.03 -0.02 24 1 -0.02 -0.04 0.07 -0.02 -0.16 0.12 0.16 0.12 0.02 25 1 -0.05 0.10 0.00 -0.10 -0.02 -0.11 -0.02 0.04 -0.05 26 8 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.03 0.13 0.01 27 6 -0.01 0.01 0.02 0.00 -0.02 0.04 0.05 -0.11 -0.01 28 1 -0.07 0.03 -0.04 0.00 0.07 -0.08 0.47 -0.03 0.04 29 1 -0.03 0.00 -0.04 -0.17 0.06 -0.10 -0.27 0.15 0.02 30 1 0.07 -0.02 -0.01 0.25 -0.01 -0.01 0.14 0.12 0.04 31 6 0.01 -0.03 0.03 0.00 0.04 -0.02 0.02 -0.10 0.00 32 1 0.04 0.09 -0.03 -0.02 -0.04 0.08 0.08 0.21 0.04 33 1 -0.09 -0.11 -0.12 0.09 0.13 0.15 -0.27 -0.25 -0.22 34 1 0.04 0.12 0.02 -0.06 -0.13 -0.03 -0.11 0.06 -0.06 35 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 0.07 -0.02 0.06 -0.09 0.11 -0.01 0.00 -0.14 0.20 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.00 -0.02 -0.01 39 6 -0.01 0.02 0.01 -0.01 0.06 0.04 0.00 0.03 0.02 40 1 0.02 0.03 0.04 -0.02 0.03 0.02 -0.01 0.01 0.00 41 1 0.02 -0.04 -0.02 -0.01 0.05 0.04 0.00 0.03 0.02 42 1 0.02 0.04 0.03 -0.01 0.04 0.02 -0.01 0.01 0.00 43 1 0.00 -0.09 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1025.5736 1043.2031 1052.6005 Red. masses -- 3.9229 2.9452 2.6240 Frc consts -- 2.4310 1.8884 1.7129 IR Inten -- 141.8791 27.4162 35.2618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.09 -0.01 -0.02 0.06 0.01 -0.13 0.02 2 6 0.01 -0.02 0.00 -0.03 -0.02 0.01 0.05 0.10 0.03 3 1 -0.19 -0.06 -0.07 0.15 0.10 0.06 0.10 0.07 0.06 4 1 0.25 0.05 0.06 -0.22 -0.12 -0.10 0.01 0.12 0.06 5 6 -0.02 -0.05 0.03 0.04 0.04 -0.04 -0.01 0.05 0.02 6 1 -0.21 -0.09 -0.04 0.22 0.09 0.03 -0.03 0.02 0.02 7 6 -0.07 0.03 0.00 0.04 -0.01 -0.02 0.04 -0.01 -0.03 8 1 -0.04 0.07 0.00 0.10 0.01 -0.02 0.12 -0.01 -0.05 9 6 -0.04 0.02 -0.03 0.02 -0.01 0.01 -0.05 -0.02 0.01 10 1 -0.03 0.04 -0.03 0.13 -0.01 0.01 0.07 -0.07 0.00 11 6 0.04 -0.08 0.04 -0.05 0.02 0.02 -0.06 0.09 0.09 12 6 0.09 0.04 -0.02 -0.11 -0.01 -0.04 0.04 -0.09 -0.08 13 1 0.05 -0.04 -0.02 -0.14 0.14 -0.03 -0.03 0.25 -0.06 14 6 -0.09 0.02 -0.04 0.17 -0.04 0.05 -0.04 0.03 0.00 15 1 -0.02 -0.13 -0.07 0.26 -0.06 0.13 -0.07 0.16 0.06 16 6 0.01 0.02 0.05 -0.06 -0.04 -0.05 -0.03 0.10 -0.02 17 1 -0.04 0.10 0.06 -0.17 -0.09 0.01 0.03 0.34 -0.10 18 6 -0.03 -0.04 -0.07 0.04 0.06 0.07 0.07 -0.11 -0.04 19 1 0.23 -0.06 -0.08 -0.26 0.06 0.10 0.16 -0.14 0.00 20 1 -0.06 0.24 -0.02 0.12 -0.18 -0.12 0.04 -0.01 0.03 21 6 0.03 0.00 0.08 -0.01 -0.02 -0.08 -0.08 0.05 0.08 22 1 0.15 0.03 0.01 -0.11 -0.09 0.03 -0.23 0.18 0.00 23 8 -0.01 -0.05 0.07 0.02 0.05 -0.05 0.02 -0.04 -0.07 24 1 0.01 -0.12 0.05 0.01 0.04 0.02 0.00 0.08 0.09 25 1 -0.17 0.01 -0.15 0.14 0.09 0.09 -0.10 -0.16 -0.03 26 8 -0.01 0.05 -0.03 0.00 -0.03 0.03 0.02 -0.05 0.02 27 6 0.05 -0.05 0.01 -0.03 0.01 0.01 -0.02 0.05 0.02 28 1 0.19 -0.01 0.00 -0.08 0.03 -0.03 -0.25 0.04 -0.05 29 1 -0.08 0.05 -0.01 -0.03 0.00 -0.03 0.10 -0.07 -0.05 30 1 0.14 0.03 0.01 0.01 -0.01 -0.01 0.03 -0.08 -0.02 31 6 0.05 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 -0.03 32 1 0.07 0.14 0.17 -0.05 -0.10 -0.15 -0.05 -0.08 -0.02 33 1 -0.05 0.04 0.07 0.03 -0.05 -0.08 0.02 0.03 0.04 34 1 -0.13 -0.08 -0.06 0.11 0.08 0.05 -0.04 -0.08 -0.03 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.16 0.07 -0.13 -0.27 -0.07 0.18 0.48 -0.17 0.11 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.03 0.20 0.14 -0.02 0.14 0.10 -0.01 0.02 0.02 39 6 0.04 -0.24 -0.16 0.04 -0.16 -0.11 0.01 -0.03 -0.02 40 1 0.06 -0.11 -0.08 0.02 -0.13 -0.11 0.01 -0.01 0.00 41 1 -0.01 -0.14 -0.11 -0.04 -0.04 -0.02 0.00 -0.02 -0.02 42 1 0.04 -0.17 -0.08 -0.01 -0.13 -0.06 0.01 -0.03 -0.02 43 1 0.08 0.15 0.02 0.02 0.19 0.04 0.00 0.02 0.01 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1079.8709 1095.1395 1103.0629 Red. masses -- 2.8247 1.8004 1.4164 Frc consts -- 1.9407 1.2722 1.0154 IR Inten -- 39.1354 14.9110 86.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.02 -0.03 -0.07 0.04 -0.01 0.04 -0.03 2 6 0.06 0.04 0.04 0.03 0.05 -0.02 -0.02 -0.03 0.02 3 1 -0.10 0.04 -0.02 0.12 -0.04 0.04 -0.05 0.05 -0.01 4 1 0.13 0.04 0.03 0.13 0.15 0.10 -0.03 -0.08 -0.05 5 6 0.00 0.08 0.05 -0.06 -0.06 -0.01 0.04 0.03 0.00 6 1 -0.14 0.11 -0.01 -0.11 -0.11 -0.02 0.08 0.06 0.02 7 6 0.09 -0.09 0.03 -0.06 0.04 0.05 0.04 -0.03 -0.04 8 1 -0.07 -0.20 0.03 -0.13 0.06 0.07 0.08 -0.04 -0.05 9 6 0.14 0.01 0.04 -0.05 0.02 -0.06 0.04 -0.02 0.04 10 1 -0.06 0.03 0.06 -0.13 -0.12 -0.07 0.10 0.07 0.05 11 6 -0.05 0.05 -0.13 0.10 0.08 0.01 -0.08 -0.04 0.00 12 6 -0.08 0.03 0.09 -0.06 -0.03 0.03 0.04 0.00 -0.02 13 1 -0.07 -0.19 0.08 -0.14 -0.03 0.06 0.11 0.03 -0.04 14 6 0.07 -0.07 -0.04 0.04 -0.01 0.01 -0.02 0.03 0.00 15 1 -0.05 -0.23 -0.25 0.05 -0.04 0.00 0.07 0.00 0.06 16 6 0.03 -0.02 0.05 0.00 -0.03 0.00 -0.02 0.01 -0.02 17 1 -0.01 0.07 0.06 0.28 -0.05 -0.13 0.17 -0.03 -0.11 18 6 0.03 0.01 -0.13 0.00 0.02 -0.01 0.01 -0.01 0.02 19 1 0.13 0.03 -0.16 -0.04 0.01 0.02 -0.04 -0.02 0.05 20 1 0.02 0.13 -0.10 0.04 0.02 -0.10 0.04 -0.02 -0.05 21 6 -0.06 0.01 0.11 0.02 0.00 -0.01 0.00 -0.01 -0.01 22 1 -0.17 0.09 0.06 -0.06 0.03 0.00 -0.01 -0.03 0.01 23 8 0.00 0.03 -0.01 0.00 -0.01 -0.04 0.00 0.01 0.03 24 1 -0.22 0.08 -0.12 0.22 0.14 -0.01 -0.15 -0.07 0.01 25 1 -0.16 -0.21 -0.06 -0.05 -0.15 0.06 0.03 0.08 -0.02 26 8 -0.02 0.05 0.02 0.01 -0.02 -0.04 -0.01 0.03 0.03 27 6 -0.06 0.00 -0.05 0.04 -0.01 -0.01 -0.02 0.00 0.01 28 1 0.05 -0.04 0.05 0.08 -0.04 0.05 -0.04 0.03 -0.03 29 1 -0.07 0.05 0.08 0.09 -0.02 0.06 -0.06 0.01 -0.04 30 1 -0.26 0.08 0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 31 6 0.00 -0.06 -0.04 0.01 0.04 0.02 -0.01 -0.02 -0.01 32 1 0.03 0.07 0.06 0.01 0.02 0.03 -0.01 -0.03 -0.02 33 1 -0.14 -0.08 -0.05 0.05 0.05 0.05 -0.02 -0.03 -0.03 34 1 -0.15 -0.08 -0.09 0.05 0.05 0.04 -0.01 -0.03 -0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.31 0.09 -0.07 -0.23 -0.04 0.11 0.09 0.01 -0.03 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.01 0.02 0.02 -0.01 0.02 0.02 0.00 0.02 0.02 39 6 0.00 -0.02 -0.01 -0.05 0.00 -0.02 -0.07 0.01 -0.02 40 1 0.02 0.01 0.02 0.09 0.13 0.19 0.12 0.18 0.25 41 1 0.01 -0.04 -0.03 0.13 -0.32 -0.18 0.17 -0.41 -0.23 42 1 0.02 0.00 0.00 0.12 0.16 0.13 0.16 0.22 0.18 43 1 0.02 -0.03 0.00 0.22 -0.30 -0.18 0.31 -0.38 -0.26 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1113.7149 1115.4581 1129.4556 Red. masses -- 2.4937 2.5627 5.3572 Frc consts -- 1.8224 1.8787 4.0265 IR Inten -- 27.1755 209.1847 18.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.04 0.04 -0.11 0.04 -0.11 0.10 2 6 -0.02 -0.03 0.05 -0.04 -0.01 0.07 0.02 -0.01 0.01 3 1 -0.19 0.09 -0.05 -0.03 0.21 0.01 0.01 0.00 0.01 4 1 -0.15 -0.16 -0.12 -0.01 -0.13 -0.11 -0.13 -0.07 -0.05 5 6 0.10 0.14 0.02 0.04 0.05 -0.11 -0.01 0.13 -0.01 6 1 0.18 0.21 0.05 0.14 0.16 -0.08 -0.04 0.11 -0.01 7 6 -0.01 -0.03 -0.07 0.02 0.05 0.18 -0.07 0.20 0.03 8 1 0.09 -0.03 -0.09 -0.20 0.05 0.22 0.05 0.33 0.03 9 6 -0.15 -0.01 -0.03 0.04 0.08 -0.06 -0.02 -0.04 0.04 10 1 -0.25 0.08 -0.02 -0.15 -0.11 -0.06 0.00 0.04 0.04 11 6 0.15 0.03 0.02 0.01 -0.01 0.04 0.05 -0.27 -0.05 12 6 -0.01 0.01 0.05 0.01 0.02 -0.03 0.05 0.03 0.00 13 1 -0.02 -0.09 0.05 -0.13 0.05 0.00 0.17 -0.10 -0.03 14 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.05 -0.03 -0.02 15 1 -0.03 -0.07 -0.07 0.05 -0.09 0.01 -0.02 -0.21 -0.11 16 6 0.02 -0.05 0.03 0.00 0.03 -0.01 0.00 0.06 -0.02 17 1 -0.06 -0.11 0.08 -0.03 0.18 -0.03 -0.09 0.14 0.01 18 6 0.01 0.03 -0.07 0.01 -0.03 -0.01 0.04 -0.04 -0.02 19 1 0.03 0.05 -0.10 0.02 -0.07 0.05 0.06 -0.02 -0.05 20 1 -0.01 0.05 -0.04 0.01 0.03 -0.02 0.01 -0.06 0.07 21 6 -0.05 0.00 0.04 -0.03 0.01 0.02 -0.06 0.00 0.05 22 1 -0.03 -0.02 0.05 -0.12 0.03 0.04 -0.09 0.00 0.05 23 8 -0.02 -0.03 0.04 -0.01 -0.06 0.06 -0.04 0.32 -0.05 24 1 0.36 0.12 -0.01 -0.17 -0.05 0.06 0.10 -0.25 -0.05 25 1 0.00 0.12 -0.12 0.13 0.15 -0.11 -0.03 -0.20 0.10 26 8 0.01 -0.05 0.04 0.00 -0.13 -0.03 0.03 -0.19 -0.03 27 6 0.02 0.06 0.04 -0.02 -0.01 -0.09 0.02 -0.07 0.04 28 1 -0.30 0.04 -0.06 0.20 -0.11 0.15 0.19 0.05 -0.05 29 1 0.21 -0.12 -0.09 0.03 0.05 0.20 -0.19 0.09 -0.04 30 1 0.10 -0.16 -0.03 -0.38 0.16 0.03 0.27 0.07 0.03 31 6 -0.04 -0.05 -0.07 -0.04 0.01 0.04 0.00 -0.02 -0.03 32 1 -0.06 -0.13 -0.06 -0.06 -0.09 -0.20 0.00 0.00 0.02 33 1 -0.02 -0.02 -0.02 0.07 -0.05 -0.11 -0.04 0.00 0.02 34 1 -0.11 -0.17 -0.08 0.17 0.16 0.10 -0.10 -0.08 -0.07 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.28 0.02 0.06 0.08 0.01 -0.02 -0.13 0.05 -0.05 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.01 0.02 0.03 0.01 0.02 0.02 0.02 0.04 0.05 41 1 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.02 -0.05 -0.03 42 1 0.02 0.02 0.01 0.01 0.01 0.01 0.03 0.03 0.02 43 1 0.03 -0.04 -0.03 0.02 -0.02 -0.02 0.05 -0.04 -0.05 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1146.5867 1154.6471 1161.1832 Red. masses -- 2.0103 2.3272 1.8435 Frc consts -- 1.5571 1.8280 1.4645 IR Inten -- 65.8233 15.2347 31.