Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-120828.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 120830. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------- # p PW6B95D3/6-31g(d,p) nosymm freq int=ultrafine ------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-76,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.54105147 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13860859D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.86D+02 9.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.78D+01 1.46D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.47D-01 1.71D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.42D-03 6.81D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.89D-05 3.34D-04. 139 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 3.38D-08 1.66D-05. 66 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.41D-11 5.64D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 5.70D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 928 with 147 vectors. Isotropic polarizability for W= 0.000000 277.45 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. ********************************************************************** Alpha occ. eigenvalues -- -89.31032 -24.92683 -24.91051 -19.32420 -14.58425 Alpha occ. eigenvalues -- -14.52072 -14.49387 -14.48011 -14.47563 -10.41857 Alpha occ. eigenvalues -- -10.41381 -10.40155 -10.39174 -10.38666 -10.37234 Alpha occ. eigenvalues -- -10.36675 -10.36530 -10.35764 -10.35759 -10.34686 Alpha occ. eigenvalues -- -10.34456 -10.34308 -10.33857 -10.33821 -10.33592 Alpha occ. eigenvalues -- -10.33575 -10.33569 -10.33344 -10.32939 -10.32564 Alpha occ. eigenvalues -- -10.30458 -8.09798 -6.03468 -6.03130 -6.02862 Alpha occ. eigenvalues -- -1.28446 -1.27347 -1.13002 -1.07600 -1.01422 Alpha occ. eigenvalues -- -0.94824 -0.93197 -0.91517 -0.90656 -0.88629 Alpha occ. eigenvalues -- -0.85924 -0.84214 -0.82763 -0.80415 -0.79827 Alpha occ. eigenvalues -- -0.79364 -0.77666 -0.75807 -0.70271 -0.68330 Alpha occ. eigenvalues -- -0.67010 -0.66765 -0.66451 -0.65341 -0.63452 Alpha occ. eigenvalues -- -0.62763 -0.61621 -0.59603 -0.58311 -0.57513 Alpha occ. eigenvalues -- -0.56962 -0.56475 -0.54944 -0.54371 -0.52660 Alpha occ. eigenvalues -- -0.52317 -0.51490 -0.50355 -0.49838 -0.49666 Alpha occ. eigenvalues -- -0.48869 -0.48355 -0.47782 -0.47328 -0.46793 Alpha occ. eigenvalues -- -0.46123 -0.46043 -0.45786 -0.45328 -0.44631 Alpha occ. eigenvalues -- -0.43796 -0.42573 -0.42167 -0.41728 -0.41431 Alpha occ. eigenvalues -- -0.40047 -0.39490 -0.39125 -0.38730 -0.38624 Alpha occ. eigenvalues -- -0.38152 -0.37964 -0.37355 -0.37027 -0.36512 Alpha occ. eigenvalues -- -0.34826 -0.34243 -0.32266 -0.31829 -0.31196 Alpha occ. eigenvalues -- -0.30698 -0.30063 -0.29639 -0.29304 -0.28765 Alpha occ. eigenvalues -- -0.28401 -0.27060 -0.24651 Alpha virt. eigenvalues -- -0.05915 -0.02768 -0.01646 -0.01037 -0.00454 Alpha virt. eigenvalues -- 0.00356 0.00926 0.04542 0.05320 0.05373 Alpha virt. eigenvalues -- 0.08010 0.08470 0.09833 0.10916 0.11819 Alpha virt. eigenvalues -- 0.12051 0.12478 0.12907 0.13780 0.14557 Alpha virt. eigenvalues -- 0.14656 0.15000 0.15227 0.15629 0.16737 Alpha virt. eigenvalues -- 0.17085 0.17341 0.17750 0.18608 0.18952 Alpha virt. eigenvalues -- 0.19325 0.19474 0.20573 0.21155 0.21454 Alpha virt. eigenvalues -- 0.21893 0.22357 0.22451 0.24007 0.24857 Alpha virt. eigenvalues -- 0.25454 0.25619 0.26120 0.27440 0.28182 Alpha virt. eigenvalues -- 0.29565 0.30349 0.30888 0.30934 0.32570 Alpha virt. eigenvalues -- 0.33552 0.34046 0.34471 0.35713 0.37017 Alpha virt. eigenvalues -- 0.37797 0.38462 0.38846 0.40453 0.41757 Alpha virt. eigenvalues -- 0.43884 0.44187 0.44480 0.45451 0.48320 Alpha virt. eigenvalues -- 0.49109 0.50151 0.50629 0.51003 0.51818 Alpha virt. eigenvalues -- 0.52107 0.52286 0.52751 0.53620 0.54200 Alpha virt. eigenvalues -- 0.54446 0.55013 0.55208 0.55547 0.56421 Alpha virt. eigenvalues -- 0.56898 0.57680 0.57916 0.58271 0.58457 Alpha virt. eigenvalues -- 0.58653 0.59383 0.59703 0.60117 0.61303 Alpha virt. eigenvalues -- 0.61454 0.61503 0.62154 0.62663 0.63381 Alpha virt. eigenvalues -- 0.64210 0.64755 0.65694 0.65965 0.66144 Alpha virt. eigenvalues -- 0.66583 0.66972 0.67373 0.68278 0.68918 Alpha virt. eigenvalues -- 0.68973 0.70316 0.71787 0.71980 0.72934 Alpha virt. eigenvalues -- 0.73487 0.74249 0.74804 0.75652 0.75808 Alpha virt. eigenvalues -- 0.76986 0.77264 0.78316 0.78822 0.78841 Alpha virt. eigenvalues -- 0.79407 0.79647 0.79933 0.80934 0.81339 Alpha virt. eigenvalues -- 0.82251 0.82582 0.82941 0.82975 0.83337 Alpha virt. eigenvalues -- 0.83886 0.84837 0.85786 0.86046 0.86627 Alpha virt. eigenvalues -- 0.87141 0.87647 0.88269 0.88634 0.88828 Alpha virt. eigenvalues -- 0.89012 0.89994 0.90500 0.90580 0.91019 Alpha virt. eigenvalues -- 0.92282 0.93765 0.94492 0.94954 0.95743 Alpha virt. eigenvalues -- 0.95860 0.96742 0.97826 0.98411 0.99149 Alpha virt. eigenvalues -- 1.00096 1.00427 1.01366 1.01889 1.02351 Alpha virt. eigenvalues -- 1.04060 1.04598 1.05528 1.07383 1.09201 Alpha virt. eigenvalues -- 1.10535 1.11967 1.12947 1.13668 1.14797 Alpha virt. eigenvalues -- 1.15832 1.15941 1.17395 1.17553 1.18290 Alpha virt. eigenvalues -- 1.19091 1.20018 1.21492 1.22203 1.22579 Alpha virt. eigenvalues -- 1.23399 1.23628 1.24857 1.25410 1.26572 Alpha virt. eigenvalues -- 1.27795 1.29221 1.30177 1.31316 1.31700 Alpha virt. eigenvalues -- 1.32248 1.33178 1.34707 1.35412 1.35928 Alpha virt. eigenvalues -- 1.36907 1.37249 1.37271 1.37931 1.38450 Alpha virt. eigenvalues -- 1.38681 1.38815 1.39476 1.39946 1.41288 Alpha virt. eigenvalues -- 1.43396 1.43742 1.43826 1.44902 1.45753 Alpha virt. eigenvalues -- 1.46630 1.48029 1.48745 1.49710 1.50246 Alpha virt. eigenvalues -- 1.51734 1.52881 1.53545 1.54166 1.55705 Alpha virt. eigenvalues -- 1.57441 1.59068 1.61423 1.62144 1.62731 Alpha virt. eigenvalues -- 1.64359 1.65131 1.67477 1.68855 1.70380 Alpha virt. eigenvalues -- 1.72159 1.73079 1.74503 1.74941 1.75683 Alpha virt. eigenvalues -- 1.76340 1.76704 1.77650 1.78787 1.79400 Alpha virt. eigenvalues -- 1.80401 1.80541 1.81125 1.81533 1.82169 Alpha virt. eigenvalues -- 1.82869 1.83017 1.84641 1.85482 1.85783 Alpha virt. eigenvalues -- 1.87225 1.88353 1.89144 1.89579 1.91214 Alpha virt. eigenvalues -- 1.91471 1.92549 1.92801 1.92987 1.93704 Alpha virt. eigenvalues -- 1.93962 1.94217 1.95274 1.95735 1.96741 Alpha virt. eigenvalues -- 1.97286 1.98017 1.98127 1.98762 1.99689 Alpha virt. eigenvalues -- 2.00342 2.01189 2.02407 2.04006 2.04922 Alpha virt. eigenvalues -- 2.05509 2.05688 2.06439 2.06961 2.07875 Alpha virt. eigenvalues -- 2.09041 2.09600 2.10071 2.10708 2.11498 Alpha virt. eigenvalues -- 2.12357 2.12661 2.15023 2.15274 2.16037 Alpha virt. eigenvalues -- 2.18358 2.18854 2.20725 2.21717 2.22250 Alpha virt. eigenvalues -- 2.23395 2.24169 2.24429 2.25335 2.25808 Alpha virt. eigenvalues -- 2.26508 2.27192 2.27551 2.28402 2.28761 Alpha virt. eigenvalues -- 2.29189 2.30654 2.30845 2.32527 2.33114 Alpha virt. eigenvalues -- 2.34925 2.35008 2.35279 2.36836 2.37208 Alpha virt. eigenvalues -- 2.38568 2.39592 2.39990 2.40617 2.41345 Alpha virt. eigenvalues -- 2.41668 2.43813 2.44610 2.45117 2.46137 Alpha virt. eigenvalues -- 2.46978 2.48318 2.48590 2.49385 2.50023 Alpha virt. eigenvalues -- 2.50808 2.52059 2.53036 2.53438 2.54747 Alpha virt. eigenvalues -- 2.56162 2.57049 2.57311 2.57703 2.57938 Alpha virt. eigenvalues -- 2.58379 2.59017 2.59446 2.60808 2.61474 Alpha virt. eigenvalues -- 2.61814 2.63731 2.63964 2.64839 2.65647 Alpha virt. eigenvalues -- 2.66700 2.68056 2.68622 2.68844 2.69191 Alpha virt. eigenvalues -- 2.71837 2.72591 2.74281 2.75086 2.75680 Alpha virt. eigenvalues -- 2.76336 2.77695 2.78888 2.79461 2.82501 Alpha virt. eigenvalues -- 2.82756 2.84146 2.84659 2.86039 2.88517 Alpha virt. eigenvalues -- 2.89064 2.90961 2.91266 2.92651 2.94734 Alpha virt. eigenvalues -- 2.97177 2.97730 3.01240 3.04174 3.04934 Alpha virt. eigenvalues -- 3.05591 3.06210 3.08422 3.09585 3.12058 Alpha virt. eigenvalues -- 3.13100 3.17651 3.18636 3.18952 3.19277 Alpha virt. eigenvalues -- 3.23801 3.25254 3.26976 3.29802 3.31196 Alpha virt. eigenvalues -- 3.34832 3.35832 3.37946 3.39647 3.45170 Alpha virt. eigenvalues -- 3.45713 3.46445 3.47000 3.49471 3.51571 Alpha virt. eigenvalues -- 3.52736 3.55647 3.56627 3.77116 3.81249 Alpha virt. eigenvalues -- 3.83171 3.94576 4.02366 4.05963 4.07269 Alpha virt. eigenvalues -- 4.08238 4.09173 4.13127 4.14081 4.14619 Alpha virt. eigenvalues -- 4.16895 4.18924 4.22632 4.27827 4.31663 Alpha virt. eigenvalues -- 4.35383 4.36225 4.40590 4.41141 4.42609 Alpha virt. eigenvalues -- 4.43220 4.47502 4.51216 4.59638 4.62787 Alpha virt. eigenvalues -- 4.62923 4.75407 4.84925 4.89948 5.32829 Alpha virt. eigenvalues -- 5.75545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.383129 -0.000091 -0.000000 0.000001 0.000085 -0.084243 2 F -0.000091 9.122585 -0.000001 0.000017 -0.002069 -0.000000 3 F -0.000000 -0.000001 9.078263 0.000000 -0.000000 -0.000000 4 O 0.000001 0.000017 0.000000 8.200354 -0.005262 0.003398 5 N 0.000085 -0.002069 -0.000000 -0.005262 6.769985 0.000018 6 N -0.084243 -0.000000 -0.000000 0.003398 0.000018 6.867388 7 N -0.000003 -0.000007 -0.000000 -0.013810 0.264044 0.000002 8 N -0.000000 0.000039 -0.000000 -0.000010 -0.074831 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003539 0.000016 0.000000 0.226353 -0.041295 -0.003634 11 C -0.065420 -0.005041 -0.000000 -0.064144 0.003942 -0.065773 12 C 0.002785 -0.000529 0.000000 -0.045192 0.242650 -0.004348 13 C -0.000260 -0.059217 0.000028 -0.057073 -0.012201 0.000054 14 C 0.003630 0.000080 -0.000000 -0.003587 -0.000092 -0.007364 15 C 0.289520 -0.000043 0.000000 -0.004600 0.000492 0.445949 16 C -0.000071 0.264440 0.003442 0.003463 -0.000251 -0.000002 17 C 0.000005 0.003087 0.003266 -0.008253 0.000510 0.000003 18 C -0.085691 -0.000000 -0.000000 0.000335 -0.000006 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-0.000079 -0.030308 0.005891 0.368892 0.000006 21 C 0.000000 0.001071 -0.000000 0.000010 0.000000 0.390566 22 C -0.000055 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003220 -0.029726 -0.034478 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000291 0.000013 -0.000001 0.000000 0.005847 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004441 -0.000209 -0.000019 0.000005 0.000000 -0.000009 33 H 0.000001 0.000558 -0.000021 -0.000000 -0.000000 -0.000083 34 H -0.000010 0.000129 -0.000036 -0.000001 -0.000000 0.002127 35 H -0.026601 -0.000164 0.000071 0.000000 -0.000000 0.000000 36 H -0.028086 -0.000065 0.000053 -0.000001 -0.000004 -0.000000 37 H 0.583624 0.000003 0.000012 