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 0.03 0.03 -0.04 -0.01 -0.03 2 6 -0.01 -0.02 -0.01 0.01 -0.02 -0.04 -0.06 0.03 0.02 3 1 0.02 -0.03 0.00 -0.05 -0.10 -0.04 -0.11 0.07 0.00 4 1 -0.04 -0.04 -0.03 0.04 0.03 0.04 0.01 0.04 0.03 5 6 -0.01 -0.05 -0.01 -0.01 0.01 0.04 0.12 -0.05 0.05 6 1 0.00 -0.06 -0.01 -0.06 0.02 0.02 0.29 -0.04 0.12 7 6 -0.02 -0.10 -0.03 0.23 0.04 0.00 -0.03 0.09 -0.02 8 1 -0.08 -0.20 -0.03 0.43 0.19 0.00 0.03 0.16 -0.02 9 6 -0.01 0.02 -0.04 -0.13 -0.06 0.03 0.02 -0.04 0.05 10 1 -0.17 0.16 -0.02 -0.39 -0.14 0.04 0.12 -0.09 0.04 11 6 0.08 -0.05 -0.02 0.07 0.00 0.03 -0.03 0.06 -0.05 12 6 -0.02 0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.04 13 1 -0.21 -0.08 0.07 -0.13 -0.02 0.04 0.09 -0.07 0.01 14 6 0.00 -0.08 -0.01 0.00 -0.02 0.01 0.03 -0.03 -0.01 15 1 -0.05 -0.33 -0.22 0.01 -0.01 0.01 -0.21 -0.11 -0.29 16 6 -0.03 0.14 -0.05 -0.02 0.03 -0.02 0.00 0.03 0.00 17 1 0.13 0.56 -0.22 0.06 0.10 -0.07 0.32 0.24 -0.20 18 6 0.04 -0.07 0.08 0.00 -0.01 0.05 0.00 -0.02 0.03 19 1 -0.01 -0.12 0.15 -0.03 0.00 0.04 -0.02 -0.07 0.11 20 1 0.04 -0.12 0.09 0.01 -0.07 0.05 0.04 0.06 -0.10 21 6 -0.03 0.00 -0.02 0.02 0.00 -0.03 0.04 0.00 -0.01 22 1 -0.09 -0.02 0.03 0.11 -0.06 -0.01 -0.09 0.04 0.00 23 8 -0.02 0.04 0.02 0.00 -0.01 0.00 0.00 -0.05 0.02 24 1 0.00 -0.08 -0.01 0.15 -0.02 0.03 0.05 0.14 -0.07 25 1 0.13 0.03 0.07 -0.05 -0.01 0.04 0.07 0.00 0.03 26 8 0.00 0.08 0.02 -0.03 0.02 -0.01 -0.01 -0.01 -0.04 27 6 0.02 0.05 0.00 -0.11 -0.04 -0.08 0.00 -0.05 0.03 28 1 -0.16 -0.02 0.01 0.23 0.00 0.02 0.14 0.05 -0.05 29 1 0.18 -0.09 -0.01 -0.31 0.17 0.08 -0.17 0.06 -0.04 30 1 -0.05 -0.11 -0.02 -0.31 0.26 0.03 0.19 0.05 0.02 31 6 0.01 0.01 0.02 0.02 -0.02 -0.02 -0.06 0.04 -0.06 32 1 0.01 0.03 0.00 0.03 0.04 0.07 -0.12 -0.27 -0.06 33 1 0.00 -0.01 -0.01 -0.06 -0.01 0.02 0.18 0.14 0.11 34 1 0.05 0.06 0.03 -0.09 -0.06 -0.05 0.04 -0.21 -0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.04 -0.05 0.05 -0.01 0.00 -0.06 0.04 -0.05 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 41 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.06 0.02 42 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.04 43 1 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.08 0.04 0.07 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1167.8118 1169.2108 1178.8319 Red. masses -- 2.0261 2.0018 2.3190 Frc consts -- 1.6280 1.6124 1.8987 IR Inten -- 25.4385 86.0213 342.3143 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 -0.07 -0.08 -0.06 -0.02 0.06 -0.03 2 6 -0.04 0.01 0.01 -0.02 0.03 0.08 0.07 -0.04 -0.02 3 1 0.13 0.04 0.06 0.20 0.27 0.11 0.15 -0.01 0.00 4 1 -0.14 -0.06 -0.08 0.19 -0.02 -0.02 0.05 -0.04 -0.02 5 6 -0.03 -0.13 -0.08 0.00 -0.03 -0.11 -0.13 0.12 -0.09 6 1 0.02 -0.19 -0.06 0.04 0.02 -0.10 -0.30 0.14 -0.16 7 6 0.03 0.04 -0.05 0.05 -0.04 -0.05 -0.03 0.06 -0.04 8 1 0.20 0.17 -0.05 0.15 0.03 -0.05 0.07 0.18 -0.03 9 6 -0.04 -0.06 0.04 -0.05 -0.03 0.01 0.00 -0.04 0.05 10 1 0.06 0.01 0.04 -0.05 0.13 0.02 0.19 0.06 0.05 11 6 0.00 0.03 -0.02 0.02 -0.06 0.01 -0.04 0.08 -0.03 12 6 -0.01 0.01 0.03 0.04 0.00 -0.01 -0.02 0.01 0.04 13 1 0.14 -0.05 -0.01 0.12 0.01 -0.03 0.15 -0.05 -0.01 14 6 0.01 -0.02 -0.01 -0.03 0.05 0.00 0.04 -0.03 -0.01 15 1 -0.16 -0.01 -0.15 0.02 -0.05 -0.02 -0.22 -0.07 -0.27 16 6 0.02 0.00 0.00 0.02 -0.05 0.05 -0.02 0.03 -0.02 17 1 -0.46 0.01 0.23 0.51 -0.08 -0.18 0.21 0.17 -0.16 18 6 0.02 -0.01 -0.08 -0.03 0.01 -0.03 0.01 -0.01 0.05 19 1 0.06 -0.01 -0.08 0.00 -0.05 0.07 -0.04 -0.01 0.05 20 1 -0.04 0.00 0.07 0.05 0.20 -0.26 0.02 -0.06 0.01 21 6 -0.11 0.02 0.06 0.07 -0.01 0.02 0.01 -0.01 -0.04 22 1 -0.21 0.07 0.05 -0.18 0.10 0.01 0.09 -0.09 0.01 23 8 -0.01 -0.02 0.00 -0.01 0.07 0.01 0.01 -0.09 0.03 24 1 0.17 0.11 -0.05 0.06 -0.01 0.01 0.11 0.17 -0.06 25 1 0.26 0.12 0.01 0.02 -0.07 -0.02 -0.06 0.06 -0.07 26 8 0.00 0.04 0.01 -0.01 0.04 0.05 0.02 -0.09 0.05 27 6 -0.02 -0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.04 28 1 0.09 0.03 -0.04 -0.06 0.01 -0.01 -0.01 0.05 -0.05 29 1 -0.12 0.05 -0.03 0.01 -0.01 -0.02 -0.06 0.01 -0.07 30 1 0.07 0.05 0.01 -0.04 -0.01 -0.01 0.19 -0.02 0.00 31 6 0.00 0.04 0.08 -0.01 0.00 0.07 0.06 -0.05 0.06 32 1 0.00 0.02 -0.07 0.01 0.06 -0.12 0.13 0.30 0.04 33 1 0.09 0.01 -0.03 0.02 -0.08 -0.12 -0.21 -0.17 -0.13 34 1 0.21 0.21 0.14 0.16 0.23 0.11 -0.08 0.22 -0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.08 0.03 -0.02 -0.08 -0.01 0.04 -0.06 0.04 -0.05 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 39 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 40 1 0.04 0.03 0.07 -0.05 -0.01 -0.07 -0.01 0.01 0.00 41 1 0.03 -0.09 -0.04 -0.03 0.12 0.05 0.00 0.01 0.00 42 1 0.05 0.06 0.05 -0.04 -0.09 -0.08 0.00 -0.02 -0.02 43 1 0.10 -0.06 -0.08 -0.13 0.06 0.11 -0.03 0.01 0.03 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1190.6882 1197.7807 1225.1342 Red. masses -- 1.3117 1.6087 1.2632 Frc consts -- 1.0957 1.3598 1.1171 IR Inten -- 3.5423 18.0149 0.0696 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.10 0.06 0.04 0.02 0.01 -0.01 2 6 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.02 -0.05 -0.01 -0.02 -0.14 -0.03 -0.01 0.00 0.00 4 1 -0.07 -0.01 -0.01 -0.20 -0.05 -0.04 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.01 -0.03 -0.02 0.03 0.00 0.00 -0.01 6 1 -0.01 -0.03 0.01 -0.04 -0.07 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 0.04 -0.02 8 1 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.03 0.11 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.09 0.03 10 1 0.02 -0.04 0.00 0.07 -0.11 -0.01 -0.34 0.58 0.11 11 6 -0.01 0.00 0.01 -0.03 0.00 0.02 0.05 0.04 -0.03 12 6 0.01 -0.01 0.00 0.03 -0.02 -0.01 -0.02 -0.01 0.01 13 1 0.02 0.01 -0.01 0.10 0.03 -0.03 -0.39 -0.04 0.11 14 6 0.00 0.01 0.00 -0.02 0.05 0.00 0.00 -0.01 -0.01 15 1 0.08 -0.02 0.05 0.14 -0.15 0.02 0.21 0.20 0.31 16 6 -0.02 -0.01 0.00 -0.02 -0.04 0.02 -0.01 0.00 0.01 17 1 0.19 -0.07 -0.08 0.63 -0.11 -0.28 0.12 -0.03 -0.04 18 6 0.02 0.01 -0.01 0.05 0.02 -0.05 0.01 0.00 -0.01 19 1 0.00 0.04 -0.06 0.00 0.07 -0.13 0.02 0.04 -0.08 20 1 0.01 -0.05 0.02 0.04 -0.09 0.00 0.01 0.00 -0.01 21 6 -0.04 0.01 0.01 -0.12 0.02 0.02 -0.02 0.00 0.01 22 1 -0.02 -0.01 0.02 -0.11 -0.07 0.10 -0.04 0.05 -0.03 23 8 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 24 1 -0.02 0.01 0.01 -0.04 0.02 0.02 -0.25 0.02 -0.01 25 1 0.04 0.04 0.01 0.13 0.10 0.03 0.04 0.01 0.01 26 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 28 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.05 0.03 -0.03 29 1 0.00 0.00 0.01 -0.01 0.01 0.02 -0.06 0.01 -0.03 30 1 -0.01 0.01 0.00 -0.03 0.02 0.00 0.12 0.01 0.01 31 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 32 1 0.00 0.00 0.02 0.01 0.00 0.05 0.00 0.00 -0.01 33 1 0.00 0.01 0.02 -0.01 0.03 0.04 0.01 0.00 0.00 34 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 0.01 0.02 0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.07 -0.01 0.03 -0.16 -0.03 0.07 0.18 -0.02 -0.02 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.02 0.03 -0.05 -0.04 -0.01 0.02 -0.01 0.00 0.00 39 6 -0.04 -0.08 0.10 0.03 0.02 -0.04 0.01 0.00 0.00 40 1 -0.15 0.60 0.16 0.02 -0.30 -0.14 0.00 -0.03 -0.02 41 1 0.09 0.20 -0.20 -0.06 -0.01 0.11 -0.01 0.01 0.01 42 1 0.22 -0.41 -0.42 -0.13 0.10 0.12 -0.02 -0.01 0.00 43 1 -0.02 0.01 0.02 -0.10 0.06 0.08 -0.01 0.00 0.01 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1237.2432 1253.8637 1258.4392 Red. masses -- 1.2690 1.2555 1.3633 Frc consts -- 1.1445 1.1629 1.2721 IR Inten -- 9.8830 16.9051 9.2698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.01 0.02 0.03 0.02 0.02 2 6 -0.01 0.02 0.03 0.00 0.01 0.01 -0.01 0.00 0.01 3 1 -0.10 0.04 -0.01 -0.21 -0.05 -0.06 -0.32 -0.07 -0.10 4 1 0.08 0.02 0.01 0.08 0.05 0.04 0.16 0.04 0.05 5 6 0.02 -0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.01 -0.04 6 1 -0.01 0.00 -0.05 -0.04 0.05 -0.05 -0.06 0.05 -0.09 7 6 0.01 0.00 -0.02 0.00 -0.03 0.06 0.00 -0.02 0.00 8 1 0.01 0.03 -0.01 0.05 0.15 0.09 0.02 0.00 0.00 9 6 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.02 0.03 -0.01 10 1 0.10 -0.15 -0.01 0.02 0.64 0.03 0.11 -0.14 -0.03 11 6 -0.02 0.02 -0.01 -0.02 0.00 0.07 0.01 -0.05 -0.03 12 6 0.01 0.00 0.03 0.01 0.00 -0.04 -0.06 0.04 0.00 13 1 0.10 -0.07 0.01 0.26 0.08 -0.10 -0.05 -0.01 0.00 14 6 -0.03 -0.05 -0.05 0.02 0.02 0.03 0.08 -0.05 0.02 15 1 0.37 -0.09 0.29 -0.23 -0.15 -0.31 -0.33 0.51 0.00 16 6 -0.02 0.07 -0.04 -0.01 -0.01 -0.03 -0.04 -0.01 0.01 17 1 0.06 -0.06 -0.06 0.01 -0.10 -0.02 0.23 -0.12 -0.10 18 6 0.00 -0.01 0.04 0.01 0.02 0.00 0.02 0.00 0.00 19 1 0.11 0.21 -0.31 0.02 0.06 -0.07 0.03 0.12 -0.18 20 1 -0.09 -0.24 0.32 -0.05 -0.15 0.19 0.01 -0.05 0.03 21 6 0.02 -0.01 0.04 0.00 0.00 0.00 -0.04 0.01 0.02 22 1 0.23 0.25 -0.29 0.18 -0.05 -0.02 0.05 0.06 -0.06 23 8 0.00 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.02 0.02 24 1 0.06 0.10 -0.03 -0.01 0.06 0.06 0.20 -0.14 -0.04 25 1 -0.15 -0.01 -0.12 -0.15 -0.09 -0.03 -0.03 -0.12 0.06 26 8 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 27 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 28 1 0.00 0.01 -0.01 0.00 -0.05 0.05 -0.03 -0.01 0.01 29 1 -0.01 0.00 -0.02 0.05 0.00 0.06 0.03 -0.01 0.00 30 1 0.02 0.00 0.00 -0.09 0.01 -0.01 -0.02 -0.01 0.00 31 6 -0.02 0.00 0.02 -0.02 0.01 0.00 -0.02 0.00 0.02 32 1 -0.02 -0.02 -0.05 -0.02 -0.04 -0.04 -0.02 -0.01 -0.07 33 1 0.04 -0.01 -0.03 0.04 0.01 -0.01 0.05 -0.02 -0.05 34 1 0.06 0.04 0.04 0.03 -0.01 0.02 0.06 0.05 0.04 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.28 0.01 0.05 -0.14 -0.03 0.08 0.37 0.06 -0.14 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.01 41 1 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.02 42 1 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 43 1 0.00 0.03 -0.02 0.00 0.02 0.00 -0.02 0.01 0.02 44 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1268.1388 1280.2086 1302.5424 Red. masses -- 1.2971 1.3314 1.2413 Frc consts -- 1.2290 1.2856 1.2408 IR Inten -- 3.5517 24.8031 20.9165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 -0.01 0.02 0.01 0.00 0.04 0.05 2 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 -0.04 3 1 0.45 0.10 0.14 0.00 -0.04 -0.02 -0.17 -0.13 -0.08 4 1 -0.27 -0.10 -0.11 0.08 0.03 0.04 0.32 0.10 0.11 5 6 -0.05 0.00 0.07 -0.01 0.01 0.02 0.00 0.02 -0.02 6 1 0.11 -0.07 0.14 0.04 0.12 0.02 0.03 0.15 -0.03 7 6 0.00 -0.01 0.03 -0.02 -0.05 0.07 -0.01 0.00 -0.01 8 1 0.00 -0.05 0.02 0.17 0.19 0.09 0.02 0.01 -0.01 9 6 0.01 0.00 -0.02 -0.03 -0.02 -0.02 0.00 0.00 0.01 10 1 -0.05 0.14 -0.01 0.36 0.31 -0.02 0.00 -0.04 0.01 11 6 0.01 -0.04 0.02 -0.04 -0.01 -0.01 0.01 0.02 0.01 12 6 -0.02 0.03 -0.01 -0.02 0.01 0.05 0.02 -0.02 -0.02 13 1 0.13 0.01 -0.05 0.23 -0.07 -0.02 -0.07 0.04 0.01 14 6 0.04 -0.04 0.01 -0.02 -0.05 -0.07 -0.01 0.03 0.03 15 1 -0.23 0.21 -0.08 0.27 0.16 0.32 -0.03 -0.18 -0.13 16 6 -0.01 0.00 -0.01 0.02 0.02 0.04 0.02 -0.02 -0.02 17 1 0.07 -0.08 -0.04 -0.03 0.16 0.03 -0.09 0.02 0.03 18 6 -0.01 0.00 0.03 0.00 -0.03 0.00 0.00 0.01 0.03 19 1 0.05 0.12 -0.16 -0.01 -0.07 0.07 -0.01 0.07 -0.05 20 1 0.02 -0.03 -0.04 0.06 0.18 -0.21 0.10 0.10 -0.26 21 6 0.02 -0.03 0.04 -0.01 0.00 -0.01 -0.02 -0.05 0.04 22 1 -0.06 0.36 -0.33 -0.15 -0.01 0.06 -0.19 0.48 -0.44 23 8 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 24 1 0.04 0.07 0.01 0.35 0.08 -0.06 -0.13 -0.07 0.04 25 1 0.06 0.28 -0.16 0.19 0.01 0.14 0.27 0.04 0.23 26 8 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.01 27 6 0.00 0.00 -0.02 0.01 0.02 -0.04 0.00 0.00 0.00 28 1 0.00 -0.02 0.02 -0.01 -0.07 0.08 0.00 0.00 0.00 29 1 0.01 0.01 0.03 0.08 -0.01 0.07 0.01 -0.01 -0.01 30 1 -0.06 0.01 0.00 -0.12 0.00 -0.01 0.01 -0.01 0.00 31 6 0.02 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.00 32 1 0.02 0.01 0.11 0.01 0.01 0.04 0.02 0.04 0.00 33 1 -0.07 0.03 0.07 -0.02 0.01 0.02 -0.01 -0.01 -0.01 34 1 -0.08 -0.07 -0.06 -0.04 -0.04 -0.03 -0.04 0.00 -0.02 35 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.05 0.03 -0.02 -0.02 0.05 -0.06 -0.06 -0.03 0.04 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 41 1 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.00 0.01 0.01 42 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 43 1 -0.01 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1314.2225 1326.5238 1342.6429 Red. masses -- 1.2227 1.3275 1.2329 Frc consts -- 1.2443 1.3763 1.3095 IR Inten -- 10.0952 35.8014 22.4233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.03 0.02 -0.03 0.05 2 6 -0.09 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 3 1 0.22 0.06 0.08 -0.08 -0.04 -0.03 -0.14 -0.11 -0.05 4 1 0.49 0.13 0.13 0.13 0.05 0.05 0.17 0.07 0.05 5 6 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 6 1 0.38 0.18 0.14 0.00 -0.08 -0.01 -0.05 -0.03 -0.03 7 6 -0.01 0.00 0.00 0.02 0.04 -0.03 0.02 0.02 -0.01 8 1 0.04 -0.04 -0.02 -0.18 -0.29 -0.06 -0.16 -0.18 -0.02 9 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.02 0.00 -0.02 10 1 -0.01 -0.03 0.00 -0.35 -0.02 0.01 -0.15 0.05 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 0.08 -0.03 -0.06 0.02 12 6 0.00 0.00 0.00 0.00 0.03 -0.03 -0.05 0.00 0.04 13 1 -0.03 0.00 0.00 0.46 0.03 -0.15 0.10 -0.04 0.00 14 6 0.01 0.00 0.01 0.00 -0.08 -0.05 0.00 0.03 0.00 15 1 -0.03 0.01 -0.02 -0.11 0.36 0.13 0.15 -0.16 0.00 16 6 -0.02 0.01 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 17 1 0.05 -0.10 -0.02 0.00 0.12 0.01 0.01 -0.05 0.01 18 6 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 0.02 -0.03 19 1 0.06 0.01 -0.07 0.01 0.00 -0.03 -0.10 -0.14 0.23 20 1 -0.13 -0.18 0.35 0.05 0.13 -0.15 -0.04 -0.04 0.10 21 6 0.01 0.04 0.03 -0.02 0.02 -0.02 0.02 -0.02 -0.02 22 1 0.05 -0.16 0.22 -0.01 -0.08 0.08 -0.15 0.10 -0.08 23 8 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 24 1 -0.03 0.02 0.00 -0.22 0.10 0.10 0.23 0.45 -0.08 25 1 0.33 0.11 0.12 0.06 0.05 0.04 -0.11 0.42 -0.25 26 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 27 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.01 0.01 28 1 0.00 0.00 0.00 0.02 0.05 -0.06 0.00 0.03 -0.04 29 1 0.01 -0.01 0.00 -0.05 0.00 -0.03 -0.03 0.01 -0.01 30 1 0.00 -0.01 0.00 0.05 0.03 0.02 0.02 0.02 0.01 31 6 0.03 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 32 1 0.05 0.09 0.08 0.00 0.01 -0.03 0.00 0.01 -0.03 33 1 -0.04 0.02 0.06 0.01 -0.02 -0.02 0.01 -0.01 -0.02 34 1 -0.08 -0.02 -0.06 0.00 0.02 0.01 0.00 0.01 0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.00 0.00 -0.35 0.01 0.10 0.32 0.02 -0.09 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 41 1 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 42 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 43 1 0.00 0.04 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.02 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1359.7545 1368.2401 1377.4698 Red. masses -- 1.2378 1.3418 1.2751 Frc consts -- 1.3485 1.4800 1.4255 IR Inten -- 28.8935 29.1437 17.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.07 -0.04 0.02 0.01 0.01 -0.01 2 6 0.01 0.01 -0.01 -0.03 0.02 0.02 0.00 0.00 0.01 3 1 -0.06 -0.09 -0.02 0.01 0.00 0.04 0.01 0.03 0.01 4 1 0.01 0.01 -0.01 0.11 0.01 -0.01 0.00 -0.01 0.00 5 6 0.00 -0.03 0.00 -0.04 -0.05 -0.02 -0.01 0.00 -0.01 6 1 -0.06 0.31 -0.06 0.29 0.34 0.07 0.10 -0.05 0.05 7 6 0.00 -0.05 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 8 1 0.00 0.43 0.10 -0.13 0.31 0.09 0.02 -0.07 -0.02 9 6 -0.01 0.01 0.03 0.01 0.02 0.01 0.00 0.00 0.00 10 1 0.10 -0.11 0.01 -0.09 -0.09 0.01 0.01 0.02 0.00 11 6 0.03 0.01 -0.01 0.00 -0.02 0.00 0.01 0.02 0.00 12 6 0.04 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.08 0.01 0.00 -0.03 0.00 0.01 0.06 0.02 -0.02 14 6 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 15 1 -0.13 0.24 0.05 0.01 -0.05 -0.03 -0.04 0.05 -0.01 16 6 0.00 0.01 0.03 0.01 -0.03 -0.01 0.00 -0.01 0.00 17 1 0.04 0.04 0.00 -0.05 0.10 0.00 0.00 0.05 -0.01 18 6 0.01 0.02 -0.05 0.00 -0.02 0.07 0.02 0.03 -0.03 19 1 -0.10 -0.16 0.24 0.02 0.12 -0.14 -0.13 -0.10 0.19 20 1 -0.08 -0.07 0.21 0.15 0.17 -0.37 -0.04 -0.04 0.13 21 6 0.04 -0.02 -0.02 -0.08 0.02 -0.03 -0.01 -0.02 0.01 22 1 -0.28 0.09 -0.01 0.37 -0.14 -0.03 0.13 0.07 -0.13 23 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.29 -0.08 0.04 -0.01 0.18 -0.02 0.00 -0.16 0.02 25 1 -0.15 0.30 -0.22 -0.25 0.06 -0.22 -0.03 -0.10 0.03 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 28 1 -0.05 -0.01 0.02 -0.05 0.01 -0.02 0.01 0.00 0.00 29 1 -0.01 0.01 -0.03 -0.04 0.01 -0.05 0.01 0.00 0.01 30 1 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 31 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 32 1 0.00 0.01 0.04 0.03 0.09 0.11 0.01 0.01 0.01 33 1 0.02 0.02 0.02 0.03 0.07 0.11 -0.01 0.01 0.02 34 1 0.01 -0.02 0.00 0.02 0.03 -0.02 -0.01 0.02 -0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.25 0.00 0.07 0.05 0.01 -0.02 -0.02 0.00 0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.01 0.10 0.00 0.05 40 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.13 -0.05 -0.24 41 1 0.00 -0.02 0.00 -0.01 0.05 0.03 -0.03 0.24 0.17 42 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.21 -0.18 -0.08 43 1 -0.01 0.02 0.01 0.04 -0.09 -0.03 0.34 -0.55 -0.35 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1381.0548 1383.0970 1396.0540 Red. masses -- 1.2602 1.2995 1.3241 Frc consts -- 1.4161 1.4647 1.5204 IR Inten -- 6.0801 30.6865 37.9671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.02 0.03 -0.01 0.03 0.03 0.04 2 6 0.02 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.04 3 1 0.03 0.01 0.00 -0.03 0.05 0.00 -0.26 -0.02 -0.07 4 1 -0.17 -0.06 -0.06 -0.05 -0.04 -0.02 -0.01 -0.03 0.00 5 6 -0.01 -0.04 0.00 -0.05 -0.01 -0.02 -0.08 0.00 -0.04 6 1 -0.07 0.37 -0.06 0.29 0.05 0.11 0.47 -0.11 0.20 7 6 0.02 -0.03 -0.03 0.02 0.01 -0.01 0.02 0.03 0.01 8 1 -0.28 0.28 0.10 -0.12 -0.06 0.00 -0.03 -0.22 -0.04 9 6 0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 10 1 -0.33 -0.08 0.01 -0.10 0.03 0.00 0.18 0.09 -0.01 11 6 -0.01 0.00 0.03 -0.01 0.02 0.00 0.01 0.03 -0.01 12 6 -0.06 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.30 -0.02 -0.08 0.16 0.03 -0.04 -0.03 -0.03 0.00 14 6 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 15 1 0.10 -0.14 -0.01 0.07 0.04 0.07 0.00 -0.06 -0.02 16 6 -0.01 0.05 -0.02 0.00 -0.04 0.03 0.00 0.07 -0.01 17 1 0.02 -0.26 0.03 0.03 0.25 -0.04 0.02 -0.33 0.06 18 6 -0.01 -0.03 -0.01 0.04 0.06 -0.05 -0.02 -0.04 0.01 19 1 0.09 0.00 -0.07 -0.23 -0.18 0.36 0.09 -0.01 -0.06 20 1 -0.04 -0.04 0.07 -0.03 -0.06 0.16 0.01 0.06 -0.09 21 6 0.04 0.00 0.01 -0.03 -0.04 0.02 0.04 0.00 -0.03 22 1 -0.27 0.04 0.09 0.23 0.14 -0.26 -0.38 0.02 0.10 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.11 -0.08 0.02 0.13 -0.22 0.02 -0.01 -0.17 0.01 25 1 0.10 -0.25 0.20 -0.12 -0.28 0.06 -0.32 -0.04 -0.14 26 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.01 -0.01 0.03 0.00 -0.01 0.01 -0.02 0.00 -0.01 28 1 -0.07 0.04 -0.06 0.00 0.02 -0.03 0.05 0.01 0.00 29 1 -0.09 0.03 -0.10 -0.02 0.00 -0.02 0.04 -0.03 0.05 30 1 -0.02 -0.03 0.03 0.01 0.02 0.01 0.05 0.05 -0.01 31 6 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.02 32 1 0.01 0.01 0.07 0.03 0.07 0.06 0.04 0.12 0.05 33 1 0.01 0.03 0.04 0.00 0.04 0.09 0.01 0.06 0.14 34 1 0.03 -0.01 0.00 0.00 0.06 -0.02 -0.01 0.14 -0.03 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.17 -0.01 0.00 0.03 0.00 -0.04 -0.03 -0.02 0.05 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 40 1 -0.02 -0.02 -0.04 0.06 0.06 0.12 -0.01 -0.02 -0.01 41 1 0.01 0.02 0.01 0.00 -0.12 -0.05 0.01 0.00 -0.01 42 1 -0.02 -0.02 -0.01 0.07 0.08 0.04 0.00 0.00 0.00 43 1 0.04 -0.05 -0.04 -0.15 0.25 0.15 -0.01 0.01 0.01 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1401.4986 1408.3847 1413.9320 Red. masses -- 1.2879 1.4443 1.2905 Frc consts -- 1.4905 1.6879 1.5201 IR Inten -- 4.5855 9.4149 31.6590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.05 0.02 -0.01 0.02 -0.01 0.01 2 6 0.03 0.01 0.02 0.07 0.01 0.02 -0.03 0.00 -0.02 3 1 -0.13 0.01 -0.05 -0.26 -0.02 -0.10 0.14 -0.04 0.06 4 1 -0.12 -0.03 -0.01 -0.22 -0.04 -0.01 0.05 0.00 -0.04 5 6 -0.02 -0.01 -0.01 -0.04 -0.03 -0.02 0.04 -0.01 0.02 6 1 0.11 0.03 0.03 0.15 0.16 0.04 -0.20 0.22 -0.09 7 6 -0.09 -0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 8 1 0.62 0.05 -0.11 0.09 -0.10 -0.04 0.08 -0.14 -0.04 9 6 0.04 0.03 0.03 0.03 0.01 -0.01 0.00 0.00 0.00 10 1 -0.17 -0.18 0.03 -0.13 -0.01 0.00 -0.03 0.01 0.00 11 6 0.04 -0.03 0.01 -0.06 -0.05 0.03 0.02 0.04 -0.01 12 6 -0.04 0.01 0.01 0.07 0.01 -0.01 -0.05 -0.02 0.01 13 1 0.17 -0.06 -0.05 -0.25 0.06 0.07 0.20 0.05 -0.05 14 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 15 1 0.04 -0.04 0.01 -0.09 0.12 0.00 0.07 -0.05 0.01 16 6 0.00 0.04 0.00 0.00 -0.10 0.01 0.00 -0.05 0.00 17 1 0.03 -0.18 0.03 -0.07 0.41 -0.07 -0.04 0.21 -0.04 18 6 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.02 19 1 -0.05 -0.09 0.14 0.04 0.17 -0.23 0.05 0.10 -0.13 20 1 0.01 0.03 -0.02 -0.06 -0.11 0.18 0.00 -0.04 0.02 21 6 -0.01 -0.01 0.01 0.05 0.00 0.00 0.02 0.01 -0.01 22 1 0.11 0.01 -0.06 -0.23 0.02 0.10 -0.10 -0.01 0.05 23 8 0.00 -0.01 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.02 24 1 -0.30 0.35 0.00 0.19 0.32 -0.05 0.00 -0.31 0.04 25 1 0.03 -0.09 0.06 0.10 -0.04 0.11 -0.09 0.10 -0.11 26 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 27 6 -0.02 0.03 -0.04 0.00 0.00 -0.01 -0.09 0.02 -0.02 28 1 0.15 -0.08 0.17 0.01 -0.01 0.00 0.36 0.01 0.16 29 1 0.16 -0.08 0.07 0.00 0.00 0.01 0.27 -0.22 0.10 30 1 0.06 -0.10 -0.08 -0.01 0.01 0.00 0.33 -0.06 -0.11 31 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.04 -0.03 -0.03 32 1 0.01 0.02 0.02 0.03 0.13 0.09 0.01 0.15 0.12 33 1 0.01 0.02 0.04 0.07 0.08 0.16 0.15 0.08 0.14 34 1 0.01 0.03 0.00 0.07 0.13 0.00 0.16 0.11 0.03 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.13 -0.01 0.03 -0.13 0.04 -0.06 0.09 -0.01 -0.05 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 41 1 0.01 -0.02 -0.01 -0.01 0.04 0.02 -0.01 0.02 0.01 42 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 43 1 -0.02 0.03 0.02 0.05 -0.06 -0.05 0.01 -0.01 -0.01 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1414.7926 1417.9669 1422.4271 Red. masses -- 1.3511 1.3904 1.3661 Frc consts -- 1.5934 1.6471 1.6285 IR Inten -- 29.6399 0.6927 17.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.01 0.03 -0.01 0.02 2 6 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.01 3 1 -0.11 0.02 -0.03 0.02 -0.01 0.01 0.06 -0.02 0.03 4 1 0.03 0.01 0.03 0.03 0.00 -0.01 0.13 0.02 0.01 5 6 -0.04 0.01 -0.02 -0.02 -0.03 -0.01 0.02 0.03 0.01 6 1 0.21 -0.20 0.10 0.05 0.13 0.00 -0.03 -0.17 0.01 7 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.09 -0.01 0.00 8 1 0.05 0.18 0.03 0.01 0.03 0.00 0.44 0.07 -0.08 9 6 0.00 0.01 0.01 0.05 0.00 -0.02 0.08 0.00 0.00 10 1 -0.03 -0.06 0.01 -0.28 -0.02 0.00 -0.41 -0.08 0.03 11 6 0.04 0.01 -0.01 -0.09 0.00 0.02 -0.06 0.04 0.01 12 6 -0.06 -0.02 0.02 0.07 0.01 -0.02 0.01 -0.01 0.00 13 1 0.26 0.06 -0.07 -0.23 0.00 0.06 0.04 0.04 -0.01 14 6 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 15 1 0.09 -0.05 0.01 -0.08 0.06 -0.01 0.01 -0.01 0.00 16 6 0.00 -0.09 0.00 0.00 0.04 0.00 0.01 0.00 0.00 17 1 -0.06 0.35 -0.06 0.03 -0.16 0.03 0.00 0.01 0.00 18 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 19 1 0.05 0.16 -0.22 -0.01 -0.07 0.08 0.03 0.02 -0.03 20 1 -0.03 -0.07 0.08 0.01 0.04 -0.05 0.01 0.00 -0.03 21 6 0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 22 1 -0.21 0.00 0.08 0.03 0.00 -0.03 -0.10 0.00 0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 24 1 -0.16 -0.11 0.03 0.41 -0.08 -0.02 0.32 -0.38 0.03 25 1 -0.11 0.04 -0.07 -0.05 -0.02 -0.02 -0.17 0.11 -0.15 26 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.00 0.01 0.00 -0.07 0.02 0.00 0.07 -0.01 -0.01 28 1 0.01 -0.01 0.03 0.30 0.02 0.12 -0.21 -0.08 -0.02 29 1 0.01 -0.01 -0.02 0.21 -0.18 0.03 -0.16 0.16 -0.05 30 1 0.00 -0.05 -0.01 0.27 -0.09 -0.09 -0.27 -0.03 0.04 31 6 0.06 0.06 0.05 0.05 0.06 0.03 -0.02 -0.02 -0.01 32 1 -0.02 -0.27 -0.18 -0.03 -0.24 -0.10 0.01 0.08 0.00 33 1 -0.24 -0.13 -0.26 -0.19 -0.11 -0.23 0.07 0.02 0.06 34 1 -0.26 -0.23 -0.05 -0.18 -0.24 -0.03 0.05 0.08 0.01 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.15 0.00 -0.07 -0.19 0.01 0.03 -0.06 0.00 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 41 1 -0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 42 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 44 17 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 -- 1433.5501 1440.3638 1470.6726 Red. masses -- 1.2610 1.4609 1.1079 Frc consts -- 1.5268 1.7857 1.4118 IR Inten -- 8.9611 22.5654 5.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.08 -0.11 -0.02 0.03 0.00 0.01 2 6 -0.01 0.02 0.00 0.11 0.03 0.01 0.00 -0.08 -0.03 3 1 0.10 -0.08 0.07 -0.38 -0.04 -0.16 0.01 0.64 -0.20 4 1 -0.01 -0.05 -0.11 -0.22 0.05 0.07 -0.22 0.32 0.55 5 6 0.00 -0.08 -0.01 -0.03 -0.04 -0.02 0.00 -0.01 0.00 6 1 -0.06 0.59 -0.09 0.06 0.12 0.00 -0.03 0.08 -0.02 7 6 -0.03 0.07 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.22 -0.48 -0.14 -0.01 -0.06 -0.02 0.02 -0.03 -0.01 9 6 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.12 0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.01 0.05 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.09 0.01 -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 -0.01 0.00 0.03 -0.06 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 0.01 -0.01 0.00 -0.01 0.02 0.04 -0.01 0.02 20 1 0.00 0.00 -0.01 0.02 0.04 -0.05 0.01 -0.04 -0.03 21 6 0.00 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 22 1 -0.03 0.00 0.01 0.28 -0.08 0.00 -0.04 0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 24 1 -0.06 -0.01 0.00 0.07 -0.39 0.04 0.00 0.00 0.00 25 1 -0.14 -0.07 -0.06 0.41 0.52 -0.02 -0.08 -0.01 -0.06 26 8 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.04 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.16 -0.01 -0.11 -0.01 0.02 -0.04 -0.01 0.00 0.00 29 1 -0.08 0.10 0.09 -0.01 0.01 0.00 0.00 0.00 0.02 30 1 -0.15 0.18 0.07 -0.02 0.04 0.02 0.01 0.02 0.00 31 6 0.03 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 32 1 -0.02 -0.15 0.06 0.00 -0.01 -0.02 0.01 0.08 0.08 33 1 -0.10 -0.05 -0.16 0.00 0.01 0.00 0.08 -0.03 -0.11 34 1 -0.03 -0.23 0.00 -0.02 0.00 0.00 0.08 -0.13 0.04 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.01 0.00 0.00 0.00 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1482.8766 1484.8411 1486.0839 Red. masses -- 1.0496 1.0932 1.0976 Frc consts -- 1.3599 1.4200 1.4282 IR Inten -- 7.3846 16.3842 21.4032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 -0.11 0.03 -0.01 -0.01 0.00 -0.02 -0.05 0.01 4 1 0.01 -0.07 -0.10 0.00 -0.01 -0.01 0.01 -0.02 -0.04 5 