0.000000 0.000000 0.000000 38 H 0.000003 0.364298 -0.000328 -0.000000 0.000002 -0.000019 39 H 0.000012 -0.000328 0.551016 0.000010 -0.004984 0.000000 40 H 0.000000 -0.000000 0.000010 0.554249 -0.000127 0.000031 41 H 0.000000 0.000002 -0.004984 -0.000127 0.566718 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000031 -0.000000 0.525306 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000029 -0.000002 -0.000000 -0.000000 -0.000129 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.032047 0.000000 -0.000038 0.000129 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000500 -0.000000 -0.000000 5 N 0.000000 0.005494 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004543 0.000000 0.000006 0.016392 0.000001 -0.000001 7 N 0.000000 -0.051901 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.042838 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000593 0.000546 10 C 0.000000 0.000008 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000036 0.000000 0.000000 -0.000073 0.000000 0.000000 12 C 0.000001 -0.000157 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002501 -0.000000 -0.000001 -0.000423 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000011 -0.000000 0.000000 0.000000 0.000000 18 C -0.003845 0.000000 -0.012673 -0.012577 -0.000185 -0.000188 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006439 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.358027 -0.000000 0.004920 0.000702 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.007084 0.000000 -0.037021 -0.036836 0.003105 0.003211 25 C 0.000000 0.403619 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002810 -0.000000 0.366516 0.005048 -0.032064 0.000593 27 C -0.000225 0.000000 0.005431 0.372775 0.000585 -0.031529 28 C 0.000089 -0.000000 -0.035581 0.000477 0.374986 0.004562 29 C 0.000003 0.000000 0.000534 -0.035862 0.004536 0.376388 30 C 0.000000 0.000000 0.003869 0.003726 -0.038900 -0.040576 31 C 0.000000 0.000000 -0.000236 -0.000193 -0.006432 -0.006730 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000039 0.000000 -0.000000 34 H 0.000001 0.000006 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000224 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000129 -0.000000 -0.000000 0.000000 0.000000 43 H 0.520148 -0.000000 0.002587 -0.000011 -0.000002 0.000000 44 H -0.000000 0.544363 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002587 -0.000000 0.602056 -0.000149 -0.005256 0.000017 46 H -0.000011 -0.000000 -0.000149 0.540444 0.000015 -0.004702 47 H -0.000002 0.000000 -0.005256 0.000015 0.569180 -0.000153 48 H 0.000000 0.000000 0.000017 -0.004702 -0.000153 0.566749 Mulliken charges: 1 1 S 0.268468 2 F -0.310375 3 F -0.293240 4 O -0.556486 5 N -0.288913 6 N -0.434309 7 N -0.310984 8 N -0.464323 9 N -0.466450 10 C 0.209207 11 C -0.116002 12 C -0.073138 13 C 0.013752 14 C -0.324263 15 C 0.037465 16 C 0.319010 17 C -0.122713 18 C 0.255101 19 C -0.196967 20 C -0.149359 21 C 0.288876 22 C -0.357748 23 C 0.359265 24 C 0.061183 25 C 0.232851 26 C -0.122539 27 C -0.117424 28 C -0.089743 29 C -0.083560 30 C 0.060535 31 C 0.238658 32 H 0.123349 33 H 0.173544 34 H 0.141780 35 H 0.161780 36 H 0.120267 37 H 0.120065 38 H 0.336000 39 H 0.137307 40 H 0.139420 41 H 0.128263 42 H 0.147558 43 H 0.152550 44 H 0.135106 45 H 0.105022 46 H 0.150356 47 H 0.129986 48 H 0.131811 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.268468 2 F -0.310375 3 F -0.293240 4 O -0.220486 5 N -0.288913 6 N -0.434309 7 N -0.310984 8 N -0.464323 9 N -0.466450 10 C 0.209207 11 C 0.007347 12 C 0.242186 13 C 0.013752 14 C 0.077850 15 C 0.037465 16 C 0.319010 17 C 0.014594 18 C 0.255101 19 C -0.057547 20 C -0.021096 21 C 0.436434 22 C -0.205198 23 C 0.359265 24 C 0.061183 25 C 0.367957 26 C -0.017517 27 C 0.032931 28 C 0.040243 29 C 0.048251 30 C 0.060535 31 C 0.238658 APT charges: 1 1 S -0.174264 2 F -0.489151 3 F -0.594811 4 O -0.653747 5 N -0.297944 6 N -0.525045 7 N -0.330238 8 N -0.485099 9 N -0.406781 10 C 0.504586 11 C 0.047273 12 C 0.251875 13 C -0.194737 14 C -0.012062 15 C 0.378995 16 C 0.529968 17 C 0.031599 18 C 0.164235 19 C -0.202131 20 C -0.151222 21 C 0.326141 22 C -0.065138 23 C 0.695348 24 C 0.234743 25 C 0.261220 26 C -0.142534 27 C -0.162272 28 C 0.031056 29 C 0.068006 30 C -0.049390 31 C 0.272469 32 H -0.003574 33 H -0.011555 34 H 0.047150 35 H 0.049630 36 H -0.006431 37 H -0.011367 38 H 0.369588 39 H 0.094061 40 H 0.086009 41 H 0.057108 42 H 0.091392 43 H 0.089234 44 H 0.060562 45 H 0.041519 46 H 0.092955 47 H 0.045215 48 H 0.047559 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.174264 2 F -0.489151 3 F -0.594811 4 O -0.284158 5 N -0.297944 6 N -0.525045 7 N -0.330238 8 N -0.485099 9 N -0.406781 10 C 0.504586 11 C 0.043699 12 C 0.287470 13 C -0.194737 14 C 0.019769 15 C 0.378995 16 C 0.529968 17 C 0.125660 18 C 0.164235 19 C -0.116122 20 C -0.094114 21 C 0.417533 22 C 0.024096 23 C 0.695348 24 C 0.234743 25 C 0.321782 26 C -0.101015 27 C -0.069317 28 C 0.076271 29 C 0.115565 30 C -0.049390 31 C 0.272469 Electronic spatial extent (au): = 17090.0310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0089 Y= -2.5430 Z= 3.3785 Tot= 5.8269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -238.2561 YY= -187.8557 ZZ= -168.3905 XY= -3.3051 XZ= 22.2810 YZ= -4.4452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0887 YY= 10.3117 ZZ= 29.7769 XY= -3.3051 XZ= 22.2810 YZ= -4.4452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -482.4488 YYY= 23.1724 ZZZ= -50.7779 XYY= 5.6944 XXY= -114.6345 XXZ= 174.4763 XZZ= -25.1878 YZZ= 13.9821 YYZ= -37.5488 XYZ= 23.3437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23868.0639 YYYY= -2681.3199 ZZZZ= -2002.2572 XXXY= -414.5992 XXXZ= 1378.3604 YYYX= 379.6365 YYYZ= 55.4628 ZZZX= 40.3019 ZZZY= 140.4648 XXYY= -3731.3804 XXZZ= -3348.1172 YYZZ= -792.8807 XXYZ= 73.6952 YYXZ= 57.6006 ZZXY= 10.6159 N-N= 3.121086093688D+03 E-N=-1.044586538535D+04 KE= 1.783989172954D+03 Exact polarizability: 400.179 25.539 176.178 -20.414 -34.417 256.002 Approx polarizability: 525.158 43.851 253.620 -48.958 -71.554 462.134 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 --- -9.5068 -5.4439 -4.6335 -0.0010 0.0009 0.0010 Low frequencies --- 8.8650 22.0324 24.3686 Diagonal vibrational polarizability: 73.7042646 311.5382774 50.0693783 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 -- 7.4998 21.9528 24.1461 Red. masses -- 8.6457 8.1231 4.7185 Frc consts -- 0.0003 0.0023 0.0016 IR Inten -- 0.6388 0.2614 0.1705 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.17 0.03 -0.03 0.01 -0.11 -0.02 -0.01 -0.02 2 9 -0.03 -0.16 -0.04 0.09 0.05 0.03 0.05 -0.17 -0.01 3 9 0.04 -0.08 -0.12 -0.07 -0.10 0.21 -0.03 0.07 0.07 4 8 0.00 0.12 0.08 -0.08 0.05 -0.13 -0.01 -0.01 -0.01 5 7 -0.12 0.01 0.09 -0.02 0.03 -0.06 0.03 -0.01 -0.02 6 7 0.03 0.05 0.00 0.02 0.06 -0.08 -0.01 -0.02 -0.01 7 7 -0.09 0.06 0.13 -0.12 0.02 -0.08 0.10 0.02 0.01 8 7 -0.17 -0.04 0.07 -0.05 -0.01 0.05 0.05 0.01 -0.06 9 7 0.09 -0.25 -0.09 0.17 -0.11 0.19 -0.01 0.02 0.02 10 6 -0.01 0.06 0.04 -0.02 0.04 -0.09 -0.00 -0.02 -0.01 11 6 0.03 0.07 0.01 0.02 0.05 -0.13 -0.00 -0.03 -0.03 12 6 -0.09 0.02 0.09 0.03 0.05 -0.11 -0.00 -0.03 -0.01 13 6 0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.00 14 6 0.05 0.10 -0.01 0.04 0.08 -0.15 -0.00 -0.01 -0.04 15 6 0.02 0.09 0.01 0.01 0.05 -0.11 -0.01 -0.03 -0.02 16 6 -0.01 -0.09 -0.04 0.02 0.01 0.04 0.02 -0.08 0.01 17 6 0.03 0.09 -0.01 -0.11 -0.02 0.01 -0.04 0.09 0.02 18 6 0.03 0.07 0.00 0.01 0.03 -0.05 -0.02 0.00 -0.00 19 6 0.01 -0.12 -0.08 0.01 -0.02 0.12 0.01 -0.06 0.03 20 6 0.04 0.06 -0.04 -0.12 -0.06 0.08 -0.05 0.11 0.04 21 6 -0.16 -0.05 0.06 0.02 0.01 0.02 0.00 -0.01 -0.06 22 6 0.02 0.14 0.02 -0.02 0.00 -0.07 -0.03 0.01 -0.00 23 6 0.03 -0.05 -0.08 -0.06 -0.06 0.14 -0.03 0.04 0.05 24 6 0.04 0.01 -0.01 0.03 0.02 -0.01 -0.01 0.02 0.01 25 6 -0.12 0.02 0.12 -0.14 -0.00 -0.01 0.11 0.03 -0.02 26 6 0.03 0.04 -0.00 0.00 -0.02 0.04 -0.05 0.21 0.07 27 6 0.06 -0.07 -0.04 0.10 0.02 -0.00 0.02 -0.17 -0.05 28 6 0.05 -0.03 -0.02 0.03 -0.04 0.09 -0.05 0.22 0.08 29 6 0.07 -0.14 -0.06 0.13 -0.01 0.05 0.03 -0.17 -0.05 30 6 0.06 -0.12 -0.05 0.10 -0.04 0.09 -0.01 0.02 0.01 31 6 0.08 -0.19 -0.07 0.14 -0.08 0.15 -0.01 0.02 0.02 32 1 0.04 0.03 -0.00 0.02 0.02 -0.14 -0.00 -0.04 -0.04 33 1 -0.10 0.06 0.14 0.02 0.07 -0.17 0.00 -0.05 0.02 34 1 -0.13 -0.02 0.06 0.10 0.04 -0.09 -0.03 -0.03 -0.01 35 1 0.04 0.14 -0.01 0.04 0.09 -0.13 0.00 0.00 -0.03 36 1 0.05 0.08 -0.01 0.04 0.09 -0.16 -0.00 0.01 -0.05 37 1 0.09 0.10 -0.04 0.03 0.07 -0.16 -0.01 -0.01 -0.06 38 1 -0.02 0.12 0.12 -0.12 0.04 -0.13 0.03 -0.00 0.02 39 1 0.03 0.17 0.02 -0.15 -0.02 -0.04 -0.06 0.14 0.02 40 1 0.00 -0.21 -0.11 0.06 -0.02 0.16 0.03 -0.11 0.03 41 1 0.06 0.11 -0.04 -0.18 -0.09 0.10 -0.08 0.19 0.06 42 1 -0.19 -0.10 0.02 0.10 0.01 0.06 -0.05 -0.03 -0.09 43 1 0.01 0.17 0.02 -0.04 -0.03 -0.05 -0.03 0.01 0.00 44 1 -0.11 0.05 0.14 -0.22 -0.01 -0.01 0.16 0.05 -0.01 45 1 0.02 0.10 0.02 -0.05 -0.02 0.04 -0.08 0.38 0.13 46 1 0.06 -0.08 -0.05 0.12 0.04 -0.04 0.05 -0.32 -0.10 47 1 0.04 -0.02 -0.02 0.01 -0.07 0.13 -0.08 0.37 0.13 48 1 0.08 -0.20 -0.08 0.18 -0.01 0.05 0.06 -0.32 -0.10 4 5 6 A A A Frequencies -- 27.1366 37.1347 51.2375 Red. masses -- 5.3048 9.1608 8.3217 Frc consts -- 0.0023 0.0074 0.0129 IR Inten -- 0.4518 0.1342 0.2058 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.01 0.04 0.03 0.03 -0.08 0.28 0.01 2 9 -0.05 0.22 0.00 0.04 -0.05 -0.01 -0.02 -0.04 -0.02 3 9 0.03 0.00 -0.07 -0.03 0.37 0.05 -0.05 0.09 0.00 4 8 0.01 -0.01 -0.01 0.04 -0.07 -0.00 -0.01 -0.10 -0.04 5 7 -0.00 -0.03 0.04 -0.06 -0.07 -0.03 0.04 -0.10 0.01 6 7 0.00 -0.01 -0.01 0.04 -0.03 0.01 0.01 -0.15 -0.07 7 7 -0.11 -0.05 0.01 -0.17 -0.13 -0.09 0.03 -0.08 0.03 8 7 0.00 -0.02 0.17 -0.21 -0.23 -0.08 0.17 0.03 0.17 9 7 -0.00 0.00 -0.02 0.03 0.02 0.00 0.02 0.05 0.08 10 6 0.01 -0.00 -0.01 0.04 -0.05 -0.00 -0.01 -0.10 -0.04 11 6 0.00 -0.01 -0.01 0.04 -0.04 0.02 0.00 -0.11 -0.06 12 6 0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.12 -0.03 13 6 0.01 0.01 -0.02 0.03 -0.03 -0.01 -0.01 -0.08 -0.03 14 6 -0.00 -0.01 -0.00 0.04 -0.06 0.04 0.02 -0.09 -0.06 15 6 0.01 -0.02 -0.01 0.04 -0.02 0.02 -0.01 -0.06 -0.05 16 6 -0.02 0.11 -0.01 0.03 0.01 0.00 -0.02 -0.04 -0.02 17 6 0.05 -0.11 -0.04 0.02 0.04 0.00 -0.02 -0.09 -0.03 18 6 0.00 -0.01 -0.01 0.04 -0.00 0.01 -0.03 0.04 -0.04 19 6 -0.02 0.12 -0.03 0.01 0.13 0.02 -0.03 0.02 -0.01 20 6 0.05 -0.11 -0.06 -0.00 0.16 0.02 -0.03 -0.04 -0.02 21 6 0.06 -0.01 0.14 -0.08 -0.14 -0.03 0.13 -0.03 0.10 22 6 0.00 -0.02 -0.01 0.04 0.03 0.02 -0.08 0.29 0.01 23 6 0.02 0.00 -0.05 -0.01 0.22 0.03 -0.03 0.03 -0.01 24 6 0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.02 -0.00 -0.04 25 6 -0.11 -0.05 0.09 -0.25 -0.22 -0.11 0.11 0.00 0.12 26 6 -0.02 0.17 0.04 0.04 -0.02 -0.00 -0.02 -0.06 -0.04 27 6 0.03 -0.16 -0.06 0.03 0.01 0.01 -0.00 0.04 -0.02 28 6 -0.03 0.17 0.04 0.04 -0.01 -0.00 -0.01 -0.06 -0.01 29 6 0.03 -0.17 -0.06 0.03 0.02 0.01 0.01 0.05 0.00 30 6 0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 31 6 -0.00 0.00 -0.01 0.03 0.02 0.00 0.01 0.03 0.04 32 1 0.00 -0.00 -0.01 0.04 -0.03 0.03 0.01 -0.12 -0.06 33 1 0.03 0.01 -0.05 0.00 0.03 -0.05 0.02 -0.14 -0.03 34 1 0.09 -0.02 0.00 0.05 -0.02 -0.01 0.02 -0.13 -0.03 35 1 -0.01 -0.02 -0.01 0.05 -0.08 0.04 0.03 -0.09 -0.05 36 1 -0.00 -0.02 0.00 0.05 -0.06 0.04 0.03 -0.09 -0.07 37 1 0.00 -0.01 -0.00 0.04 -0.06 0.06 0.02 -0.10 -0.07 38 1 -0.03 -0.02 -0.03 -0.01 -0.08 -0.05 -0.02 -0.10 -0.03 39 1 0.07 -0.19 -0.04 0.02 0.01 -0.00 -0.01 -0.13 -0.03 40 1 -0.04 0.21 -0.03 0.00 0.18 0.03 -0.03 0.07 -0.00 41 1 0.08 -0.20 -0.07 -0.01 0.23 0.03 -0.03 -0.03 -0.02 42 1 0.15 0.01 0.19 -0.01 -0.11 0.02 0.16 -0.03 0.11 43 1 0.01 -0.04 -0.01 0.04 0.06 0.02 -0.12 0.50 0.04 44 1 -0.18 -0.06 0.09 -0.35 -0.29 -0.16 0.12 0.04 0.16 45 1 -0.04 0.31 0.09 0.05 -0.03 -0.01 -0.03 -0.13 -0.06 46 1 0.05 -0.29 -0.09 0.03 0.02 0.02 -0.00 0.07 -0.03 47 1 -0.05 0.30 0.08 0.04 -0.02 -0.01 -0.01 -0.11 -0.01 48 1 0.05 -0.29 -0.10 0.02 0.03 0.01 0.02 0.09 0.01 7 8 9 A A A Frequencies -- 55.4081 67.4750 84.9860 Red. masses -- 9.1815 7.2680 6.9600 Frc consts -- 0.0166 0.0195 0.0296 IR Inten -- 0.7584 0.3057 0.0240 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.12 0.01 -0.11 0.04 0.04 0.07 -0.04 0.03 2 9 -0.02 0.03 0.03 0.18 -0.04 -0.06 -0.02 -0.18 -0.05 3 9 0.02 -0.08 -0.01 0.08 -0.11 0.05 -0.04 0.04 -0.04 4 8 0.00 0.05 0.05 0.09 0.03 -0.07 -0.02 -0.06 -0.03 5 7 -0.03 0.06 0.01 0.06 0.04 -0.03 -0.07 0.02 -0.08 6 7 0.02 -0.14 -0.06 -0.00 -0.07 0.05 -0.00 0.07 0.03 7 7 -0.01 0.05 0.01 -0.11 -0.01 -0.09 -0.21 -0.07 -0.16 8 7 -0.09 0.00 -0.08 0.00 -0.03 0.10 0.13 0.24 0.17 9 7 -0.02 0.40 0.18 -0.18 0.05 -0.13 0.04 0.04 0.04 10 6 -0.01 0.06 0.04 0.07 0.06 -0.07 -0.03 -0.02 -0.01 11 6 -0.03 0.05 0.04 0.00 0.03 -0.06 -0.01 0.03 0.09 12 6 -0.03 0.06 0.04 0.11 0.06 -0.08 -0.07 0.04 -0.06 13 6 -0.01 0.05 0.03 0.07 0.09 -0.05 -0.03 -0.05 -0.03 14 6 -0.10 0.03 0.05 0.04 0.05 -0.07 -0.03 -0.08 0.17 15 6 0.00 0.01 -0.01 -0.03 -0.02 0.02 0.01 0.06 0.05 16 6 -0.01 0.03 0.02 0.12 0.00 -0.03 -0.02 -0.10 -0.04 17 6 -0.00 0.05 0.03 0.03 0.15 -0.03 -0.03 0.03 -0.02 18 6 0.05 -0.17 -0.08 -0.03 -0.05 0.09 0.03 0.00 -0.00 19 6 -0.00 -0.02 0.01 0.12 -0.07 0.00 -0.03 -0.09 -0.05 20 6 0.01 0.01 0.02 0.03 0.09 0.00 -0.04 0.06 -0.03 21 6 -0.08 0.03 -0.04 0.12 0.02 0.08 0.13 0.21 0.12 22 6 0.04 -0.05 -0.05 -0.09 0.01 0.09 0.07 -0.07 -0.01 23 6 0.01 -0.03 0.01 0.08 -0.03 0.02 -0.03 0.00 -0.04 24 6 0.06 -0.24 -0.10 -0.04 -0.06 0.08 0.03 -0.01 -0.01 25 6 -0.04 0.02 -0.04 -0.14 -0.04 -0.01 -0.08 0.07 -0.01 26 6 0.04 -0.20 -0.07 -0.02 -0.06 0.05 0.03 -0.01 -0.01 27 6 0.08 -0.26 -0.10 -0.08 -0.06 0.08 0.03 -0.01 -0.01 28 6 0.03 -0.10 -0.03 -0.04 -0.04 0.01 0.03 -0.01 -0.01 29 6 0.07 -0.17 -0.06 -0.11 -0.05 0.04 0.04 -0.01 -0.01 30 6 0.04 -0.06 -0.01 -0.09 -0.03 0.01 0.04 -0.00 -0.01 31 6 0.01 0.17 0.08 -0.13 0.01 -0.05 0.04 0.02 0.01 32 1 -0.01 0.08 0.07 -0.06 0.04 -0.10 0.01 0.09 0.14 33 1 -0.03 0.07 0.06 0.11 0.08 -0.13 -0.07 0.04 -0.05 34 1 -0.04 0.07 0.04 0.17 0.06 -0.06 -0.07 0.06 -0.05 35 1 -0.14 0.02 0.00 0.12 0.03 -0.01 -0.07 -0.14 0.11 36 1 -0.12 0.02 0.11 0.07 0.12 -0.15 -0.05 -0.14 0.22 37 1 -0.08 0.03 0.05 -0.04 0.02 -0.07 -0.01 -0.05 0.25 38 1 0.01 0.05 0.05 0.05 0.02 -0.11 -0.08 -0.08 -0.10 39 1 0.00 0.07 0.04 -0.00 0.21 -0.05 -0.04 0.07 -0.01 40 1 -0.00 -0.04 0.00 0.16 -0.15 0.01 -0.02 -0.14 -0.06 41 1 0.01 0.01 0.02 -0.01 0.13 0.02 -0.04 0.13 -0.02 42 1 -0.10 0.03 -0.05 0.25 0.04 0.14 0.25 0.28 0.21 43 1 0.06 -0.02 -0.07 -0.12 0.03 0.11 0.10 -0.14 -0.03 44 1 -0.04 0.00 -0.06 -0.26 -0.08 -0.03 -0.15 0.03 -0.03 45 1 0.03 -0.21 -0.07 0.02 -0.06 0.05 0.03 0.00 -0.01 46 1 0.10 -0.31 -0.13 -0.10 -0.07 0.11 0.04 -0.01 -0.02 47 1 0.02 -0.04 0.01 -0.02 -0.03 -0.02 0.03 -0.00 -0.00 48 1 0.08 -0.15 -0.05 -0.15 -0.04 0.04 0.04 -0.01 -0.01 10 11 12 A A A Frequencies -- 92.3253 117.6960 136.8077 Red. masses -- 5.5189 4.5533 6.8598 Frc consts -- 0.0277 0.0372 0.0756 IR Inten -- 2.0125 3.0200 3.1799 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 0.00 0.02 0.02 -0.05 0.06 2 9 -0.02 -0.01 -0.02 0.11 0.01 -0.07 0.08 -0.04 -0.00 3 9 -0.07 0.11 0.04 -0.01 0.03 0.05 0.04 0.07 0.03 4 8 -0.06 0.04 -0.05 0.02 -0.06 -0.11 0.04 0.04 0.04 5 7 -0.08 -0.01 -0.04 -0.02 0.01 -0.04 -0.03 0.00 -0.00 6 7 0.06 0.04 0.07 -0.02 0.04 0.02 -0.08 0.08 0.06 7 7 -0.00 0.06 0.02 0.05 0.19 0.09 -0.02 -0.01 -0.01 8 7 0.00 0.08 0.01 -0.08 -0.06 0.07 0.01 0.04 -0.01 9 7 -0.11 0.12 -0.16 0.01 0.00 0.04 0.10 0.02 0.36 10 6 -0.02 -0.01 -0.04 0.02 0.00 -0.08 0.02 0.01 0.02 11 6 0.07 0.02 -0.06 -0.02 0.02 0.05 0.01 -0.00 -0.00 12 6 -0.08 -0.01 -0.04 0.03 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.09 -0.03 0.02 -0.01 -0.08 0.05 -0.03 -0.01 14 6 0.24 0.09 -0.10 -0.09 -0.14 0.18 0.19 0.10 -0.07 15 6 0.03 0.06 0.03 -0.02 0.03 0.03 -0.04 0.01 0.08 16 6 -0.02 -0.03 -0.02 0.05 0.00 -0.05 0.06 -0.02 0.00 17 6 -0.03 -0.16 -0.04 -0.00 -0.04 -0.07 0.06 -0.09 -0.01 18 6 0.05 -0.02 0.09 -0.01 0.01 0.00 -0.06 0.08 0.01 19 6 -0.04 0.03 0.01 0.04 0.01 -0.01 0.05 0.01 0.02 20 6 -0.04 -0.12 -0.02 -0.02 -0.04 -0.03 0.06 -0.09 -0.00 21 6 -0.08 0.00 -0.04 -0.09 -0.14 -0.05 -0.01 0.04 -0.00 22 6 0.02 -0.06 0.07 0.01 -0.01 -0.00 -0.00 0.03 0.01 23 6 -0.05 0.01 0.01 0.01 -0.00 0.00 0.05 -0.00 0.02 24 6 0.06 -0.06 0.09 -0.01 0.00 -0.01 -0.09 0.04 -0.07 25 6 0.05 0.11 0.05 0.01 0.14 0.15 -0.00 0.01 -0.01 26 6 0.09 -0.06 0.05 -0.01 -0.00 -0.01 -0.08 0.00 -0.11 27 6 0.03 -0.08 0.08 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.05 0.01 -0.01 -0.01 -0.01 -0.10 -0.05 -0.15 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.07 -0.14 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.07 -0.16 31 6 -0.03 0.03 -0.05 -0.01 -0.00 0.01 -0.06 -0.03 -0.00 32 1 0.06 -0.07 -0.12 -0.04 0.15 0.11 -0.04 -0.07 -0.09 33 1 -0.08 0.01 -0.02 0.03 0.08 -0.19 -0.03 0.02 0.05 34 1 -0.09 -0.02 -0.05 0.12 0.03 -0.09 -0.04 0.01 0.02 35 1 0.30 0.16 -0.00 -0.12 -0.25 0.08 0.32 0.15 0.09 36 1 0.29 0.08 -0.21 -0.11 -0.21 0.25 0.27 0.15 -0.24 37 1 0.24 0.09 -0.12 -0.07 -0.10 0.30 0.12 0.06 -0.09 38 1 -0.08 0.04 -0.02 0.08 -0.06 -0.12 0.00 0.03 0.04 39 1 -0.03 -0.21 -0.05 -0.03 -0.06 -0.10 0.07 -0.12 -0.02 40 1 -0.04 0.11 0.03 0.07 0.03 0.02 0.05 0.05 0.02 41 1 -0.05 -0.15 -0.02 -0.05 -0.05 -0.02 0.05 -0.13 -0.00 42 1 -0.13 -0.04 -0.08 -0.13 -0.27 -0.13 -0.02 0.05 0.01 43 1 0.00 -0.11 0.09 0.03 -0.04 -0.01 0.03 0.00 -0.01 44 1 0.11 0.17 0.10 0.04 0.26 0.27 0.01 0.01 -0.02 45 1 0.12 -0.04 0.06 -0.01 0.00 -0.01 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 -0.01 -0.06 47 1 0.08 -0.04 -0.01 -0.01 -0.01 -0.01 -0.08 -0.05 -0.18 48 1 -0.02 -0.08 0.04 -0.01 -0.01 -0.01 -0.15 -0.09 -0.15 13 14 15 A A A Frequencies -- 143.9444 159.9403 184.1397 Red. masses -- 8.0717 6.2794 7.0974 Frc consts -- 0.0985 0.0946 0.1418 IR Inten -- 4.0382 2.1774 0.5784 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.04 0.06 0.10 -0.02 0.04 -0.00 2 9 -0.12 0.06 0.00 -0.09 0.07 -0.00 -0.09 -0.20 0.05 3 9 -0.05 -0.12 -0.07 -0.06 -0.10 -0.03 -0.02 0.15 -0.09 4 8 -0.08 -0.07 -0.09 -0.05 -0.05 -0.07 -0.12 0.05 -0.07 5 7 0.15 -0.02 0.03 0.03 -0.00 -0.03 0.25 0.16 0.04 6 7 -0.04 0.25 0.08 0.04 -0.14 0.05 -0.01 0.03 -0.00 7 7 0.09 -0.03 0.02 0.02 0.04 -0.01 0.09 0.14 -0.01 8 7 0.03 -0.16 0.01 -0.01 -0.04 0.02 -0.04 -0.14 0.00 9 7 -0.03 0.21 0.03 0.12 -0.17 0.10 -0.00 -0.04 0.01 10 6 -0.03 -0.02 -0.04 -0.02 -0.02 -0.03 -0.02 0.08 0.01 11 6 0.01 0.01 0.01 0.03 -0.00 0.01 -0.01 0.09 0.01 12 6 0.10 -0.05 -0.04 0.03 0.00 -0.07 0.17 0.10 -0.04 13 6 -0.07 0.05 0.01 -0.05 0.02 -0.01 -0.03 0.01 0.08 14 6 0.11 -0.03 0.04 0.19 0.03 -0.01 -0.05 0.09 0.02 15 6 -0.01 0.10 0.05 0.01 -0.01 0.08 -0.01 0.06 0.00 16 6 -0.08 0.03 -0.01 -0.06 0.03 -0.01 -0.05 -0.08 0.05 17 6 -0.09 0.15 0.02 -0.08 0.12 0.01 0.03 -0.15 0.05 18 6 -0.03 0.21 0.06 0.07 -0.18 0.01 0.00 -0.04 -0.01 19 6 -0.08 -0.01 -0.03 -0.06 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.09 0.16 0.00 -0.09 0.13 0.01 0.06 -0.20 -0.01 21 6 0.11 -0.10 0.02 0.02 -0.05 -0.02 0.18 -0.01 0.04 22 6 -0.00 0.10 0.04 0.08 -0.13 0.03 0.00 -0.06 -0.01 23 6 -0.08 0.01 -0.03 -0.07 0.01 -0.02 -0.01 -0.04 -0.03 24 6 -0.00 0.10 0.03 0.04 -0.11 -0.02 0.00 -0.04 -0.01 25 6 0.02 -0.11 0.01 -0.01 0.02 0.03 -0.09 -0.05 -0.03 26 6 0.02 -0.01 -0.00 0.05 -0.00 -0.04 -0.00 -0.02 -0.00 27 6 0.02 -0.01 -0.00 -0.03 -0.03 -0.00 -0.01 -0.02 0.00 28 6 0.04 -0.15 -0.05 -0.01 0.14 -0.05 -0.01 0.03 0.00 29 6 0.05 -0.15 -0.04 -0.08 0.11 -0.02 -0.02 0.02 0.01 30 6 0.05 -0.18 -0.05 -0.06 0.16 -0.05 -0.03 0.04 0.01 31 6 0.02 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.01 32 1 0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.01 0.11 0.03 33 1 0.12 -0.10 -0.12 0.04 -0.01 -0.12 0.20 -0.01 -0.14 34 1 0.16 -0.05 -0.03 0.08 0.01 -0.05 0.21 0.14 -0.00 35 1 0.18 -0.05 0.10 0.37 0.01 0.15 -0.09 0.09 -0.01 36 1 0.15 -0.02 -0.05 0.28 0.14 -0.22 -0.07 0.07 0.06 37 1 0.06 -0.03 0.10 0.05 -0.01 0.02 -0.03 0.09 0.01 38 1 -0.00 -0.06 -0.06 -0.02 -0.05 -0.07 -0.11 0.06 -0.06 39 1 -0.10 0.20 0.02 -0.10 0.16 0.00 0.06 -0.21 0.07 40 1 -0.07 -0.07 -0.04 -0.05 -0.05 -0.02 -0.08 -0.03 -0.04 41 1 -0.08 0.22 0.00 -0.09 0.19 0.01 0.11 -0.28 -0.04 42 1 0.15 -0.12 0.03 0.03 -0.09 -0.03 0.28 -0.05 0.06 43 1 0.01 0.02 0.03 0.10 -0.13 0.01 0.01 -0.11 -0.02 44 1 -0.04 -0.12 -0.00 -0.02 0.05 0.06 -0.25 -0.11 -0.06 45 1 0.01 0.03 0.01 0.11 -0.02 -0.05 0.00 -0.02 -0.00 46 1 0.02 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.04 0.00 47 1 0.05 -0.20 -0.06 0.01 0.20 -0.08 -0.01 0.04 0.00 48 1 0.06 -0.19 -0.06 -0.14 0.14 -0.01 -0.03 0.03 0.01 16 17 18 A A A Frequencies -- 201.4215 206.9984 227.8742 Red. masses -- 4.2327 3.9009 1.6377 Frc consts -- 0.1012 0.0985 0.0501 IR Inten -- 3.1037 2.0656 0.3159 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 -0.00 0.07 0.03 0.04 0.00 0.02 -0.02 2 9 -0.08 -0.00 0.12 0.05 -0.01 -0.04 -0.02 0.04 0.04 3 9 0.08 0.01 -0.08 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.02 -0.11 -0.03 0.02 -0.00 0.02 -0.02 -0.00 -0.01 5 7 -0.04 0.02 -0.13 0.02 0.00 0.05 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.03 -0.11 0.04 -0.03 -0.01 0.05 -0.02 7 7 -0.06 0.13 -0.06 0.02 -0.03 0.03 -0.01 -0.00 -0.02 8 7 -0.04 0.03 0.05 0.01 -0.01 -0.01 0.01 0.00 0.01 9 7 -0.04 0.03 -0.04 -0.10 -0.03 -0.12 -0.04 -0.03 -0.00 10 6 0.02 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.07 -0.00 -0.04 0.01 0.04 0.02 -0.00 -0.01 12 