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 -0.02 0.06 0.00 0.00 0.00 0.02 -0.01 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.68 0.04 0.01 -0.15 -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 0.00 0.00 0.01 -0.01 0.02 0.00 0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.01 -0.09 0.02 -0.01 0.06 0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 19 1 -0.05 0.01 -0.02 0.12 -0.06 0.07 0.60 -0.15 0.21 20 1 -0.01 0.04 0.03 0.03 -0.10 -0.08 0.10 -0.55 -0.28 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -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 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 25 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.05 0.07 0.01 -0.01 0.02 -0.01 0.01 -0.01 29 1 -0.04 0.03 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.02 30 1 0.01 -0.08 -0.03 -0.01 -0.03 -0.01 0.01 0.03 0.00 31 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.08 0.47 -0.10 0.00 0.00 0.00 0.01 0.04 -0.05 33 1 0.56 -0.11 -0.38 0.00 0.00 0.00 0.05 0.00 -0.01 34 1 0.00 -0.47 0.06 0.00 0.00 0.00 -0.04 -0.02 -0.01 35 17 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 -0.17 0.17 -0.62 0.03 -0.04 0.14 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 40 1 -0.01 0.01 -0.01 -0.03 -0.10 -0.05 0.09 -0.16 0.07 41 1 0.00 0.00 -0.01 0.06 -0.07 -0.07 -0.01 -0.10 0.06 42 1 0.00 0.01 0.01 0.02 -0.05 -0.07 0.07 -0.11 -0.19 43 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1487.8967 1488.8617 1492.3425 Red. masses -- 1.0629 1.0910 1.0428 Frc consts -- 1.3864 1.4249 1.3683 IR Inten -- 4.8084 2.4306 16.3276 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 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 0.01 -0.03 8 1 0.04 0.14 0.02 0.00 0.01 0.00 -0.11 0.01 -0.01 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.04 -0.01 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 -0.01 0.01 0.00 0.00 0.00 13 1 0.01 0.04 0.00 0.00 0.11 0.01 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 0.00 0.00 -0.01 0.02 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 0.04 -0.06 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.01 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.02 0.01 -0.07 -0.03 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 -0.01 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 0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 25 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.04 28 1 -0.21 0.16 -0.34 -0.01 0.01 -0.02 -0.34 -0.40 0.38 29 1 0.27 -0.10 0.44 0.01 -0.01 0.02 -0.19 0.32 0.49 30 1 0.21 0.62 0.12 0.01 0.03 0.01 0.39 -0.09 -0.12 31 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.08 -0.14 0.00 0.01 -0.02 -0.01 -0.05 0.02 33 1 0.10 0.01 0.01 0.01 0.00 0.00 -0.05 0.00 0.02 34 1 -0.11 0.00 -0.03 -0.01 0.00 0.00 0.01 0.03 0.00 35 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 -0.03 -0.02 0.03 -0.10 0.00 0.00 0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.00 0.00 40 1 -0.02 -0.02 -0.03 0.26 0.46 0.38 0.00 0.00 0.00 41 1 0.02 0.00 -0.03 -0.39 0.12 0.54 0.00 0.00 0.00 42 1 0.01 0.00 0.00 -0.20 0.07 0.17 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 0.00 0.00 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1495.1379 1496.5592 1513.3920 Red. masses -- 1.0597 1.0718 1.0385 Frc consts -- 1.3957 1.4143 1.4014 IR Inten -- 7.8033 20.1068 18.3284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 -0.08 0.00 0.01 0.02 0.00 0.00 0.00 0.00 4 1 0.07 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.15 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.07 0.01 0.00 -0.01 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 -0.02 -0.01 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 -0.02 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 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 19 1 0.01 0.00 0.00 -0.16 0.05 -0.07 -0.15 0.01 -0.01 20 1 0.00 -0.01 0.00 -0.03 0.15 0.07 -0.02 0.12 0.07 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 0.00 -0.01 0.00 0.00 0.01 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.02 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 0.04 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.06 -0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.03 0.11 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 31 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 -0.10 0.62 0.00 0.01 -0.06 0.00 0.00 0.00 33 1 -0.22 -0.12 -0.24 0.02 0.01 0.02 0.00 0.00 0.00 34 1 0.56 -0.21 0.19 -0.05 0.02 -0.02 0.00 0.00 0.00 35 17 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 0.01 0.00 0.01 0.00 0.00 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 39 6 0.00 0.01 0.00 0.01 0.07 0.00 -0.04 0.01 -0.01 40 1 0.02 -0.01 0.02 0.14 -0.09 0.13 0.33 -0.43 0.30 41 1 -0.01 -0.06 0.03 -0.01 -0.61 0.26 -0.18 0.29 0.15 42 1 -0.02 -0.04 -0.05 -0.28 -0.39 -0.45 0.59 -0.03 -0.26 43 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 -0.09 -0.06 44 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3033.7962 3051.5943 3057.4558 Red. masses -- 1.0844 1.0835 1.0361 Frc consts -- 5.8803 5.9447 5.7065 IR Inten -- 26.3275 37.7196 20.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.03 -0.12 0.01 -0.01 -0.03 0.02 -0.01 -0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 5 6 0.03 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.36 0.09 0.89 -0.07 0.01 0.18 0.00 0.00 -0.01 7 6 0.00 0.00 0.02 -0.01 0.02 -0.08 0.00 0.00 0.00 8 1 -0.03 0.04 -0.18 0.17 -0.20 0.92 -0.01 0.01 -0.04 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 0.00 -0.08 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 0.01 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 0.00 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 0.01 0.00 0.00 0.00 25 1 -0.01 0.01 0.01 0.04 -0.04 -0.08 -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 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.02 -0.02 0.03 -0.12 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 32 1 0.04 -0.01 0.00 0.03 -0.01 0.00 0.50 -0.12 0.00 33 1 -0.01 0.03 -0.01 -0.01 0.03 -0.02 -0.07 0.49 -0.25 34 1 0.02 0.00 -0.06 -0.01 0.00 0.02 -0.22 0.04 0.61 35 17 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 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3063.4900 3064.8840 3070.8250 Red. masses -- 1.0387 1.0818 1.0667 Frc consts -- 5.7436 5.9874 5.9265 IR Inten -- 24.0861 10.0818 12.8961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.04 -0.04 3 1 0.00 0.00 0.00 -0.04 0.03 0.11 -0.31 0.19 0.77 4 1 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 0.33 -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 0.01 -0.01 0.00 0.02 -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 -0.01 0.07 -0.01 0.01 -0.03 0.00 0.01 -0.02 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 0.00 0.01 -0.08 0.00 0.00 0.02 11 6 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 -0.01 13 1 -0.02 0.00 -0.06 -0.10 0.00 -0.35 0.02 0.00 0.09 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 -0.01 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 0.00 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 -0.01 -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 0.01 0.01 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 0.02 0.02 0.16 0.09 0.12 0.87 -0.01 -0.02 -0.13 25 1 0.02 -0.01 -0.03 0.06 -0.05 -0.10 0.11 -0.08 -0.18 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.05 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.09 -0.34 -0.26 -0.02 0.07 0.05 0.00 -0.01 0.00 29 1 0.32 0.42 -0.14 -0.06 -0.08 0.03 0.00 0.01 0.00 30 1 0.11 -0.17 0.65 -0.02 0.03 -0.12 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 0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 33 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 34 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 35 17 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 0.01 0.07 0.03 0.00 -0.02 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 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 -- 3074.4781 3078.0962 3088.4825 Red. masses -- 1.0299 1.0717 1.0843 Frc consts -- 5.7360 5.9828 6.0939 IR Inten -- 30.2559 10.7062 31.1429 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 0.04 -0.03 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 3 1 -0.01 0.00 0.02 0.02 -0.01 -0.05 -0.06 0.04 0.17 4 1 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.15 -0.11 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 -0.01 -0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.09 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 0.00 0.00 0.00 -0.07 0.00 0.00 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.02 0.02 -0.06 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.22 0.00 0.84 0.01 0.00 0.03 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 0.02 0.02 -0.03 