6 0.03 0.07 -0.08 -0.01 -0.01 0.03 0.01 -0.00 -0.02 13 6 0.01 -0.04 0.11 -0.00 0.02 -0.04 0.01 -0.02 0.03 14 6 0.03 0.01 -0.07 0.14 0.02 0.05 0.08 -0.02 0.01 15 6 0.01 -0.10 -0.01 -0.06 0.05 0.06 -0.00 0.05 -0.01 16 6 -0.01 -0.03 0.09 0.01 0.01 -0.03 0.01 -0.02 0.03 17 6 0.06 0.02 0.11 -0.01 -0.01 -0.04 0.02 0.01 0.03 18 6 -0.02 0.03 -0.03 -0.05 -0.01 -0.11 -0.01 -0.00 -0.03 19 6 -0.00 -0.03 0.02 0.01 0.02 -0.00 0.01 -0.04 0.01 20 6 0.08 0.06 0.05 -0.01 -0.03 -0.02 0.03 0.05 0.02 21 6 -0.03 -0.03 -0.06 0.01 0.01 0.02 -0.00 -0.02 -0.01 22 6 -0.01 0.09 -0.02 0.05 -0.03 -0.10 0.01 -0.03 -0.03 23 6 0.06 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.01 24 6 -0.03 0.04 -0.03 -0.06 -0.03 -0.12 -0.02 -0.02 -0.03 25 6 -0.05 0.13 0.04 0.01 -0.04 -0.01 0.01 0.01 0.01 26 6 -0.05 0.01 0.00 -0.13 -0.05 -0.02 -0.04 -0.03 -0.00 27 6 0.01 0.03 -0.03 0.02 -0.00 -0.10 -0.02 -0.02 -0.02 28 6 -0.02 -0.03 0.03 -0.08 -0.01 0.12 -0.04 -0.00 0.03 29 6 0.04 -0.01 0.00 0.08 0.03 0.03 -0.01 0.00 0.01 30 6 0.02 -0.04 0.03 0.01 0.02 0.13 -0.03 0.01 0.03 31 6 0.01 -0.03 0.03 0.00 0.00 0.11 -0.04 0.00 0.03 32 1 -0.00 -0.10 -0.03 -0.07 -0.00 -0.00 0.03 -0.02 -0.01 33 1 0.02 0.12 -0.13 -0.00 -0.03 0.03 0.00 0.01 -0.03 34 1 0.09 0.14 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.01 35 1 0.31 -0.11 0.13 0.44 -0.08 0.28 -0.30 0.25 -0.20 36 1 0.11 0.32 -0.31 0.26 0.22 -0.26 0.00 -0.48 0.30 37 1 -0.32 -0.12 -0.07 -0.14 -0.05 0.14 0.61 0.16 -0.04 38 1 -0.01 -0.12 -0.09 0.02 -0.00 0.02 -0.01 -0.00 0.00 39 1 0.09 0.03 0.14 -0.01 -0.02 -0.05 0.03 0.03 0.04 40 1 -0.04 -0.04 -0.01 0.02 0.02 0.00 0.00 -0.05 -0.01 41 1 0.11 0.10 0.04 -0.02 -0.05 -0.02 0.03 0.09 0.02 42 1 -0.01 -0.11 -0.09 0.01 0.03 0.03 -0.00 -0.03 -0.02 43 1 -0.01 0.17 -0.02 0.12 -0.06 -0.15 0.02 -0.06 -0.04 44 1 -0.06 0.21 0.12 0.01 -0.07 -0.04 0.01 0.03 0.03 45 1 -0.08 0.00 -0.00 -0.23 -0.08 -0.03 -0.06 -0.04 -0.00 46 1 0.02 0.04 -0.05 0.07 0.01 -0.18 -0.01 -0.02 -0.03 47 1 -0.04 -0.06 0.06 -0.14 -0.03 0.20 -0.04 0.00 0.04 48 1 0.08 -0.02 0.00 0.18 0.05 0.04 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 241.5568 243.4812 279.0801 Red. masses -- 4.7622 4.1082 7.1547 Frc consts -- 0.1637 0.1435 0.3283 IR Inten -- 0.5872 0.2301 0.3535 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 0.04 0.10 -0.06 0.11 -0.09 -0.06 0.09 2 9 0.04 -0.21 -0.04 0.00 0.09 -0.06 0.08 0.02 0.01 3 9 0.01 -0.17 -0.03 -0.08 0.06 0.04 0.05 0.02 -0.04 4 8 0.00 -0.02 0.01 0.03 0.02 0.04 -0.03 -0.10 -0.01 5 7 0.01 0.02 -0.03 0.05 0.05 -0.01 -0.03 -0.06 -0.03 6 7 -0.01 -0.05 0.01 -0.01 -0.14 0.03 -0.14 0.18 0.11 7 7 -0.01 0.04 -0.02 0.01 0.06 -0.01 -0.01 -0.04 -0.02 8 7 -0.01 -0.00 0.01 -0.02 -0.01 0.00 0.03 -0.01 0.02 9 7 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.16 -0.08 -0.11 10 6 -0.00 -0.02 0.01 -0.00 0.01 0.02 -0.04 -0.03 0.02 11 6 -0.00 -0.03 0.01 -0.01 -0.04 0.02 -0.09 -0.02 0.02 12 6 -0.00 0.01 -0.01 0.02 0.03 -0.01 0.00 -0.02 -0.02 13 6 -0.01 0.04 0.00 -0.01 -0.01 -0.06 -0.01 0.00 0.01 14 6 0.01 0.03 -0.05 -0.07 0.10 -0.10 -0.11 0.12 -0.10 15 6 0.00 -0.05 0.03 0.00 -0.13 0.07 -0.11 0.03 0.08 16 6 -0.03 0.13 0.01 -0.01 -0.05 -0.07 0.01 -0.00 0.02 17 6 -0.01 0.00 -0.00 -0.05 -0.01 -0.05 0.02 0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.08 0.09 0.06 19 6 -0.07 0.37 0.04 0.00 -0.14 -0.05 0.01 -0.02 0.02 20 6 -0.01 -0.03 -0.01 -0.06 -0.01 -0.03 0.03 -0.01 0.01 21 6 0.01 -0.01 -0.01 0.03 0.01 0.00 -0.01 -0.05 -0.02 22 6 0.02 0.04 0.01 0.05 0.11 0.03 -0.10 0.07 0.06 23 6 -0.03 0.12 0.01 -0.05 -0.06 -0.02 0.04 -0.00 0.01 24 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.01 -0.11 -0.04 25 6 -0.02 0.03 0.01 -0.03 0.02 -0.01 0.03 -0.00 0.02 26 6 -0.02 0.01 -0.00 -0.04 0.03 -0.01 0.06 -0.15 -0.11 27 6 0.00 0.01 -0.01 0.01 0.04 -0.02 0.10 -0.16 -0.07 28 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.05 0.04 -0.04 29 6 0.01 -0.00 0.00 0.04 -0.00 -0.00 0.09 0.02 -0.01 30 6 0.01 -0.01 0.01 0.02 -0.04 0.02 0.09 0.22 0.01 31 6 0.01 -0.01 0.01 0.02 -0.03 0.02 0.11 0.21 -0.00 32 1 -0.01 -0.06 -0.02 -0.05 -0.07 -0.03 -0.11 -0.07 -0.03 33 1 0.00 -0.01 -0.00 0.03 -0.01 -0.04 -0.00 0.01 -0.08 34 1 -0.02 0.03 -0.01 0.04 0.07 0.01 0.06 0.00 -0.00 35 1 -0.27 0.26 -0.19 -0.38 0.38 -0.24 -0.22 0.28 -0.11 36 1 -0.06 -0.24 0.17 -0.16 -0.11 0.16 -0.15 0.13 -0.01 37 1 0.37 0.13 -0.16 0.29 0.17 -0.31 -0.02 0.10 -0.28 38 1 -0.01 -0.03 -0.01 0.02 0.01 0.03 0.03 -0.10 -0.03 39 1 0.00 -0.09 -0.02 -0.07 0.03 -0.07 0.04 -0.01 0.02 40 1 -0.08 0.42 0.05 0.03 -0.16 -0.03 -0.00 -0.02 0.00 41 1 0.02 -0.23 -0.03 -0.08 0.06 -0.02 0.02 -0.01 0.01 42 1 0.02 -0.03 -0.02 0.06 0.00 0.01 -0.02 -0.06 -0.03 43 1 0.03 0.09 0.00 0.07 0.24 0.01 -0.09 0.01 0.05 44 1 -0.04 0.04 0.02 -0.07 0.01 -0.01 0.06 0.03 0.05 45 1 -0.03 0.00 -0.01 -0.06 0.02 -0.01 0.11 -0.24 -0.14 46 1 0.01 0.02 -0.02 0.02 0.06 -0.04 0.14 -0.22 -0.14 47 1 -0.01 -0.02 0.02 -0.02 -0.04 0.04 0.02 0.03 -0.00 48 1 0.03 -0.00 0.00 0.07 -0.01 -0.00 0.05 0.02 -0.01 22 23 24 A A A Frequencies -- 284.4507 289.4777 304.7517 Red. masses -- 6.0588 5.0177 7.5923 Frc consts -- 0.2888 0.2477 0.4154 IR Inten -- 0.4499 0.0386 3.0404 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.01 -0.03 -0.03 -0.11 -0.08 -0.03 0.07 -0.05 2 9 -0.02 -0.01 0.00 -0.07 -0.01 -0.01 -0.20 -0.04 0.00 3 9 -0.01 -0.01 0.00 -0.05 -0.01 0.05 -0.09 -0.02 0.15 4 8 -0.04 0.05 -0.06 0.10 0.05 0.08 0.38 -0.15 0.21 5 7 -0.04 -0.06 -0.02 0.06 0.11 0.04 0.03 -0.02 -0.13 6 7 0.09 0.12 -0.00 0.03 -0.03 -0.03 -0.01 0.15 -0.01 7 7 -0.01 -0.06 -0.01 0.01 0.11 0.01 -0.01 0.05 -0.10 8 7 0.03 -0.00 0.01 -0.06 0.01 -0.02 0.02 -0.05 0.07 9 7 -0.13 -0.14 0.07 0.02 -0.07 -0.02 -0.02 -0.01 0.01 10 6 0.03 0.01 -0.03 0.03 0.01 0.02 0.07 -0.03 0.06 11 6 0.07 0.04 -0.02 0.03 -0.04 -0.01 -0.00 -0.01 0.04 12 6 0.00 -0.03 -0.02 -0.00 0.04 0.04 0.00 0.00 0.00 13 6 0.01 -0.02 -0.00 0.01 0.01 -0.01 0.04 0.03 -0.02 14 6 -0.17 0.06 -0.05 0.17 -0.16 0.09 -0.05 0.12 -0.06 15 6 0.11 0.03 -0.04 0.03 -0.07 -0.05 0.00 0.09 -0.02 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 18 6 0.06 0.11 0.02 -0.02 0.08 0.02 0.01 0.01 -0.01 19 6 -0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.06 20 6 -0.01 0.01 -0.00 -0.03 -0.00 -0.01 -0.03 -0.03 -0.03 21 6 -0.02 -0.04 -0.01 0.03 0.08 0.02 0.06 -0.10 -0.06 22 6 0.11 0.17 0.02 -0.09 0.23 0.04 0.02 -0.13 -0.04 23 6 -0.01 0.01 -0.00 -0.04 -0.01 -0.01 -0.04 -0.02 -0.02 24 6 0.05 -0.06 0.02 0.02 -0.05 -0.00 0.01 -0.01 0.01 25 6 0.04 -0.02 0.01 -0.07 0.03 -0.02 -0.02 0.05 0.04 26 6 0.02 -0.14 0.04 0.03 -0.11 -0.03 0.01 -0.00 0.01 27 6 -0.05 -0.14 0.00 0.02 -0.11 -0.02 -0.01 -0.01 0.01 28 6 -0.04 -0.01 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 29 6 -0.11 -0.04 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 30 6 -0.16 0.08 0.08 -0.02 0.11 0.02 -0.02 -0.00 0.00 31 6 -0.18 0.07 0.08 -0.02 0.11 0.02 -0.02 -0.00 0.00 32 1 0.10 0.08 0.03 0.03 -0.03 -0.00 0.05 -0.07 0.05 33 1 -0.01 0.02 -0.00 0.01 -0.02 0.09 0.01 -0.04 0.11 34 1 0.01 -0.07 -0.04 -0.07 0.07 0.03 -0.13 0.08 0.00 35 1 -0.11 -0.08 -0.08 0.22 -0.21 0.11 -0.07 0.19 -0.03 36 1 -0.23 0.35 -0.01 0.23 -0.33 0.00 -0.07 0.22 -0.04 37 1 -0.43 -0.05 -0.13 0.24 -0.08 0.27 -0.08 0.06 -0.20 38 1 -0.05 0.05 -0.02 0.06 0.04 0.06 0.38 -0.17 -0.01 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.02 -0.00 -0.04 40 1 0.00 0.03 -0.00 0.01 -0.01 -0.01 0.04 0.01 -0.03 41 1 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.04 -0.04 42 1 -0.03 -0.04 -0.02 0.06 0.08 0.04 0.12 -0.20 -0.08 43 1 0.12 0.21 0.01 -0.14 0.35 0.08 0.03 -0.26 -0.05 44 1 0.07 0.00 0.02 -0.13 -0.01 -0.05 -0.07 0.12 0.12 45 1 0.01 -0.22 0.01 0.05 -0.19 -0.06 0.01 0.02 0.02 46 1 -0.08 -0.21 0.05 0.03 -0.16 -0.03 -0.01 -0.01 0.02 47 1 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 48 1 -0.09 -0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 318.0721 340.7123 365.7224 Red. masses -- 7.5911 6.8667 5.6717 Frc consts -- 0.4525 0.4696 0.4470 IR Inten -- 1.1919 6.4154 1.7066 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.02 0.00 -0.03 -0.02 2 9 -0.24 -0.06 0.09 0.21 0.08 -0.06 0.05 -0.04 0.00 3 9 0.01 -0.01 0.15 -0.02 -0.00 -0.17 -0.09 0.09 -0.17 4 8 0.01 0.37 -0.08 -0.04 0.24 0.24 0.15 -0.01 -0.02 5 7 -0.03 -0.12 -0.13 0.07 -0.05 -0.20 -0.10 -0.11 -0.02 6 7 -0.05 -0.06 0.06 -0.00 0.02 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.09 -0.01 0.06 -0.16 -0.04 -0.13 -0.00 8 7 0.08 -0.04 0.04 0.06 -0.09 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.09 0.10 -0.12 -0.06 -0.04 0.10 0.07 0.09 -0.01 11 6 0.01 0.08 -0.08 -0.00 -0.03 0.03 -0.01 0.07 0.01 12 6 -0.01 -0.06 -0.04 -0.05 -0.05 0.05 0.13 0.07 -0.03 13 6 0.06 0.05 0.01 -0.04 -0.08 0.00 -0.03 0.23 0.06 14 6 -0.03 -0.08 0.05 -0.00 -0.04 0.04 0.06 0.04 0.06 15 6 -0.04 -0.04 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.02 0.01 -0.04 -0.03 0.00 -0.04 0.08 0.03 17 6 0.03 0.03 0.01 -0.04 -0.03 0.01 -0.08 0.13 0.07 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.07 0.03 -0.05 -0.08 -0.00 0.08 -0.07 -0.05 0.06 20 6 0.04 -0.02 -0.03 -0.05 0.03 0.07 -0.04 -0.20 0.08 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.10 -0.08 -0.06 -0.02 22 6 -0.02 0.01 0.03 0.00 -0.01 -0.01 -0.02 0.07 0.01 23 6 0.05 0.00 -0.02 -0.07 0.00 0.05 -0.10 -0.12 0.04 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.04 -0.00 0.02 -0.02 0.05 0.03 0.07 -0.01 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.01 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.22 -0.10 0.03 -0.05 0.04 -0.04 0.12 0.01 33 1 -0.02 -0.04 0.16 -0.02 -0.18 0.10 0.08 0.27 -0.19 34 1 -0.18 -0.14 -0.13 -0.20 0.16 0.09 0.34 0.02 0.01 35 1 0.00 -0.22 -0.01 0.09 -0.11 0.09 0.05 0.06 0.06 36 1 -0.03 -0.10 0.07 0.02 0.05 -0.04 0.08 -0.08 0.04 37 1 -0.08 -0.06 0.19 -0.12 -0.07 0.07 0.15 0.09 0.13 38 1 -0.13 0.37 0.09 -0.26 0.20 0.27 0.22 0.00 -0.05 39 1 0.04 0.06 0.02 -0.05 -0.01 0.00 -0.13 0.18 0.04 40 1 0.06 0.04 -0.05 -0.07 0.02 0.10 -0.00 -0.07 0.11 41 1 0.07 -0.04 -0.05 -0.09 0.06 0.09 -0.02 -0.33 0.06 42 1 0.04 -0.18 -0.09 0.22 -0.27 -0.12 -0.13 -0.06 -0.05 43 1 -0.01 0.05 0.03 0.00 -0.03 -0.01 -0.04 0.13 0.02 44 1 0.06 0.06 0.08 -0.09 0.15 0.13 0.17 0.03 0.05 45 1 -0.07 0.00 -0.05 0.02 0.00 0.01 -0.00 -0.01 -0.00 46 1 0.04 0.04 -0.10 -0.00 -0.01 0.02 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.01 0.01 -0.01 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 392.8146 404.4811 409.5484 Red. masses -- 6.0498 4.8130 3.0045 Frc consts -- 0.5500 0.4639 0.2969 IR Inten -- 0.9354 3.7958 0.0607 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 -0.08 0.07 0.05 0.05 0.00 0.00 0.01 2 9 0.00 -0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.00 3 9 0.04 0.01 0.19 0.04 0.08 0.04 0.00 0.01 -0.00 4 8 -0.21 -0.07 0.05 -0.06 -0.03 0.01 0.00 -0.00 -0.00 5 7 -0.01 -0.06 -0.08 0.03 0.04 -0.02 0.00 0.01 0.00 6 7 -0.00 -0.09 -0.08 -0.05 0.07 0.01 -0.00 0.00 0.00 7 7 -0.01 -0.05 -0.06 -0.01 0.06 -0.02 0.00 0.01 -0.00 8 7 0.06 -0.04 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 10 6 -0.11 0.00 0.11 -0.06 -0.04 -0.00 -0.00 -0.00 -0.01 11 6 -0.08 0.06 0.16 -0.05 -0.14 -0.11 -0.00 -0.01 -0.01 12 6 -0.01 0.01 0.03 -0.09 -0.06 0.04 -0.01 -0.01 0.00 13 6 -0.05 0.09 0.00 -0.06 0.19 0.02 -0.00 0.01 -0.00 14 6 0.06 0.17 0.14 0.01 -0.19 -0.13 -0.00 -0.01 -0.01 15 6 -0.01 0.03 -0.00 -0.04 -0.04 -0.01 -0.01 0.00 0.00 16 6 -0.02 0.04 -0.02 -0.02 0.09 0.03 0.00 0.00 0.00 17 6 0.05 0.09 -0.04 -0.02 0.20 0.01 -0.00 0.01 0.00 18 6 -0.01 -0.03 -0.05 -0.01 0.03 -0.02 0.00 -0.01 -0.00 19 6 0.04 0.00 -0.09 0.02 -0.02 0.00 0.00 -0.00 0.01 20 6 0.08 -0.04 -0.13 0.05 -0.17 -0.05 0.00 -0.01 0.00 21 6 0.02 -0.10 -0.04 0.02 0.02 -0.01 0.00 0.00 0.00 22 6 -0.04 0.12 -0.03 0.06 -0.05 -0.04 0.01 -0.01 -0.00 23 6 0.10 -0.02 -0.09 0.07 -0.12 -0.02 0.00 -0.01 0.00 24 6 0.03 -0.03 0.04 0.03 -0.00 0.05 0.00 0.01 0.01 25 6 0.03 -0.00 0.03 -0.04 0.03 -0.00 -0.00 0.00 -0.00 26 6 0.05 -0.00 0.04 0.04 0.01 0.04 0.04 -0.19 -0.06 27 6 0.00 0.01 0.07 0.01 -0.04 0.05 -0.04 0.20 0.07 28 6 0.03 0.03 0.00 0.03 -0.02 -0.01 -0.03 0.20 0.06 29 6 -0.02 -0.01 0.02 -0.02 0.01 0.03 0.03 -0.20 -0.06 30 6 -0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 31 6 -0.02 -0.02 -0.05 -0.03 0.02 -0.03 0.00 -0.01 -0.01 32 1 -0.02 0.03 0.19 -0.04 -0.20 -0.15 -0.00 -0.01 -0.01 33 1 0.00 -0.01 -0.05 -0.07 -0.17 0.24 -0.01 -0.03 0.04 34 1 0.03 0.10 0.08 -0.30 -0.05 -0.02 -0.05 -0.02 -0.01 35 1 0.09 0.32 0.26 0.01 -0.22 -0.14 -0.00 -0.02 -0.01 36 1 0.13 0.11 0.02 0.01 -0.24 -0.13 -0.00 -0.02 -0.01 37 1 0.16 0.19 0.09 0.02 -0.17 -0.07 -0.00 -0.01 -0.01 38 1 -0.20 -0.07 0.01 0.01 -0.01 0.05 0.01 -0.00 -0.01 39 1 0.10 0.11 0.02 -0.01 0.30 0.04 -0.00 0.01 0.00 40 1 -0.05 -0.00 -0.17 -0.02 -0.00 -0.03 0.00 -0.00 0.01 41 1 0.13 -0.09 -0.15 0.05 -0.28 -0.06 -0.00 -0.01 0.00 42 1 0.04 -0.16 -0.07 0.05 0.00 -0.01 0.01 0.00 0.00 43 1 -0.06 0.23 -0.02 0.11 -0.11 -0.08 0.00 0.03 -0.00 44 1 0.05 0.06 0.08 -0.08 0.03 0.00 -0.01 -0.00 -0.00 45 1 0.08 0.00 0.04 0.07 0.05 0.06 0.08 -0.44 -0.14 46 1 -0.02 0.02 0.10 -0.00 -0.08 0.06 -0.07 0.41 0.13 47 1 0.04 0.07 -0.02 0.06 -0.03 -0.04 -0.07 0.41 0.13 48 1 -0.06 -0.00 0.02 -0.05 0.02 0.03 0.08 -0.43 -0.14 31 32 33 A A A Frequencies -- 423.3050 443.7412 465.8845 Red. masses -- 2.5173 5.6197 5.5195 Frc consts -- 0.2658 0.6520 0.7058 IR Inten -- 1.7142 0.0663 0.4966 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.08 0.00 -0.03 0.02 0.04 -0.00 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.05 -0.02 0.07 -0.02 0.03 0.03 0.01 -0.01 -0.01 4 8 -0.06 0.06 0.09 -0.08 -0.07 -0.01 0.01 0.01 -0.02 5 7 -0.04 -0.03 0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.00 6 7 -0.00 0.05 0.02 0.20 -0.05 0.10 -0.04 -0.12 -0.07 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 9 7 0.00 -0.01 -0.01 -0.04 -0.04 -0.04 0.04 -0.12 -0.03 10 6 0.00 -0.03 0.08 -0.00 -0.02 0.05 0.00 0.03 -0.02 11 6 0.02 -0.08 -0.03 0.12 0.02 0.02 -0.06 0.02 0.03 12 6 0.17 0.10 -0.01 -0.05 -0.02 0.05 -0.01 -0.00 -0.01 13 6 0.00 -0.00 0.03 -0.01 0.03 0.02 -0.00 0.02 -0.01 14 6 -0.00 -0.09 -0.05 -0.01 0.02 0.02 0.02 0.04 0.04 15 6 0.01 -0.04 -0.01 0.13 0.01 -0.02 -0.03 -0.06 -0.00 16 6 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.03 0.00 17 6 0.02 -0.00 0.02 -0.01 0.13 0.02 0.00 -0.06 -0.02 18 6 -0.00 0.02 0.01 0.11 0.00 0.16 -0.05 0.05 -0.05 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.02 0.01 -0.03 0.01 20 6 0.02 0.01 -0.04 0.03 -0.08 -0.03 -0.01 0.03 0.02 21 6 -0.05 0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 22 6 0.02 -0.06 -0.00 0.02 -0.10 0.16 0.02 -0.12 -0.09 23 6 -0.01 0.01 -0.06 0.01 -0.07 -0.03 -0.00 0.03 0.02 24 6 -0.01 0.02 0.00 -0.05 0.14 -0.11 -0.04 0.28 0.14 25 6 0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 26 6 -0.00 -0.01 -0.01 -0.10 0.01 -0.11 0.03 0.03 0.05 27 6 -0.00 0.01 -0.01 -0.02 0.05 -0.18 0.00 0.02 0.07 28 6 -0.00 -0.01 -0.00 -0.06 -0.07 -0.02 0.06 -0.18 -0.06 29 6 0.01 -0.02 -0.01 0.06 -0.03 -0.10 0.02 -0.20 -0.02 30 6 -0.00 0.01 0.00 -0.01 0.03 0.04 -0.01 0.08 0.02 31 6 -0.00 0.02 0.01 0.02 0.07 0.16 -0.07 0.32 0.04 32 1 0.04 -0.12 -0.03 0.20 -0.01 0.07 -0.09 0.05 0.02 33 1 0.14 0.28 -0.45 -0.05 -0.08 0.22 -0.01 -0.01 0.03 34 1 0.59 0.22 0.18 -0.22 -0.02 0.00 -0.04 -0.03 -0.03 35 1 0.00 -0.12 -0.06 -0.04 -0.04 -0.04 0.04 0.11 0.09 36 1 -0.01 -0.06 -0.04 -0.06 0.11 0.10 0.05 -0.01 -0.02 37 1 -0.04 -0.10 -0.05 -0.07 -0.01 -0.01 0.08 0.07 0.04 38 1 -0.17 0.04 0.10 -0.05 -0.07 -0.03 0.02 0.01 -0.03 39 1 0.04 -0.01 0.03 -0.02 0.24 0.04 0.01 -0.13 -0.03 40 1 -0.04 0.01 -0.09 -0.04 0.11 -0.03 0.03 -0.10 0.01 41 1 0.08 0.02 -0.06 0.05 -0.10 -0.04 -0.03 0.02 0.02 42 1 -0.08 0.03 -0.01 0.03 -0.03 -0.01 -0.00 -0.01 -0.00 43 1 0.02 -0.11 -0.01 -0.11 -0.13 0.27 0.07 -0.10 -0.12 44 1 0.06 0.01 -0.01 -0.03 0.02 0.02 0.01 -0.00 0.01 45 1 -0.00 -0.03 -0.02 -0.21 -0.08 -0.14 0.10 -0.14 -0.00 46 1 0.00 0.00 -0.01 0.02 0.01 -0.25 0.02 -0.15 0.04 47 1 -0.00 -0.02 -0.00 -0.08 -0.18 0.01 0.11 -0.42 -0.15 48 1 0.02 -0.05 -0.02 0.19 -0.10 -0.12 0.02 -0.45 -0.11 34 35 36 A A A Frequencies -- 482.6127 518.4411 527.4369 Red. masses -- 3.2535 6.5088 5.0859 Frc consts -- 0.4465 1.0307 0.8336 IR Inten -- 5.0286 3.1017 15.0393 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 0.02 0.22 0.00 -0.02 0.13 3 9 -0.00 -0.02 0.01 -0.19 -0.03 0.02 0.16 0.03 0.01 4 8 -0.01 -0.03 0.00 0.07 0.00 -0.04 0.11 0.04 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 6 7 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.03 -0.02 -0.00 10 6 -0.01 0.03 0.02 0.03 0.03 -0.04 -0.18 -0.03 -0.08 11 6 -0.00 -0.00 -0.04 0.01 0.04 -0.03 -0.08 0.02 -0.04 12 6 -0.01 0.00 0.05 -0.04 -0.02 -0.00 -0.02 -0.03 -0.16 13 6 -0.04 0.20 0.04 -0.04 -0.04 0.13 -0.18 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.22 0.03 0.01 -0.04 0.19 -0.05 -0.00 0.11 17 6 0.03 -0.19 -0.02 -0.06 -0.03 0.13 -0.10 -0.01 -0.13 18 6 0.03 -0.00 0.03 -0.01 -0.01 -0.02 0.05 -0.04 0.05 19 6 0.02 -0.15 -0.03 0.03 0.04 -0.21 -0.02 -0.02 0.06 20 6 -0.01 0.10 0.00 -0.01 0.03 -0.23 -0.08 0.01 -0.14 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 22 6 0.01 0.00 0.04 -0.00 0.01 -0.02 0.02 0.03 0.07 23 6 -0.02 0.12 0.00 -0.07 0.02 -0.26 0.11 0.02 0.01 24 6 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.02 0.02 -0.02 25 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 26 6 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.00 0.02 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.01 0.07 32 1 0.01 -0.02 -0.04 -0.01 0.06 -0.03 -0.04 -0.01 -0.02 33 1 -0.01 -0.01 0.14 -0.04 -0.05 0.17 -0.00 -0.04 -0.59 34 1 -0.11 -0.00 0.01 -0.18 -0.09 -0.08 0.36 0.05 -0.01 35 1 0.01 -0.08 -0.05 -0.01 -0.03 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.01 0.02 0.02 -0.04 -0.07 37 1 0.01 -0.02 0.03 -0.00 0.01 0.04 -0.01 0.01 0.03 38 1 -0.14 -0.07 -0.14 0.21 0.04 0.02 0.14 0.05 0.14 39 1 0.11 -0.58 -0.06 0.06 0.00 0.26 -0.02 -0.00 -0.06 40 1 0.07 -0.57 -0.10 -0.19 0.06 -0.39 -0.15 -0.04 -0.07 41 1 0.02 0.01 -0.01 0.28 0.10 -0.32 -0.25 -0.03 -0.08 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 0.01 0.04 0.04 43 1 -0.01 -0.00 0.06 0.01 0.02 -0.03 -0.04 0.09 0.12 44 1 0.01 0.03 0.03 -0.01 -0.00 -0.00 0.01 -0.03 -0.03 45 1 -0.03 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 -0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.02 -0.03 47 1 -0.01 0.02 0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.03 48 1 0.02 0.03 -0.01 -0.01 -0.02 0.01 0.05 -0.00 -0.04 37 38 39 A A A Frequencies -- 540.2968 565.4814 570.2469 Red. masses -- 8.8306 6.9658 4.3004 Frc consts -- 1.5188 1.3124 0.8239 IR Inten -- 8.8486 0.9823 8.2812 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 -0.01 0.02 0.00 -0.03 0.02 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 3 9 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.02 4 8 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.04 0.00 0.02 -0.04 0.01 -0.03 0.00 0.02 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 7 0.27 0.10 -0.16 -0.09 -0.01 -0.12 0.04 -0.10 -0.02 10 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 11 6 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.03 0.03 -0.06 12 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 13 6 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.01 0.02 14 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 15 6 0.01 0.02 -0.02 -0.02 0.01 -0.00 -0.02 0.12 0.01 16 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 17 6 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.03 0.00 0.03 18 6 -0.08 -0.05 0.11 -0.01 -0.01 -0.04 0.02 -0.10 -0.02 19 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.00 0.00 20 6 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.03 0.00 0.02 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 -0.02 0.03 -0.04 -0.02 0.08 0.01 23 6 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.24 -0.08 0.11 0.09 -0.06 0.10 0.01 -0.16 -0.07 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.25 -0.05 0.01 0.06 0.00 0.11 -0.04 0.09 0.01 27 6 -0.16 -0.08 0.15 0.07 0.02 0.10 -0.04 0.10 0.02 28 6 -0.26 -0.03 -0.04 -0.11 0.02 -0.19 0.02 -0.05 0.01 29 6 -0.13 -0.07 0.15 -0.07 0.04 -0.23 0.02 -0.06 0.02 30 6 0.08 0.03 -0.06 -0.08 -0.03 -0.17 0.06 -0.24 -0.05 31 6 0.30 0.06 -0.05 0.22 -0.03 0.51 -0.08 0.32 0.02 32 1 0.03 -0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.06 33 1 -0.00 -0.00 -0.03 0.00 0.01 0.04 -0.00 0.01 0.03 34 1 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.02 35 1 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.12 -0.10 36 1 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.03 0.01 37 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.05 -0.02 0.03 38 1 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.07 -0.05 -0.08 39 1 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.04 0.01 0.03 40 1 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.02 -0.00 -0.00 0.04 0.01 0.01 0.06 0.01 0.02 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 43 1 0.05 0.01 0.13 0.02 0.02 -0.08 -0.02 0.12 0.01 44 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 45 1 -0.15 -0.04 0.01 0.25 0.14 0.16 -0.13 0.45 0.13 46 1 -0.12 -0.05 0.09 -0.04 0.04 0.28 -0.08 0.46 0.10 47 1 -0.37 -0.11 0.13 -0.02 0.17 -0.33 -0.06 0.26 0.15 48 1 -0.35 -0.10 0.13 -0.26 0.08 -0.22 -0.01 0.25 0.12 40 41 42 A A A Frequencies -- 583.9469 591.8413 615.7040 Red. masses -- 3.3820 1.7754 5.5047 Frc consts -- 0.6795 0.3664 1.2295 IR Inten -- 4.2082 62.9847 1.8697 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.04 