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 0.00 0.01 -0.01 0.00 -0.01 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 0.03 0.02 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 -0.06 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 0.04 0.05 0.37 0.01 0.02 0.12 25 1 0.00 0.00 0.00 0.03 -0.03 -0.05 -0.45 0.36 0.75 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 -0.01 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 0.00 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 0.01 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 17 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 -0.02 -0.27 -0.10 0.00 -0.01 -0.01 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.42 -0.11 0.35 -0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.40 0.09 0.26 0.01 0.00 0.01 0.00 0.00 0.00 42 1 -0.14 0.51 -0.41 0.00 0.01 -0.01 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 17 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 -- 3102.8052 3123.1457 3134.9597 Red. masses -- 1.0597 1.0863 1.1021 Frc consts -- 6.0111 6.2431 6.3815 IR Inten -- 1.5998 12.4106 12.9920 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 -0.02 0.03 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.17 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.31 -0.22 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 -0.02 0.01 0.04 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.02 0.08 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.07 -0.07 0.98 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 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 -0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.55 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.69 0.05 0.27 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 0.03 0.03 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 0.00 0.02 0.02 0.11 0.00 0.00 0.00 25 1 -0.03 0.02 0.04 -0.01 0.01 0.02 0.02 -0.02 -0.03 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 -0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.05 -0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.51 0.24 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.05 0.62 35 17 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 -0.02 -0.01 0.00 0.00 0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 -0.01 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 17 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 -- 3141.2654 3141.2908 3142.8643 Red. masses -- 1.1025 1.1001 1.0892 Frc consts -- 6.4096 6.3957 6.3390 IR Inten -- 11.1939 58.9906 1.5526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 -0.02 0.02 -0.01 -0.04 0.06 0.00 0.00 0.00 3 1 0.05 -0.03 -0.12 0.13 -0.09 -0.32 0.00 0.00 0.01 4 1 -0.02 0.23 -0.16 -0.06 0.61 -0.43 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.01 0.00 -0.03 0.03 -0.01 -0.08 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.07 -0.01 0.01 -0.03 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 0.02 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 0.00 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 0.01 0.01 -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 0.01 0.00 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.18 -0.12 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.01 -0.09 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.05 22 1 0.00 0.00 0.00 0.01 0.03 0.02 0.24 0.65 0.63 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 -0.01 25 1 0.01 -0.01 -0.01 0.03 -0.03 -0.05 -0.05 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 0.03 0.05 -0.07 -0.01 -0.02 0.02 0.00 0.00 0.00 28 1 -0.02 0.09 0.05 0.01 -0.03 -0.02 0.00 0.00 0.00 29 1 -0.42 -0.53 0.16 0.15 0.20 -0.06 -0.01 -0.01 0.00 30 1 0.11 -0.15 0.58 -0.04 0.05 -0.21 0.00 0.00 0.01 31 6 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 32 1 0.08 -0.02 0.00 0.19 -0.04 0.01 0.00 0.00 0.00 33 1 -0.01 0.06 -0.03 -0.03 0.17 -0.08 0.00 0.00 0.00 34 1 0.04 -0.01 -0.11 0.10 -0.02 -0.29 0.00 0.00 0.00 35 17 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 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 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 -- 3146.7438 3163.1746 3164.5821 Red. masses -- 1.1032 1.1056 1.1014 Frc consts -- 6.4364 6.5175 6.4988 IR Inten -- 31.5992 3.6089 21.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.01 -0.09 0.06 0.00 -0.01 0.01 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 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 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 -0.02 -0.01 -0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.04 0.47 0.31 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.46 0.03 0.17 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.07 0.20 0.20 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 -0.01 0.01 0.02 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 -0.07 -0.06 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.69 0.52 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.27 -0.10 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.08 0.25 31 6 -0.07 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.78 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.06 -0.50 0.25 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 35 17 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 -0.01 0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.32 -0.07 0.25 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.10 0.03 0.05 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.09 -0.31 0.25 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 17 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 -- 3166.0057 3168.1293 3172.8756 Red. masses -- 1.1067 1.0860 1.0960 Frc consts -- 6.5361 6.4223 6.5008 IR Inten -- 13.3837 9.4589 0.8372 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 0.01 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 0.01 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 -0.01 -0.01 -0.01 -0.08 -0.04 13 1 0.00 0.00 0.00 0.02 0.00 0.09 0.07 -0.01 0.26 14 6 0.00 0.00 0.00 0.05 0.04 -0.05 -0.01 -0.01 0.01 15 1 -0.05 -0.04 0.06 -0.59 -0.42 0.65 0.11 0.08 -0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.01 18 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.35 0.24 0.00 -0.03 -0.02 0.00 0.00 0.00 20 1 0.33 0.02 0.12 -0.04 0.00 -0.01 0.01 0.00 0.00 21 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 0.13 0.13 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 0.01 0.00 0.00 0.04 25 1 -0.01 0.01 0.01 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 0.01 0.01 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 17 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 0.01 0.15 0.05 0.05 0.89 0.29 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 -0.04 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.43 0.10 -0.34 -0.03 -0.01 0.02 0.00 0.00 0.00 41 1 -0.11 -0.03 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 42 1 -0.12 0.42 -0.34 0.01 -0.04 0.03 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 17 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 -- 3185.7249 3252.4997 3846.4075 Red. masses -- 1.1080 1.0921 1.0670 Frc consts -- 6.6254 6.8069 9.3006 IR Inten -- 7.6544 1.1860 151.2485 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 0.01 0.00 0.02 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 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.02 -0.08 0.00 0.00 0.00 17 1 0.02 0.00 0.03 0.43 0.18 0.88 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 -0.01 -0.01 0.00 0.04 0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.04 0.00 0.02 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 17 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 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 39 6 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.33 0.09 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.71 0.15 0.45 -0.03 -0.01 -0.02 0.01 0.00 0.01 42 1 0.04 -0.19 0.15 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.79 0.21 0.58 44 17 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 17 and mass 34.96885 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 35 and mass 78.91834 Atom 38 has atomic number 8 and mass 15.99491 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 17 and mass 34.96885 Molecular mass: 389.02859 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6776.13295******************** X 0.99936 -0.01647 -0.03162 Y 0.01669 0.99984 0.00672 Z 0.03151 -0.00724 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01278 0.00860 0.00651 Rotational constants (GHZ): 0.26634 0.17914 0.13561 1 imaginary frequencies ignored. Zero-point vibrational energy 986164.7 (Joules/Mol) 235.69902 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.71 54.38 84.32 98.27 115.02 (Kelvin) 123.33 