0.00 0.03 -0.05 -0.06 -0.04 0.10 2 9 0.03 0.03 -0.12 0.00 -0.00 -0.01 0.01 -0.06 -0.02 3 9 0.02 -0.02 0.08 -0.01 -0.00 0.01 -0.01 0.05 0.01 4 8 0.04 -0.02 -0.02 -0.03 0.03 -0.04 -0.00 0.04 0.02 5 7 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 6 7 0.01 -0.04 -0.02 -0.01 0.03 0.05 0.04 0.03 -0.14 7 7 0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 0.05 0.04 8 7 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.03 0.00 -0.02 9 7 0.00 0.02 0.01 -0.01 -0.02 0.00 0.04 0.01 -0.01 10 6 -0.03 0.04 -0.02 0.01 -0.02 -0.02 0.01 -0.11 -0.02 11 6 -0.01 0.08 -0.09 -0.04 -0.06 0.07 0.18 -0.03 0.06 12 6 -0.02 0.01 -0.03 -0.00 -0.02 -0.05 -0.02 -0.08 -0.11 13 6 -0.06 -0.02 0.07 -0.00 0.01 0.01 0.01 -0.07 -0.00 14 6 -0.00 -0.03 -0.04 0.00 0.02 0.04 0.01 0.04 0.04 15 6 -0.03 0.13 -0.01 0.00 -0.13 0.01 0.12 0.07 -0.02 16 6 -0.15 -0.08 -0.03 -0.02 0.04 0.00 -0.06 0.32 0.04 17 6 0.11 -0.02 0.08 0.02 -0.02 0.01 0.01 -0.02 0.00 18 6 0.01 -0.04 -0.01 -0.00 0.04 0.03 -0.01 -0.01 -0.08 19 6 -0.17 -0.02 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 20 6 0.12 0.01 0.06 0.02 0.00 0.01 -0.00 0.05 0.01 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.03 22 6 -0.00 0.01 -0.01 0.02 -0.02 0.03 -0.06 0.01 -0.09 23 6 0.02 0.04 -0.01 -0.00 0.01 0.00 0.04 -0.25 -0.03 24 6 -0.01 0.06 0.02 0.01 -0.04 -0.02 -0.02 -0.00 0.02 25 6 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.05 -0.02 0.05 27 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 28 6 -0.00 -0.01 -0.00 0.02 0.01 0.01 -0.07 -0.02 -0.00 29 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 30 6 -0.01 0.07 0.02 0.01 -0.05 -0.01 -0.00 0.01 -0.01 31 6 0.02 -0.06 -0.02 -0.02 0.04 0.02 0.02 0.01 -0.04 32 1 0.00 0.05 -0.10 -0.07 -0.02 0.06 0.24 -0.03 0.12 33 1 -0.02 0.00 0.02 -0.00 -0.02 -0.03 -0.02 -0.06 -0.24 34 1 -0.04 -0.03 -0.05 0.01 -0.05 -0.06 0.11 -0.06 -0.06 35 1 0.01 -0.16 -0.10 0.02 0.14 0.12 -0.06 0.03 -0.03 36 1 -0.01 -0.08 -0.01 0.04 0.03 -0.03 -0.09 0.26 0.18 37 1 -0.04 0.00 0.11 0.05 0.01 -0.06 -0.11 -0.05 -0.13 38 1 0.61 0.12 0.26 0.69 0.24 0.51 0.10 0.09 0.25 39 1 0.18 0.02 0.16 0.05 0.01 0.04 0.01 0.06 0.02 40 1 -0.26 -0.01 -0.05 -0.01 -0.07 -0.01 -0.01 -0.06 -0.01 41 1 0.19 0.02 0.03 0.03 0.01 0.01 -0.05 0.40 0.06 42 1 0.02 -0.01 0.01 0.01 0.03 0.02 0.06 0.12 0.08 43 1 -0.01 0.15 -0.00 0.00 -0.16 0.04 0.02 0.09 -0.16 44 1 -0.01 -0.01 -0.00 -0.03 -0.02 -0.02 -0.04 -0.03 -0.04 45 1 0.02 -0.15 -0.05 -0.01 0.11 0.02 -0.03 -0.04 0.04 46 1 0.02 -0.14 -0.04 -0.01 0.10 0.01 0.01 -0.02 0.03 47 1 0.02 -0.15 -0.04 -0.00 0.12 0.04 -0.07 -0.05 0.00 48 1 0.02 -0.13 -0.04 0.01 0.10 0.03 -0.05 -0.03 -0.01 43 44 45 A A A Frequencies -- 620.5293 630.3911 641.9443 Red. masses -- 2.3666 5.3842 3.5253 Frc consts -- 0.5369 1.2606 0.8559 IR Inten -- 38.8414 7.1787 9.7628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 0.05 -0.00 -0.11 -0.01 -0.01 -0.02 2 9 -0.03 0.00 0.05 -0.02 -0.03 0.00 -0.00 0.02 -0.01 3 9 -0.01 -0.01 -0.04 -0.11 0.02 -0.03 -0.05 -0.03 -0.01 4 8 -0.10 -0.04 0.01 -0.05 0.00 0.01 0.02 0.05 0.02 5 7 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 -0.05 -0.03 6 7 0.03 0.00 -0.05 -0.05 -0.05 0.12 -0.00 -0.00 -0.00 7 7 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.05 0.07 0.06 8 7 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 9 7 0.02 0.01 -0.00 -0.04 -0.00 0.01 -0.00 0.00 0.00 10 6 -0.01 0.00 0.06 -0.01 -0.04 0.01 -0.00 -0.10 -0.04 11 6 0.05 -0.01 -0.01 -0.13 -0.05 -0.02 0.02 -0.08 0.07 12 6 0.02 0.05 0.06 -0.00 -0.02 -0.00 -0.04 -0.12 -0.13 13 6 0.03 0.04 -0.04 0.11 -0.03 0.00 0.04 0.01 0.02 14 6 0.00 -0.03 -0.03 -0.03 -0.05 -0.06 -0.01 0.01 0.02 15 6 0.02 0.11 -0.02 -0.17 0.22 0.10 -0.01 0.09 0.04 16 6 0.10 -0.04 -0.01 0.10 0.12 -0.02 0.03 -0.01 -0.01 17 6 -0.05 -0.01 -0.06 0.07 -0.06 0.04 0.04 0.11 0.06 18 6 0.01 -0.05 -0.03 0.03 -0.16 0.03 0.01 -0.05 -0.02 19 6 0.10 -0.00 -0.01 0.11 0.07 -0.04 0.04 -0.08 -0.03 20 6 -0.06 -0.03 -0.03 0.03 0.07 0.09 0.07 -0.11 0.04 21 6 0.00 -0.02 -0.01 0.01 0.01 0.01 0.04 0.07 0.05 22 6 -0.02 0.02 -0.02 0.03 0.04 0.08 -0.01 0.01 -0.00 23 6 -0.03 0.10 0.03 -0.03 -0.22 -0.03 -0.07 0.24 0.02 24 6 -0.01 0.01 0.01 0.00 0.05 -0.01 -0.00 0.01 0.00 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.02 0.01 0.02 0.05 0.06 -0.04 -0.00 0.02 0.01 27 6 -0.00 0.01 0.01 -0.02 0.03 -0.02 -0.00 0.01 0.00 28 6 -0.02 -0.02 -0.00 0.09 -0.01 -0.01 0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 30 6 -0.00 0.02 0.00 -0.01 0.05 0.03 -0.00 0.02 0.01 31 6 0.01 0.00 -0.02 -0.01 -0.04 0.04 0.00 -0.01 -0.00 32 1 0.11 -0.07 0.00 -0.17 -0.05 -0.05 0.03 -0.05 0.09 33 1 0.02 0.07 0.07 -0.00 -0.00 -0.07 -0.04 -0.09 -0.25 34 1 0.03 0.09 0.09 0.05 0.02 0.03 0.07 -0.11 -0.10 35 1 -0.01 -0.09 -0.08 0.00 0.02 0.00 -0.04 0.12 0.05 36 1 -0.03 0.02 0.03 0.01 -0.08 -0.13 -0.03 0.14 0.04 37 1 -0.05 -0.05 -0.02 0.01 -0.03 -0.06 -0.03 -0.05 -0.16 38 1 0.66 0.16 0.48 0.05 0.03 0.13 -0.32 -0.02 -0.04 39 1 -0.07 0.00 -0.08 0.01 0.04 0.01 0.04 -0.01 0.04 40 1 0.18 -0.07 0.04 0.22 0.20 0.11 0.13 -0.32 -0.02 41 1 -0.10 -0.16 -0.02 0.07 0.40 0.10 0.21 -0.48 -0.03 42 1 -0.00 -0.05 -0.03 0.03 0.03 0.02 0.10 0.17 0.11 43 1 -0.01 0.16 -0.03 -0.12 0.34 0.19 -0.04 0.15 0.02 44 1 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 45 1 -0.01 -0.05 -0.00 0.05 -0.07 -0.09 0.01 -0.03 -0.01 46 1 0.01 -0.04 -0.01 -0.00 -0.07 -0.06 0.00 -0.02 -0.01 47 1 -0.02 -0.08 -0.01 0.12 -0.16 -0.07 0.01 -0.06 -0.02 48 1 -0.01 -0.06 -0.02 0.07 -0.15 -0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.5493 679.8535 694.3740 Red. masses -- 7.3962 4.3734 4.1067 Frc consts -- 1.8899 1.1910 1.1666 IR Inten -- 0.5078 11.4183 4.9593 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.02 0.01 -0.01 0.03 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.08 -0.01 -0.02 4 8 -0.00 -0.00 0.00 0.03 0.04 -0.02 -0.02 -0.03 0.07 5 7 0.00 0.00 0.00 0.20 0.16 0.17 0.02 0.03 0.02 6 7 0.01 -0.03 0.08 -0.01 0.04 0.01 0.06 -0.15 -0.05 7 7 -0.00 -0.00 -0.00 -0.13 -0.07 -0.07 0.04 0.03 0.03 8 7 0.00 0.00 0.00 0.07 0.15 0.08 0.09 0.07 0.07 9 7 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.01 -0.06 -0.04 -0.10 -0.00 -0.01 11 6 -0.04 -0.00 -0.01 0.03 -0.07 0.06 -0.05 0.07 -0.06 12 6 -0.00 -0.00 -0.00 0.05 -0.09 -0.02 -0.07 -0.02 -0.08 13 6 0.01 0.01 0.00 0.00 -0.04 0.00 0.04 0.01 -0.00 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.02 -0.01 0.00 -0.01 15 6 -0.04 0.03 0.04 0.01 0.03 0.04 -0.02 0.09 -0.05 16 6 0.01 -0.01 -0.01 -0.03 0.04 0.01 0.07 0.01 -0.02 17 6 0.01 -0.01 0.01 0.01 0.03 0.01 0.07 0.01 0.02 18 6 0.01 -0.01 0.04 0.02 -0.08 -0.02 -0.05 0.24 0.05 19 6 0.01 0.01 -0.00 -0.02 -0.03 0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.01 0.02 -0.03 -0.00 0.06 0.00 0.07 21 6 -0.00 -0.00 -0.00 -0.17 -0.11 -0.15 -0.06 -0.07 -0.04 22 6 0.02 -0.01 0.06 -0.01 0.01 -0.00 0.01 -0.05 -0.00 23 6 -0.01 -0.02 -0.00 -0.00 0.04 0.00 -0.04 -0.01 0.00 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.06 -0.08 -0.06 26 6 -0.16 -0.11 0.28 -0.01 0.03 0.01 0.01 -0.09 -0.03 27 6 0.36 0.05 0.04 -0.00 0.02 0.01 0.00 -0.07 -0.02 28 6 -0.30 -0.05 -0.01 0.00 -0.02 -0.00 -0.01 0.06 0.02 29 6 0.20 0.12 -0.25 0.00 -0.02 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.01 -0.07 -0.01 0.03 0.01 0.02 -0.09 -0.03 31 6 -0.14 0.05 -0.23 0.00 -0.00 -0.00 0.00 0.02 0.01 32 1 -0.06 -0.00 -0.02 0.02 -0.04 0.07 -0.00 0.02 -0.04 33 1 -0.00 -0.00 -0.01 0.09 -0.25 -0.00 -0.05 -0.07 -0.26 34 1 0.00 0.00 0.00 0.03 -0.12 -0.05 0.08 0.02 -0.02 35 1 0.00 -0.00 -0.00 -0.03 0.10 0.04 0.03 -0.08 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.12 0.03 0.02 -0.09 -0.04 37 1 0.01 -0.00 -0.00 -0.02 -0.06 -0.15 0.00 0.05 0.14 38 1 -0.02 -0.01 -0.02 -0.05 0.04 0.06 0.00 -0.03 0.02 39 1 0.01 -0.01 0.00 0.02 0.04 0.02 0.06 0.00 0.00 40 1 0.02 0.04 0.02 -0.03 -0.12 -0.03 0.17 0.01 0.07 41 1 0.02 0.03 0.01 0.03 -0.07 -0.01 0.13 0.01 0.05 42 1 -0.00 -0.00 -0.00 -0.47 -0.32 -0.37 -0.15 -0.16 -0.13 43 1 -0.06 0.01 0.13 -0.05 0.19 0.03 0.11 -0.44 -0.08 44 1 0.00 -0.00 0.00 -0.09 -0.06 -0.09 -0.20 -0.22 -0.17 45 1 -0.08 -0.10 0.28 0.00 -0.03 -0.01 -0.01 0.06 0.02 46 1 0.34 0.04 0.08 0.00 -0.01 -0.00 -0.01 0.01 0.01 47 1 -0.27 -0.02 -0.06 0.02 -0.09 -0.03 -0.05 0.27 0.09 48 1 0.14 0.11 -0.26 0.01 -0.08 -0.03 -0.06 0.25 0.09 49 50 51 A A A Frequencies -- 701.0539 717.8771 724.4766 Red. masses -- 4.0719 5.5212 4.3022 Frc consts -- 1.1791 1.6764 1.3304 IR Inten -- 21.3845 6.5779 2.7752 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.01 -0.00 0.08 -0.02 -0.01 0.00 2 9 0.00 0.00 -0.00 -0.01 0.01 0.03 0.00 0.02 -0.00 3 9 0.03 0.01 0.01 -0.10 -0.01 -0.02 0.02 0.01 0.01 4 8 0.01 -0.00 -0.02 -0.02 -0.02 0.08 0.02 0.04 -0.04 5 7 -0.09 -0.07 -0.08 0.03 0.03 0.03 0.01 -0.04 -0.00 6 7 -0.02 0.08 0.02 0.06 0.17 -0.04 0.03 -0.03 -0.04 7 7 0.17 0.14 0.12 -0.02 -0.03 -0.01 -0.02 0.03 0.01 8 7 0.15 0.12 0.12 -0.01 -0.02 -0.01 -0.03 0.03 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.00 -0.01 10 6 0.04 0.02 0.02 -0.14 0.03 -0.03 0.03 -0.04 -0.02 11 6 0.01 -0.01 0.01 -0.11 0.05 -0.03 0.02 -0.13 0.09 12 6 -0.02 0.05 0.02 -0.09 -0.06 -0.14 0.07 -0.11 -0.01 13 6 -0.02 0.03 0.01 0.00 0.16 -0.00 -0.05 0.30 0.04 14 6 0.00 -0.00 0.00 -0.01 0.03 0.03 0.00 -0.02 0.02 15 6 0.01 -0.07 0.00 0.09 -0.18 -0.18 0.02 0.11 0.03 16 6 -0.02 -0.03 0.00 0.08 -0.12 -0.03 0.02 -0.24 -0.03 17 6 -0.03 -0.02 -0.00 0.12 -0.03 -0.02 -0.00 -0.09 -0.01 18 6 0.02 -0.11 -0.02 0.08 -0.14 -0.00 0.00 0.05 -0.00 19 6 -0.02 0.01 0.01 0.06 0.05 -0.00 -0.03 0.06 0.01 20 6 -0.03 0.02 -0.03 0.08 0.07 0.09 -0.03 0.12 0.00 21 6 -0.04 -0.07 -0.03 -0.00 -0.00 0.01 0.00 0.04 -0.01 22 6 -0.00 0.02 0.00 -0.01 0.06 0.03 0.01 -0.06 -0.02 23 6 0.02 -0.02 -0.00 -0.03 -0.07 -0.00 0.03 -0.11 -0.02 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.06 0.02 25 6 -0.14 -0.17 -0.12 0.03 0.01 0.01 -0.03 0.03 -0.01 26 6 -0.01 0.04 0.01 -0.04 0.07 0.03 0.00 -0.04 -0.00 27 6 -0.00 0.03 0.01 -0.03 0.07 0.01 -0.01 -0.05 -0.02 28 6 0.00 -0.03 -0.01 -0.02 -0.07 -0.01 -0.01 0.04 0.02 29 6 0.01 -0.03 -0.01 -0.00 -0.06 -0.02 -0.02 0.04 0.02 30 6 -0.01 0.04 0.01 -0.02 0.10 0.04 0.01 -0.08 -0.02 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 0.02 0.00 32 1 -0.00 0.00 -0.00 -0.01 0.04 0.05 0.05 -0.09 0.15 33 1 -0.05 0.16 0.09 -0.06 -0.16 -0.34 0.06 -0.09 0.09 34 1 -0.05 0.06 0.01 0.07 -0.05 -0.09 -0.01 -0.17 -0.05 35 1 0.00 0.00 0.00 0.10 0.06 0.14 -0.04 0.18 0.09 36 1 0.00 -0.00 0.00 0.11 -0.17 -0.17 -0.02 0.15 0.01 37 1 0.01 -0.00 -0.01 0.10 0.12 0.18 -0.00 -0.11 -0.27 38 1 -0.09 -0.03 -0.09 -0.02 -0.03 -0.02 -0.07 0.04 0.04 39 1 -0.02 -0.06 -0.01 0.14 -0.16 -0.04 0.05 -0.38 -0.04 40 1 -0.06 0.05 -0.02 0.13 0.23 0.11 -0.11 0.38 0.03 41 1 -0.05 0.00 -0.02 0.15 0.01 0.06 -0.01 -0.06 -0.02 42 1 -0.09 -0.15 -0.10 -0.02 -0.01 0.00 -0.03 0.07 -0.01 43 1 -0.04 0.17 0.03 0.04 -0.06 -0.01 -0.06 0.31 0.03 44 1 -0.45 -0.48 -0.37 0.07 0.05 0.05 -0.02 0.02 -0.03 45 1 -0.00 -0.02 -0.00 -0.07 0.03 0.02 -0.00 -0.08 -0.02 46 1 0.00 0.00 -0.00 -0.03 0.06 0.00 -0.01 -0.07 -0.01 47 1 0.02 -0.12 -0.04 -0.01 -0.23 -0.04 -0.02 0.12 0.04 48 1 0.03 -0.11 -0.04 0.04 -0.22 -0.07 -0.04 0.14 0.05 52 53 54 A A A Frequencies -- 736.8637 757.9093 777.6394 Red. masses -- 1.8753 7.2350 2.9671 Frc consts -- 0.5999 2.4486 1.0571 IR Inten -- 22.6133 1.0267 29.5056 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.02 -0.02 -0.00 -0.00 2 9 0.00 -0.00 0.01 -0.04 0.02 -0.22 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 -0.00 -0.01 0.05 0.01 0.02 -0.01 5 7 -0.00 0.01 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 6 7 -0.00 0.07 0.00 0.02 0.03 -0.01 0.02 -0.05 0.01 7 7 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.04 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.04 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.03 0.02 -0.01 10 6 -0.02 0.02 0.00 -0.03 -0.00 -0.02 -0.02 0.02 -0.01 11 6 -0.03 0.02 -0.01 -0.07 0.04 -0.04 0.01 -0.05 0.04 12 6 -0.03 0.03 -0.01 -0.02 -0.07 -0.07 -0.09 0.11 -0.05 13 6 0.01 -0.04 -0.01 0.03 -0.01 0.18 0.00 0.01 0.01 14 6 -0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.03 -0.02 15 6 0.01 -0.06 -0.04 0.00 -0.03 -0.07 0.00 0.03 0.03 16 6 0.00 0.03 0.00 0.08 0.01 -0.04 0.00 -0.00 -0.00 17 6 0.02 0.02 -0.01 -0.32 -0.11 0.40 -0.01 -0.01 0.03 18 6 0.02 -0.04 -0.00 0.01 -0.02 0.01 -0.01 0.18 0.01 19 6 0.00 -0.01 0.00 0.19 0.05 -0.14 0.01 0.00 -0.01 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 -0.00 0.00 0.01 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.03 22 6 0.03 -0.10 -0.01 0.00 -0.00 0.02 0.05 -0.13 -0.05 23 6 -0.01 0.01 0.00 0.04 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.01 0.10 0.03 -0.00 0.01 0.00 0.06 -0.14 -0.06 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.04 -0.03 0.01 26 6 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.06 27 6 0.01 -0.06 -0.02 0.00 -0.00 -0.01 -0.05 0.04 -0.01 28 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.02 -0.08 0.01 29 6 -0.01 0.06 0.02 0.00 0.01 0.00 -0.02 -0.07 -0.04 30 6 0.02 -0.12 -0.04 0.00 -0.01 -0.00 -0.04 0.12 0.05 31 6 -0.00 0.04 0.01 -0.00 0.00 -0.00 0.03 -0.03 -0.02 32 1 -0.02 0.03 -0.00 -0.04 0.05 -0.01 0.01 -0.05 0.05 33 1 -0.03 0.02 -0.04 -0.00 -0.12 -0.13 -0.09 0.10 -0.04 34 1 -0.01 0.04 -0.00 0.04 -0.09 -0.06 -0.08 0.12 -0.04 35 1 0.03 0.01 0.04 0.04 0.01 0.06 -0.01 0.04 0.01 36 1 0.03 -0.07 -0.06 0.05 -0.10 -0.09 -0.00 0.02 -0.02 37 1 0.03 0.04 0.06 0.05 0.08 0.13 0.01 -0.06 -0.12 38 1 0.00 -0.01 -0.03 0.09 0.01 0.07 -0.01 0.01 -0.03 39 1 0.01 0.06 -0.00 -0.32 -0.07 0.42 -0.01 -0.02 0.03 40 1 0.02 -0.05 0.00 0.25 0.05 -0.09 0.01 0.01 -0.00 41 1 0.01 0.02 0.01 0.07 0.04 -0.07 0.02 -0.01 -0.00 42 1 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.07 0.02 43 1 -0.18 0.85 0.14 -0.00 0.04 0.02 -0.15 0.68 0.10 44 1 0.01 -0.00 0.01 0.01 0.01 -0.00 0.04 -0.01 0.03 45 1 0.02 -0.22 -0.07 -0.00 -0.03 -0.01 -0.11 0.29 0.15 46 1 0.02 -0.15 -0.05 0.01 -0.02 -0.02 -0.13 0.31 0.13 47 1 -0.02 0.10 0.03 -0.01 -0.00 0.00 0.03 -0.01 0.01 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 -0.01 0.00 -0.02 55 56 57 A A A Frequencies -- 781.8738 783.1501 786.2650 Red. masses -- 3.8900 3.8875 4.1269 Frc consts -- 1.4011 1.4048 1.5032 IR Inten -- 2.5213 1.6653 17.5950 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 0.04 0.03 0.02 -0.04 -0.03 0.01 -0.05 2 9 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.02 -0.01 -0.03 -0.03 0.06 -0.04 -0.05 0.07 5 7 0.01 -0.11 -0.02 0.01 0.01 0.01 0.02 -0.05 0.00 6 7 0.04 -0.01 -0.06 -0.07 -0.00 0.00 -0.07 -0.02 0.14 7 7 -0.02 0.08 0.01 -0.01 -0.01 -0.00 -0.02 0.03 0.00 8 7 -0.06 0.08 -0.01 -0.00 -0.00 -0.00 -0.03 0.04 -0.01 9 7 -0.02 -0.00 0.01 -0.11 -0.03 0.05 0.08 0.03 -0.04 10 6 0.03 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.02 11 6 -0.13 0.06 -0.06 0.18 0.08 -0.05 0.11 0.15 -0.12 12 6 0.20 -0.18 0.13 -0.04 -0.03 -0.07 0.06 -0.14 -0.00 13 6 0.01 -0.06 -0.02 -0.01 0.07 0.01 -0.01 0.03 -0.00 14 6 -0.03 0.05 0.03 0.04 0.04 0.02 0.02 0.07 0.02 15 6 -0.01 0.02 -0.13 0.01 -0.07 0.07 -0.03 -0.11 0.14 16 6 -0.01 0.03 0.01 0.02 -0.03 -0.01 0.02 -0.01 -0.00 17 6 0.01 0.01 -0.04 0.00 0.00 -0.00 0.01 0.00 -0.02 18 6 -0.02 0.09 0.06 -0.13 0.01 0.02 0.04 0.03 -0.07 19 6 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.02 0.01 0.00 20 6 0.00 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.02 0.00 21 6 0.01 0.05 -0.06 -0.00 0.00 0.00 0.00 0.03 -0.03 22 6 0.02 -0.10 0.03 -0.03 -0.07 0.01 0.03 0.00 -0.09 23 6 -0.00 0.02 0.01 0.00 -0.03 -0.00 -0.00 -0.01 0.00 24 6 -0.01 -0.10 -0.02 -0.10 -0.08 0.04 0.09 0.02 -0.04 25 6 -0.07 0.05 -0.02 0.01 0.00 0.00 -0.03 0.03 -0.01 26 6 -0.01 0.03 -0.03 -0.00 0.06 -0.16 0.03 -0.03 0.14 27 6 0.02 0.02 0.02 0.13 0.00 0.11 -0.10 0.01 -0.07 28 6 0.00 -0.04 -0.04 0.01 0.02 -0.13 0.03 -0.03 0.10 29 6 0.03 -0.04 0.00 0.10 -0.03 0.08 -0.08 0.01 -0.07 30 6 -0.00 0.08 0.02 0.06 0.05 -0.02 -0.05 -0.01 0.02 31 6 -0.01 -0.03 -0.00 -0.08 -0.04 0.04 0.06 0.02 -0.02 32 1 -0.11 0.15 0.01 0.14 -0.05 -0.16 0.01 0.01 -0.28 33 1 0.19 -0.17 0.17 -0.03 -0.07 -0.16 0.07 -0.18 -0.11 34 1 0.14 -0.22 0.10 0.04 -0.03 -0.04 0.13 -0.15 0.02 35 1 0.08 0.08 0.15 -0.07 -0.26 -0.25 -0.05 -0.32 -0.27 36 1 0.09 -0.14 -0.17 -0.12 0.13 0.32 -0.11 0.03 0.30 37 1 0.09 0.14 0.18 -0.14 0.02 0.15 -0.13 0.11 0.33 38 1 0.01 -0.01 0.02 0.06 -0.02 0.05 0.09 -0.03 0.07 39 1 -0.02 0.14 -0.03 0.03 -0.15 -0.02 0.02 -0.08 -0.03 40 1 -0.02 -0.06 -0.01 0.03 0.06 0.02 0.03 0.04 0.02 41 1 -0.05 0.11 0.01 0.02 -0.13 -0.01 0.00 -0.08 -0.01 42 1 -0.02 0.14 -0.03 -0.02 -0.01 -0.01 -0.03 0.07 -0.02 43 1 -0.10 0.44 0.12 -0.08 0.36 0.05 -0.05 0.14 -0.03 44 1 -0.08 0.02 -0.06 0.01 0.01 0.01 -0.03 0.02 -0.02 45 1 -0.02 0.21 0.03 0.17 0.16 -0.13 -0.10 -0.08 0.13 46 1 0.01 0.23 0.04 0.22 0.14 -0.02 -0.19 -0.06 0.07 47 1 -0.02 0.00 -0.00 -0.04 0.01 -0.06 0.08 -0.01 0.02 48 1 0.01 0.01 0.02 0.00 -0.02 0.08 -0.01 0.01 -0.07 58 59 60 A A A Frequencies -- 843.6380 852.5673 853.9544 Red. masses -- 1.3802 1.4319 1.4198 Frc consts -- 0.5788 0.6132 0.6100 IR Inten -- 0.2229 44.6000 15.5081 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.01 0.06 0.01 -0.01 0.05 0.01 -0.00 0.01 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 0.00 16 6 0.01 -0.05 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 17 6 0.01 -0.06 -0.01 0.01 -0.03 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.05 -0.01 19 6 -0.01 0.10 0.01 0.02 -0.12 -0.02 0.00 -0.01 -0.00 20 6 0.02 -0.09 -0.01 0.02 -0.08 -0.01 0.00 -0.01 -0.00 21 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.00 23 6 -0.00 0.02 0.00 -0.02 0.10 0.01 -0.00 0.01 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.08 0.02 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.02 0.03 -0.00 0.00 0.01 37 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 38 1 -0.04 -0.02 -0.04 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 39 1 -0.07 0.40 0.04 -0.03 0.19 0.02 -0.00 0.02 0.00 40 1 0.10 -0.62 -0.08 -0.11 0.75 0.10 -0.01 0.06 0.01 41 1 -0.09 0.62 0.08 -0.09 0.56 0.07 -0.01 0.06 0.01 42 1 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.02 44 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 45 1 0.01 -0.01 -0.01 0.01 -0.06 -0.02 -0.11 0.64 0.22 46 1 0.00 -0.00 0.00 0.00 0.01 0.01 0.03 -0.17 -0.05 47 1 -0.00 -0.01 -0.00 0.00 -0.05 -0.02 -0.10 0.60 0.19 48 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.04 -0.17 -0.06 61 62 63 A A A Frequencies -- 879.5871 883.0367 883.5605 Red. masses -- 3.6924 1.6680 1.3361 Frc consts -- 1.6831 0.7663 0.6146 IR Inten -- 20.9533 20.8640 13.4552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.03 -0.01 -0.03 -0.01 -0.00 0.01 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.02 6 7 0.03 -0.02 0.07 0.00 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 7 -0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.02 9 7 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.05 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 12 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 15 6 0.02 -0.00 0.06 0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.10 0.07 -0.05 0.04 -0.05 -0.03 -0.01 0.00 0.00 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.10 -0.09 -0.08 22 6 0.30 0.07 -0.07 0.07 0.04 -0.02 -0.02 -0.01 0.00 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.03 -0.04 -0.03 -0.01 0.10 0.03 -0.00 -0.01 -0.00 25 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 26 6 -0.04 0.02 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.00 27 6 0.03 0.03 0.11 0.03 -0.09 -0.00 -0.00 0.01 -0.00 28 6 -0.09 -0.00 -0.08 -0.03 -0.01 -0.02 0.01 0.00 0.00 29 6 -0.00 0.03 0.14 0.02 -0.12 -0.00 -0.00 0.01 -0.01 30 6 0.03 -0.03 -0.03 -0.01 0.07 0.02 -0.00 -0.00 -0.00 31 6 -0.02 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 32 1 -0.08 0.05 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 33 1 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 34 1 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.01 35 1 0.02 0.03 0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 36 1 0.03 -0.08 -0.11 0.01 -0.02 -0.03 -0.00 0.01 0.01 37 1 0.04 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 38 1 0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 39 1 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 40 1 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.00 41 1 0.02 -0.08 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 42 1 0.07 0.07 0.06 0.06 0.06 0.05 0.57 0.58 0.51 43 1 0.49 0.15 -0.22 0.14 -0.02 -0.07 -0.03 -0.00 0.01 44 1 0.01 0.01 0.01 0.01 0.01 0.01 0.13 0.13 0.11 45 1 0.03 0.06 -0.06 -0.00 0.07 0.00 -0.00 -0.01 0.00 46 1 0.12 -0.35 -0.03 -0.08 0.53 0.18 0.00 -0.03 -0.01 47 1 -0.16 0.02 0.02 -0.06 0.07 0.02 0.01 -0.01 -0.00 48 1 -0.03 -0.50 -0.02 -0.16 0.70 0.25 0.01 -0.04 -0.02 64 65 66 A A A Frequencies -- 915.4757 929.1002 932.4451 Red. masses -- 1.3924 5.3112 2.4672 Frc consts -- 0.6876 2.7013 1.2638 IR Inten -- 2.3075 4.1876 5.8207 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.08 0.04 -0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.13 0.02 -0.24 -0.02 0.00 -0.02 7 7 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.05 -0.00 0.01 -0.12 -0.04 -0.02 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.00 0.01 0.02 0.02 -0.07 -0.11 -0.04 0.21 13 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.01 0.02 0.02 0.04 15 6 0.00 -0.00 -0.00 -0.02 0.00 -0.05 0.00 -0.02 -0.01 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 