161.76 198.99 222.08 241.56 249.08 256.04 274.07 300.84 309.81 333.34 351.19 364.69 397.28 403.64 427.95 448.15 483.70 534.36 541.85 579.84 597.42 646.14 680.50 715.32 749.28 755.81 784.71 810.64 870.26 880.15 930.70 1041.74 1154.29 1181.55 1216.64 1238.33 1280.14 1301.16 1341.38 1345.66 1365.24 1411.35 1433.23 1453.90 1475.57 1500.93 1514.46 1553.69 1575.66 1587.06 1602.39 1604.89 1625.03 1649.68 1661.28 1670.68 1680.22 1682.23 1696.07 1713.13 1723.34 1762.69 1780.11 1804.03 1810.61 1824.57 1841.93 1874.07 1890.87 1908.57 1931.76 1956.38 1968.59 1981.87 1987.03 1989.97 2008.61 2016.44 2026.35 2034.33 2035.57 2040.14 2046.55 2062.56 2072.36 2115.97 2133.53 2136.35 2138.14 2140.75 2142.14 2147.15 2151.17 2153.21 2177.43 4364.95 4390.56 4398.99 4407.67 4409.68 4418.23 4423.48 4428.69 4443.63 4464.24 4493.50 4510.50 4519.57 4519.61 4521.88 4527.46 4551.10 4553.12 4555.17 4558.23 4565.05 4583.54 4679.62 5534.12 Zero-point correction= 0.375610 (Hartree/Particle) Thermal correction to Energy= 0.397061 Thermal correction to Enthalpy= 0.398005 Thermal correction to Gibbs Free Energy= 0.324687 Sum of electronic and zero-point Energies= -4267.730023 Sum of electronic and thermal Energies= -4267.708572 Sum of electronic and thermal Enthalpies= -4267.707628 Sum of electronic and thermal Free Energies= -4267.780946 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 249.159 80.838 154.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.767 Rotational 0.889 2.981 35.162 Vibrational 247.382 74.876 75.382 Vibration 1 0.594 1.983 5.760 Vibration 2 0.594 1.982 5.371 Vibration 3 0.596 1.974 4.504 Vibration 4 0.598 1.969 4.202 Vibration 5 0.600 1.963 3.892 Vibration 6 0.601 1.959 3.756 Vibration 7 0.607 1.939 3.227 Vibration 8 0.614 1.915 2.827 Vibration 9 0.620 1.898 2.618 Vibration 10 0.625 1.882 2.459 Vibration 11 0.627 1.876 2.401 Vibration 12 0.628 1.869 2.350 Vibration 13 0.634 1.853 2.223 Vibration 14 0.642 1.827 2.052 Vibration 15 0.645 1.818 1.998 Vibration 16 0.653 1.793 1.866 Vibration 17 0.659 1.773 1.773 Vibration 18 0.665 1.757 1.706 Vibration 19 0.678 1.718 1.558 Vibration 20 0.680 1.710 1.530 Vibration 21 0.691 1.678 1.431 Vibration 22 0.700 1.652 1.354 Vibration 23 0.717 1.603 1.230 Vibration 24 0.743 1.531 1.074 Vibration 25 0.747 1.520 1.053 Vibration 26 0.768 1.464 0.952 Vibration 27 0.779 1.437 0.908 Vibration 28 0.808 1.363 0.799 Vibration 29 0.830 1.310 0.729 Vibration 30 0.853 1.256 0.665 Vibration 31 0.876 1.204 0.608 Vibration 32 0.880 1.194 0.598 Vibration 33 0.901 1.150 0.554 Vibration 34 0.919 1.110 0.517 Vibration 35 0.963 1.021 0.441 Vibration 36 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.451558-149 -149.345286 -343.880229 Total V=0 0.264906D+24 23.423092 53.933662 Vib (Bot) 0.138762-164 -164.857731 -379.598953 Vib (Bot) 1 0.666295D+01 0.823666 1.896562 Vib (Bot) 2 0.547531D+01 0.738408 1.700248 Vib (Bot) 3 0.352421D+01 0.547062 1.259658 Vib (Bot) 4 0.302035D+01 0.480057 1.105372 Vib (Bot) 5 0.257609D+01 0.410961 0.946272 Vib (Bot) 6 0.240044D+01 0.380291 0.875652 Vib (Bot) 7 0.182076D+01 0.260252 0.599253 Vib (Bot) 8 0.147085D+01 0.167568 0.385840 Vib (Bot) 9 0.131201D+01 0.117938 0.271563 Vib (Bot) 10 0.120114D+01 0.079593 0.183270 Vib (Bot) 11 0.116287D+01 0.065530 0.150889 Vib (Bot) 12 0.112946D+01 0.052869 0.121736 Vib (Bot) 13 0.105050D+01 0.021395 0.049264 Vib (Bot) 14 0.950224D+00 -0.022174 -0.051058 Vib (Bot) 15 0.920393D+00 -0.036027 -0.082955 Vib (Bot) 16 0.849505D+00 -0.070834 -0.163102 Vib (Bot) 17 0.801819D+00 -0.095924 -0.220872 Vib (Bot) 18 0.768709D+00 -0.114238 -0.263042 Vib (Bot) 19 0.697696D+00 -0.156334 -0.359971 Vib (Bot) 20 0.685129D+00 -0.164228 -0.378148 Vib (Bot) 21 0.640290D+00 -0.193623 -0.445834 Vib (Bot) 22 0.606553D+00 -0.217131 -0.499964 Vib (Bot) 23 0.553653D+00 -0.256762 -0.591216 Vib (Bot) 24 0.489734D+00 -0.310040 -0.713893 Vib (Bot) 25 0.481228D+00 -0.317649 -0.731414 Vib (Bot) 26 0.441285D+00 -0.355281 -0.818064 Vib (Bot) 27 0.424416D+00 -0.372208 -0.857041 Vib (Bot) 28 0.382138D+00 -0.417780 -0.961974 Vib (Bot) 29 0.355735D+00 -0.448874 -1.033570 Vib (Bot) 30 0.331405D+00 -0.479642 -1.104415 Vib (Bot) 31 0.309729D+00 -0.509018 -1.172058 Vib (Bot) 32 0.305774D+00 -0.514600 -1.184910 Vib (Bot) 33 0.289004D+00 -0.539097 -1.241316 Vib (Bot) 34 0.274933D+00 -0.560773 -1.291227 Vib (Bot) 35 0.245632D+00 -0.609715 -1.403922 Vib (Bot) 36 0.241141D+00 -0.617728 -1.422372 Vib (V=0) 0.814042D+08 7.910647 18.214938 Vib (V=0) 1 0.718168D+01 0.856226 1.971534 Vib (V=0) 2 0.599809D+01 0.778013 1.791441 Vib (V=0) 3 0.405951D+01 0.608473 1.401062 Vib (V=0) 4 0.356145D+01 0.551627 1.270169 Vib (V=0) 5 0.312416D+01 0.494734 1.139166 Vib (V=0) 6 0.295196D+01 0.470111 1.082470 Vib (V=0) 7 0.238816D+01 0.378064 0.870524 Vib (V=0) 8 0.205351D+01 0.312497 0.719551 Vib (V=0) 9 0.190406D+01 0.279680 0.643988 Vib (V=0) 10 0.180105D+01 0.255526 0.588370 Vib (V=0) 11 0.176580D+01 0.246943 0.568606 Vib (V=0) 12 0.173518D+01 0.239345 0.551111 Vib (V=0) 13 0.166342D+01 0.221002 0.508876 Vib (V=0) 14 0.157374D+01 0.196934 0.453457 Vib (V=0) 15 0.154744D+01 0.189613 0.436600 Vib (V=0) 16 0.148573D+01 0.171939 0.395905 Vib (V=0) 17 0.144494D+01 0.159850 0.368069 Vib (V=0) 18 0.141701D+01 0.151374 0.348552 Vib (V=0) 19 0.135836D+01 0.133015 0.306277 Vib (V=0) 20 0.134818D+01 0.129746 0.298752 Vib (V=0) 21 0.131239D+01 0.118062 0.271847 Vib (V=0) 22 0.128607D+01 0.109265 0.251591 Vib (V=0) 23 0.124601D+01 0.095522 0.219947 Vib (V=0) 24 0.119989D+01 0.079140 0.182226 Vib (V=0) 25 0.119396D+01 0.076990 0.177276 Vib (V=0) 26 0.116688D+01 0.067027 0.154336 Vib (V=0) 27 0.115584D+01 0.062899 0.144829 Vib (V=0) 28 0.112931D+01 0.052813 0.121606 Vib (V=0) 29 0.111363D+01 0.046743 0.107629 Vib (V=0) 30 0.109986D+01 0.041336 0.095181 Vib (V=0) 31 0.108816D+01 0.036693 0.084488 Vib (V=0) 32 0.108609D+01 0.035864 0.082581 Vib (V=0) 33 0.107751D+01 0.032423 0.074657 Vib (V=0) 34 0.107060D+01 0.029629 0.068222 Vib (V=0) 35 0.105708D+01 0.024107 0.055508 Vib (V=0) 36 0.105511D+01 0.023298 0.053647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301597D+09 8.479427 19.524603 Rotational 0.107899D+08 7.033017 16.194121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000176 -0.000000247 -0.000000344 2 6 0.000000153 -0.000000343 -0.000000786 3 1 0.000000785 -0.000000151 -0.000000661 4 1 0.000000160 -0.000000358 -0.000000413 5 6 0.000000566 -0.000001049 -0.000001987 6 1 -0.000000126 -0.000000554 -0.000001133 7 6 0.000000066 -0.000000957 -0.000002377 8 1 -0.000000751 -0.000000406 -0.000000651 9 6 -0.000000389 -0.000001090 -0.000003551 10 1 0.000000257 -0.000000396 0.000002263 11 6 -0.000000420 0.000000125 0.000000623 12 6 -0.000000522 0.000000626 0.000000656 13 1 0.000000173 0.000000105 0.000000441 14 6 -0.000000752 0.000001151 0.000001719 15 1 0.000000124 0.000000532 0.000000909 16 6 0.000000800 0.000000385 0.000001292 17 1 0.000000528 0.000000414 0.000000530 18 6 -0.000000052 0.000000864 0.000001611 19 1 0.000000424 0.000000353 0.000000561 20 1 0.000000181 0.000000343 0.000000767 21 6 -0.000000859 0.000000332 0.000000756 22 1 -0.000000550 0.000000159 0.000000358 23 8 0.000000070 0.000000047 -0.000000202 24 1 -0.000000727 -0.000000168 -0.000000482 25 1 -0.000000814 -0.000000159 -0.000000202 26 8 0.000000462 -0.000001113 -0.000002730 27 6 0.000000511 -0.000002372 -0.000004486 28 1 -0.000000306 0.000001019 0.000000125 29 1 -0.000001759 -0.000001725 -0.000000831 30 1 -0.000000043 -0.000000793 -0.000001872 31 6 0.000001525 -0.000000996 -0.000003493 32 1 0.000000397 -0.000000530 -0.000001530 33 1 0.000000648 -0.000000484 -0.000001191 34 1 0.000000834 -0.000000288 -0.000000747 35 17 -0.000001060 0.000000184 0.000001282 36 1 -0.000000444 -0.000000287 0.000000272 37 35 -0.000003960 0.000002135 0.000006442 38 8 -0.000001310 0.000003249 0.000002636 39 6 0.000003644 0.000002019 0.000001981 40 1 0.000001623 0.000000786 0.000001100 41 1 -0.000000813 0.000000201 -0.000000880 42 1 0.000001745 -0.000001278 0.000002653 43 1 0.000002702 0.000001853 0.000003078 44 17 -0.000002895 -0.000001138 -0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006442 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05173 0.00017 0.00034 0.00070 0.00105 Eigenvalues --- 0.00157 0.00182 0.00218 0.00237 0.00268 Eigenvalues --- 0.00365 0.00434 0.00492 0.00557 0.00600 Eigenvalues --- 0.00839 0.01134 0.01174 0.01318 0.01528 Eigenvalues --- 0.01777 0.01801 0.01953 0.02234 0.02384 Eigenvalues --- 0.02524 0.02714 0.02863 0.03070 0.03495 Eigenvalues --- 0.03766 0.04097 0.04287 0.04396 0.04695 Eigenvalues --- 0.04936 0.05038 0.05114 0.05264 0.05363 Eigenvalues --- 0.05506 0.05565 0.05715 0.05915 0.06028 Eigenvalues --- 0.06176 0.06268 0.06401 0.06515 0.06769 Eigenvalues --- 0.07429 0.07801 0.07981 0.08851 0.09082 Eigenvalues --- 0.09597 0.09927 0.10223 0.10503 0.10631 Eigenvalues --- 0.11222 0.11313 0.11845 0.12226 0.13126 Eigenvalues --- 0.13347 0.13501 0.13895 0.14787 0.15343 Eigenvalues --- 0.15618 0.15780 0.16936 0.17202 0.18022 Eigenvalues --- 0.18765 0.18837 0.19519 0.19836 0.22570 Eigenvalues --- 0.24033 0.25826 0.27875 0.29073 0.30035 Eigenvalues --- 0.31798 0.33633 0.36739 0.38365 0.40650 Eigenvalues --- 0.42756 0.45300 0.47235 0.51785 0.52967 Eigenvalues --- 0.54244 0.57468 0.61995 0.64053 0.64440 Eigenvalues --- 0.65687 0.69059 0.70185 0.72711 0.74279 Eigenvalues --- 0.74699 0.75015 0.78070 0.78827 0.80173 Eigenvalues --- 0.80465 0.81670 0.83584 0.84350 0.86064 Eigenvalues --- 0.86239 0.86973 0.87455 0.88132 0.88926 Eigenvalues --- 0.90836 0.91751 0.93848 0.95792 0.97819 Eigenvalues --- 1.13416 Eigenvalue 1 is -5.17D-02 should be greater than 0.000000 Eigenvector: X16 Z16 X38 X23 Z38 1 0.69264 -0.32628 -0.27048 -0.21451 0.20156 X43 Y15 Y40 Z40 Y20 1 -0.19130 0.18109 0.15517 0.13330 -0.11634 Angle between quadratic step and forces= 88.36 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000001 -0.000018 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.96322 0.00000 0.00000 -0.00003 -0.00003 0.96319 Y1 2.27036 0.00000 0.00000 -0.00001 0.00000 2.27035 Z1 -1.23833 0.00000 0.00000 -0.00006 -0.00008 -1.23841 X2 2.47816 0.00000 0.00000 -0.00004 -0.00004 2.47811 Y2 4.41451 0.00000 0.00000 0.00000 0.00000 4.41451 Z2 -0.11142 0.00000 0.00000 -0.00006 -0.00006 -0.11149 X3 1.72410 0.00000 0.00000 -0.00006 -0.00007 1.72403 Y3 4.88534 0.00000 0.00000 0.00001 0.00001 4.88535 Z3 1.75171 0.00000 0.00000 -0.00007 -0.00008 1.75163 X4 2.30611 0.00000 0.00000 -0.00003 -0.00003 2.30609 Y4 6.08789 0.00000 0.00000 -0.00001 -0.00001 6.08788 Z4 -1.29746 0.00000 0.00000 -0.00007 -0.00008 -1.29753 X5 5.28532 0.00000 0.00000 -0.00004 -0.00005 5.28527 Y5 3.73520 0.00000 0.00000 0.00000 0.00001 3.73521 Z5 0.08753 0.00000 0.00000 -0.00003 -0.00002 0.08752 X6 6.04741 0.00000 0.00000 -0.00003 -0.00003 6.04738 Y6 3.56355 0.00000 0.00000 -0.00005 -0.00005 3.56351 Z6 -1.82937 0.00000 0.00000 -0.00002 0.00000 -1.82937 X7 6.03624 0.00000 0.00000 -0.00003 -0.00003 6.03621 Y7 -0.81074 0.00000 0.00000 0.00000 0.00001 -0.81074 Z7 -0.09733 0.00000 0.00000 0.00009 0.00011 -0.09722 X8 5.69122 0.00000 0.00000 0.00001 0.00002 5.69124 Y8 -0.41740 0.00000 0.00000 -0.00004 -0.00003 -0.41744 Z8 -2.09821 0.00000 0.00000 0.00008 0.00009 -2.09812 X9 4.07824 0.00000 0.00000 -0.00004 -0.00005 4.07819 Y9 -2.75476 0.00000 0.00000 0.00002 0.00003 -2.75474 Z9 0.82810 0.00000 0.00000 0.00009 0.00010 0.82819 X10 4.21586 0.00000 0.00000 -0.00012 -0.00013 4.21573 Y10 -2.87130 0.00000 0.00000 0.00009 0.00010 -2.87120 Z10 2.87781 0.00000 0.00000 0.00011 0.00011 2.87792 X11 1.34681 0.00000 0.00000 -0.00002 -0.00002 1.34679 Y11 -2.18465 0.00000 0.00000 -0.00001 -0.00001 -2.18465 Z11 0.04316 0.00000 0.00000 -0.00002 -0.00003 0.04313 X12 -0.60965 0.00000 0.00000 -0.00006 -0.00007 -0.60972 Y12 -3.69471 0.00000 0.00000 -0.00002 -0.00001 -3.69473 Z12 1.50935 0.00000 0.00000 -0.00008 -0.00010 1.50925 X13 -0.09913 0.00000 0.00000 -0.00012 -0.00013 -0.09926 Y13 -3.70766 0.00000 0.00000 -0.00004 -0.00004 -3.70770 Z13 3.50986 0.00000 0.00000 -0.00006 -0.00008 3.50978 X14 -3.20206 0.00000 0.00000 -0.00006 -0.00006 -3.20213 Y14 -2.43494 0.00000 0.00000 -0.00001 -0.00001 -2.43495 Z14 1.31766 0.00000 0.00000 -0.00013 -0.00017 1.31749 X15 -4.42470 0.00000 0.00000 -0.00010 -0.00012 -4.42481 Y15 -3.31238 0.00000 0.00000 -0.00001 -0.00001 -3.31239 Z15 2.70873 0.00000 0.00000 -0.00017 -0.00022 2.70851 X16 -3.03598 0.00000 0.00000 -0.00005 -0.00006 -3.03604 Y16 0.33627 0.00000 0.00000 -0.00002 -0.00002 0.33625 Z16 1.94607 0.00000 0.00000 -0.00011 -0.00014 1.94593 X17 -2.13838 0.00000 0.00000 -0.00003 -0.00006 -2.13843 Y17 0.69080 0.00000 0.00000 -0.00003 -0.00004 0.69077 Z17 3.74147 0.00000 0.00000 -0.00011 -0.00014 3.74132 X18 -3.56690 0.00000 0.00000 -0.00006 -0.00006 -3.56696 Y18 2.57382 0.00000 0.00000 -0.00001 -0.00001 2.57381 Z18 0.27414 0.00000 0.00000 -0.00010 -0.00014 0.27400 X19 -3.40809 0.00000 0.00000 -0.00009 -0.00010 -3.40819 Y19 4.28540 0.00000 0.00000 -0.00002 -0.00002 4.28539 Z19 1.40150 0.00000 0.00000 -0.00009 -0.00012 1.40138 X20 -5.48673 0.00000 0.00000 -0.00004 -0.00004 -5.48678 Y20 2.44598 0.00000 0.00000 -0.00003 -0.00004 2.44595 Z20 -0.45308 0.00000 0.00000 -0.00013 -0.00018 -0.45326 X21 -1.79126 0.00000 0.00000 -0.00003 -0.00002 -1.79129 Y21 2.73098 0.00000 0.00000 0.00001 0.00001 2.73099 Z21 -2.00872 0.00000 0.00000 -0.00008 -0.00011 -2.00883 X22 -2.31330 0.00000 0.00000 -0.00002 0.00000 -2.31330 Y22 1.28125 0.00000 0.00000 0.00003 0.00002 1.28127 Z22 -3.36297 0.00000 0.00000 -0.00010 -0.00013 -3.36310 X23 0.73333 0.00000 0.00000 -0.00006 -0.00006 0.73327 Y23 0.35022 0.00000 0.00000 -0.00001 0.00000 0.35021 Z23 0.64099 0.00000 0.00000 -0.00006 -0.00008 0.64091 X24 1.14015 0.00000 0.00000 0.00006 0.00007 1.14022 Y24 -2.48881 0.00000 0.00000 -0.00003 -0.00002 -2.48883 Z24 -1.98996 0.00000 0.00000 -0.00002 -0.00004 -1.99000 X25 1.94924 0.00000 0.00000 -0.00003 -0.00002 1.94922 Y25 1.50764 0.00000 0.00000 -0.00001 -0.00001 1.50763 Z25 -2.88026 0.00000 0.00000 -0.00006 -0.00006 -2.88033 X26 5.65893 0.00000 0.00000 -0.00006 -0.00007 5.65886 Y26 1.39969 0.00000 0.00000 0.00003 0.00004 1.39973 Z26 1.37172 0.00000 0.00000 0.00003 0.00005 1.37177 X27 8.75754 0.00000 0.00000 -0.00003 -0.00003 8.75751 Y27 -1.66157 0.00000 0.00000 0.00002 0.00003 -1.66155 Z27 0.23007 0.00000 0.00000 0.00017 0.00020 0.23027 X28 9.21639 0.00000 0.00000 0.00004 0.00005 9.21645 Y28 -3.26142 0.00000 0.00000 0.00006 0.00007 -3.26135 Z28 -0.97507 0.00000 0.00000 0.00015 0.00018 -0.97489 X29 9.99318 0.00000 0.00000 -0.00005 -0.00005 9.99314 Y29 -0.09264 0.00000 0.00000 0.00005 0.00006 -0.09258 Z29 -0.26896 0.00000 0.00000 0.00026 0.00030 -0.26866 X30 9.11553 0.00000 0.00000 -0.00010 -0.00011 9.11542 Y30 -2.17719 0.00000 0.00000 -0.00003 -0.00002 -2.17721 Z30 2.19353 0.00000 0.00000 0.00017 0.00020 2.19373 X31 6.74550 0.00000 0.00000 -0.00005 -0.00006 6.74544 Y31 5.75498 0.00000 0.00000 0.00004 0.00004 5.75503 Z31 1.49687 0.00000 0.00000 -0.00008 -0.00006 1.49682 X32 8.75313 0.00000 0.00000 -0.00005 -0.00006 8.75307 Y32 5.30352 0.00000 0.00000 0.00003 0.00004 5.30356 Z32 1.52024 0.00000 0.00000 -0.00005 -0.00002 1.52022 X33 6.49116 0.00000 0.00000 -0.00004 -0.00005 6.49111 Y33 7.58839 0.00000 0.00000 0.00001 0.00002 7.58841 Z33 0.59296 0.00000 0.00000 -0.00013 -0.00011 0.59285 X34 6.07654 0.00000 0.00000 -0.00006 -0.00009 6.07645 Y34 5.89081 0.00000 0.00000 0.00010 0.00010 5.89091 Z34 3.44195 0.00000 0.00000 -0.00008 -0.00007 3.44188 X35 -2.26047 0.00000 0.00000 -0.00001 0.00000 -2.26046 Y35 5.64852 0.00000 0.00000 0.00002 0.00002 5.64854 Z35 -3.63323 0.00000 0.00000 -0.00005 -0.00008 -3.63332 X36 -0.71889 0.00000 0.00000 -0.00005 -0.00005 -0.71894 Y36 -5.64565 0.00000 0.00000 -0.00001 -0.00001 -5.64566 Z36 0.88301 0.00000 0.00000 -0.00010 -0.00012 0.88289 X37 -4.86417 0.00000 0.00000 0.00003 0.00004 -4.86413 Y37 -3.11794 0.00000 0.00000 0.00002 0.00001 -3.11793 Z37 -1.90907 0.00001 0.00000 -0.00018 -0.00022 -1.90930 X38 -6.24573 0.00000 0.00000 0.00000 -0.00002 -6.24575 Y38 0.46278 0.00000 0.00000 0.00003 0.00003 0.46281 Z38 3.88649 0.00000 0.00000 -0.00004 -0.00009 3.88640 X39 -6.72587 0.00000 0.00000 0.00040 0.00037 -6.72550 Y39 2.70284 0.00000 0.00000 -0.00013 -0.00013 2.70270 Z39 5.34019 0.00000 0.00000 0.00032 0.00027 5.34046 X40 -8.29089 0.00000 0.00000 0.00048 0.00044 -8.29045 Y40 2.33969 0.00000 0.00000 -0.00013 -0.00013 2.33955 Z40 6.62136 0.00000 0.00000 0.00042 0.00035 6.62172 X41 -5.02501 0.00000 0.00000 0.00054 0.00050 -5.02451 Y41 3.08510 0.00000 0.00000 -0.00049 -0.00049 3.08461 Z41 6.42380 0.00000 0.00000 0.00022 0.00018 6.42397 X42 -7.16490 0.00000 0.00000 0.00049 0.00047 -7.16443 Y42 4.29821 0.00000 0.00000 0.00010 0.00009 4.29830 Z42 4.11793 0.00000 0.00000 0.00060 0.00055 4.11848 X43 -7.68912 0.00000 0.00000 -0.00010 -0.00011 -7.68924 Y43 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2,0.00000083,0.00000004,0.00000079,0.00000187,-0.00000152,0.00000100,0 .00000349,-0.00000040,0.00000053,0.00000153,-0.00000065,0.00000048,0.0 0000119,-0.00000083,0.00000029,0.00000075,0.00000106,-0.00000018,-0.00 000128,0.00000044,0.00000029,-0.00000027,0.00000396,-0.00000214,-0.000 00644,0.00000131,-0.00000325,-0.00000264,-0.00000364,-0.00000202,-0.00 000198,-0.00000162,-0.00000079,-0.00000110,0.00000081,-0.00000020,0.00 000088,-0.00000174,0.00000128,-0.00000265,-0.00000270,-0.00000185,-0.0 0000308,0.00000290,0.00000114,0.00000151\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 27 days 12 hours 51 minutes 30.6 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 94 Scr= 2 Normal termination of Gaussian 09 at Fri Jun 24 23:33:42 2016.