18 6 0.00 0.00 -0.00 -0.17 -0.06 0.09 -0.02 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.02 -0.01 -0.00 0.02 0.03 -0.00 -0.04 22 6 -0.00 0.00 -0.00 0.31 0.03 0.27 0.04 0.00 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.07 -0.02 0.03 -0.01 -0.00 0.00 25 6 -0.11 -0.11 -0.09 0.00 -0.00 -0.01 0.00 0.01 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.01 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.11 -0.02 0.08 0.01 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.04 -0.14 0.00 0.01 -0.02 30 6 0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.09 -0.09 0.05 -0.13 -0.04 33 1 -0.01 0.00 -0.03 0.02 0.01 0.12 -0.09 0.01 -0.44 34 1 0.03 0.02 0.04 -0.12 -0.07 -0.15 0.43 0.28 0.51 35 1 -0.00 0.00 0.00 -0.03 -0.11 -0.12 -0.04 -0.01 -0.04 36 1 -0.00 0.00 0.00 -0.06 0.09 0.19 -0.05 0.13 0.16 37 1 -0.00 -0.00 -0.00 -0.08 0.00 0.07 -0.06 -0.02 -0.02 38 1 0.00 0.00 -0.01 -0.04 -0.01 0.05 0.09 0.04 -0.12 39 1 -0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 -0.00 0.01 -0.00 -0.03 -0.01 -0.01 0.07 0.01 0.02 41 1 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.07 0.05 0.02 42 1 -0.13 -0.14 -0.12 -0.03 0.01 0.01 0.10 -0.03 -0.03 43 1 -0.00 0.00 -0.00 0.60 0.10 0.06 0.07 0.02 0.00 44 1 0.56 0.59 0.50 0.04 0.02 0.01 -0.12 -0.05 -0.02 45 1 -0.00 0.00 -0.00 0.07 -0.01 0.08 0.01 -0.00 0.01 46 1 0.00 0.00 0.00 -0.04 0.02 -0.07 -0.00 0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.16 0.09 0.02 0.02 0.01 0.00 48 1 -0.00 -0.00 0.00 0.10 0.08 -0.13 0.01 0.01 -0.02 67 68 69 A A A Frequencies -- 976.8195 977.7037 982.6488 Red. masses -- 4.4191 1.3312 2.0117 Frc consts -- 2.4844 0.7497 1.1445 IR Inten -- 7.1828 0.3440 7.3417 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 2 9 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 9 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 4 8 0.02 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 5 7 -0.06 0.03 0.08 -0.00 0.00 0.00 -0.02 -0.03 0.03 6 7 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 7 7 -0.12 0.10 0.02 -0.01 0.01 0.00 -0.05 0.05 0.01 8 7 0.27 -0.17 -0.10 0.02 -0.01 -0.01 0.09 -0.05 -0.04 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 0.06 -0.13 0.00 0.00 -0.00 -0.00 -0.08 0.12 -0.00 11 6 -0.03 -0.04 -0.07 -0.00 -0.00 -0.00 0.03 0.03 0.05 12 6 -0.03 0.00 0.04 -0.00 -0.00 0.00 0.02 -0.04 0.02 13 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 14 6 -0.01 0.08 0.05 -0.00 0.00 0.00 0.01 -0.07 -0.03 15 6 -0.03 0.01 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.04 16 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 17 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.02 -0.10 -0.01 18 6 0.03 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 19 6 -0.02 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 20 6 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.07 0.02 21 6 -0.03 -0.10 0.14 -0.00 -0.01 0.01 0.01 -0.03 0.04 22 6 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 25 6 -0.03 0.16 -0.16 -0.00 0.01 -0.01 -0.03 0.07 -0.06 26 6 0.00 -0.02 -0.01 -0.02 0.10 0.03 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 6 -0.02 0.02 -0.00 0.02 -0.11 -0.04 0.01 0.00 0.01 29 6 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.03 -0.16 -0.14 0.00 -0.00 -0.00 0.04 0.11 0.11 33 1 -0.05 0.08 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.04 34 1 0.05 0.06 0.09 0.00 0.00 0.00 0.06 -0.12 0.00 35 1 0.02 -0.07 -0.00 0.00 0.00 0.00 -0.03 0.06 -0.01 36 1 -0.02 -0.03 0.10 0.00 -0.00 0.00 0.00 0.06 -0.05 37 1 -0.04 0.14 0.27 0.00 0.00 0.00 0.02 -0.13 -0.24 38 1 -0.12 0.01 0.19 -0.00 0.00 0.01 0.06 -0.02 -0.19 39 1 0.05 -0.38 -0.06 0.00 -0.01 -0.00 -0.11 0.69 0.09 40 1 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 0.03 0.07 0.02 41 1 -0.07 0.26 0.03 -0.00 0.01 0.00 0.10 -0.42 -0.05 42 1 -0.27 0.14 0.17 -0.02 0.01 0.01 -0.12 0.07 0.04 43 1 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 -0.00 44 1 -0.19 0.27 -0.04 -0.01 0.02 -0.00 -0.08 0.11 -0.02 45 1 -0.02 0.10 0.03 0.10 -0.60 -0.20 0.00 0.02 0.01 46 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.12 -0.04 -0.12 0.70 0.22 0.02 -0.02 -0.00 48 1 -0.00 -0.02 0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 70 71 72 A A A Frequencies -- 992.7386 998.9908 1011.2919 Red. masses -- 1.7848 2.5036 1.3229 Frc consts -- 1.0363 1.4721 0.7971 IR Inten -- 9.6919 23.8052 0.4224 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.01 -0.00 0.03 0.03 -0.00 0.08 -0.00 -0.00 -0.00 3 9 0.03 0.00 0.01 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.02 -0.02 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 8 7 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 -0.09 0.01 0.04 0.02 0.01 0.00 -0.00 0.00 11 6 -0.03 -0.07 -0.06 0.02 0.06 0.03 0.00 0.01 0.00 12 6 -0.02 0.03 -0.02 -0.05 -0.04 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.07 0.02 -0.04 0.00 0.00 0.00 14 6 0.00 0.09 0.06 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 15 6 -0.03 0.02 -0.05 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.02 -0.03 -0.00 -0.05 0.00 0.00 -0.00 17 6 0.01 -0.10 -0.02 -0.03 0.02 -0.02 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.02 -0.05 -0.06 0.02 -0.18 -0.00 -0.00 0.00 20 6 -0.02 0.05 0.06 -0.02 -0.04 0.19 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 -0.04 -0.00 -0.03 0.00 0.00 0.00 24 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.03 0.01 25 6 0.01 -0.02 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 29 6 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.03 -0.28 -0.17 -0.02 0.27 0.11 -0.00 0.02 0.01 33 1 -0.03 0.06 0.03 -0.05 -0.00 -0.19 -0.00 -0.00 -0.01 34 1 -0.05 0.08 -0.01 0.14 -0.02 0.08 0.01 0.00 0.00 35 1 0.01 -0.11 -0.05 0.02 0.07 0.06 0.00 -0.00 0.00 36 1 -0.04 0.01 0.17 0.05 -0.07 -0.18 0.00 -0.01 -0.01 37 1 -0.07 0.14 0.28 0.07 -0.04 -0.11 0.01 0.00 0.00 38 1 -0.12 -0.00 0.11 0.05 -0.00 0.01 0.00 0.00 0.01 39 1 -0.23 0.64 -0.04 -0.30 -0.19 -0.34 0.00 0.01 0.00 40 1 -0.15 0.06 -0.14 -0.36 -0.01 -0.46 0.00 0.00 0.01 41 1 0.03 -0.34 0.02 -0.08 0.06 0.23 -0.00 -0.00 -0.00 42 1 0.04 -0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 43 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 0.03 -0.03 0.01 -0.04 0.01 0.01 -0.00 0.00 0.00 45 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.12 0.73 0.21 47 1 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.01 48 1 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.11 -0.57 -0.18 73 74 75 A A A Frequencies -- 1017.0877 1041.7006 1049.8584 Red. masses -- 2.5613 2.9959 2.3882 Frc consts -- 1.5611 1.9154 1.5509 IR Inten -- 27.6351 4.9952 42.7397 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.03 -0.08 5 7 0.01 0.04 0.03 -0.00 -0.00 0.01 0.02 -0.02 -0.01 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.06 0.02 0.02 -0.08 7 7 0.03 0.01 -0.06 0.01 0.00 -0.01 -0.07 -0.01 0.10 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.11 0.04 0.01 0.02 0.02 -0.03 0.05 0.12 11 6 0.02 0.09 0.00 -0.00 0.01 0.03 -0.04 -0.02 0.13 12 6 -0.12 -0.06 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.03 13 6 0.08 0.07 0.03 0.02 -0.00 0.00 0.02 -0.01 0.01 14 6 -0.07 -0.02 -0.06 0.01 -0.01 -0.02 -0.04 0.04 -0.12 15 6 0.03 0.01 0.04 0.00 -0.00 0.02 0.07 0.01 0.12 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.11 -0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.03 0.03 -0.13 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.06 -0.01 -0.06 22 6 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 0.00 0.00 -0.00 0.07 -0.04 0.18 -0.01 0.01 -0.02 27 6 0.00 0.01 0.01 -0.12 0.04 -0.16 0.01 -0.00 0.02 28 6 0.02 -0.00 0.01 -0.13 0.03 -0.17 0.01 -0.00 0.01 29 6 -0.00 0.00 -0.02 0.07 -0.05 0.19 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.40 0.13 -0.04 -0.01 -0.02 -0.01 -0.39 -0.05 33 1 -0.14 0.09 -0.30 -0.01 -0.01 -0.06 -0.00 -0.11 -0.09 34 1 0.23 0.07 0.16 0.05 -0.04 0.01 -0.01 0.01 -0.02 35 1 0.10 0.07 0.16 0.00 -0.05 -0.05 0.13 -0.36 -0.19 36 1 0.11 -0.25 -0.37 -0.01 -0.02 0.01 0.02 -0.40 -0.13 37 1 0.15 0.10 0.08 -0.02 -0.00 0.01 -0.04 0.22 0.47 38 1 -0.10 -0.01 0.15 0.02 0.00 -0.03 0.01 0.03 -0.06 39 1 0.00 0.28 0.09 -0.00 -0.01 -0.01 0.01 -0.04 -0.02 40 1 -0.00 0.01 0.18 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.00 -0.08 -0.16 -0.01 0.00 -0.01 -0.06 -0.00 0.01 42 1 0.02 -0.01 0.02 -0.00 0.01 0.00 0.09 -0.03 -0.06 43 1 0.03 0.01 -0.02 -0.09 -0.03 0.12 -0.11 -0.04 0.09 44 1 -0.06 0.01 0.04 -0.02 0.01 0.01 0.12 -0.03 -0.09 45 1 0.00 0.00 -0.00 0.42 0.00 0.20 -0.07 -0.01 -0.03 46 1 0.01 -0.05 -0.01 0.04 0.10 -0.41 0.01 -0.02 0.03 47 1 0.02 -0.00 0.01 0.02 0.14 -0.41 -0.01 -0.01 0.04 48 1 -0.01 0.04 -0.01 0.39 0.02 0.23 -0.05 0.00 -0.01 76 77 78 A A A Frequencies -- 1056.8226 1079.3734 1089.0080 Red. masses -- 3.4096 2.8349 2.2926 Frc consts -- 2.2436 1.9460 1.6019 IR Inten -- 19.6117 36.0432 25.9966 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.01 -0.01 0.00 -0.04 -0.02 0.03 0.01 0.01 -0.03 5 7 0.06 -0.01 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.01 -0.01 0.04 -0.02 -0.00 -0.02 0.05 -0.02 0.16 7 7 -0.16 -0.06 0.26 -0.05 -0.01 0.07 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.13 -0.07 0.07 0.15 0.03 -0.01 0.10 0.10 11 6 0.04 0.07 -0.05 -0.04 -0.05 -0.01 0.04 -0.06 0.00 12 6 -0.03 0.08 0.02 -0.10 -0.05 -0.01 -0.02 -0.03 -0.03 13 6 -0.05 0.03 -0.00 0.15 0.00 -0.00 0.06 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.09 -0.02 0.05 -0.02 0.02 0.01 15 6 -0.00 -0.01 -0.02 -0.07 0.00 -0.08 -0.03 0.03 -0.12 16 6 0.00 -0.01 0.02 0.00 0.01 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 18 6 -0.03 -0.01 0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.02 0.00 -0.02 -0.10 -0.02 0.07 -0.03 -0.01 0.01 20 6 0.01 0.00 0.03 -0.01 0.01 -0.08 -0.02 0.00 -0.03 21 6 0.14 -0.02 -0.13 0.08 -0.01 -0.08 0.01 -0.00 -0.01 22 6 0.01 0.00 -0.01 0.02 0.00 0.02 -0.03 0.01 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.06 0.02 -0.03 -0.09 -0.03 0.05 25 6 -0.05 0.05 -0.02 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.02 -0.01 0.03 27 6 -0.02 0.00 -0.02 0.02 -0.01 0.03 -0.04 0.01 -0.04 28 6 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.03 0.00 0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.02 0.03 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 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 0.07 0.31 0.11 -0.18 -0.02 -0.12 0.29 -0.22 0.14 33 1 -0.03 0.09 0.07 -0.11 0.04 -0.29 -0.01 -0.06 -0.10 34 1 -0.15 0.38 0.11 0.20 -0.11 0.05 0.05 -0.11 -0.05 35 1 -0.00 0.18 0.15 -0.13 0.02 -0.13 0.05 0.01 0.08 36 1 0.04 0.05 -0.12 -0.09 0.30 0.33 0.03 -0.07 -0.06 37 1 0.09 -0.04 -0.15 -0.11 -0.18 -0.23 0.03 0.07 0.10 38 1 -0.09 -0.01 0.17 0.13 -0.01 -0.17 0.07 0.01 -0.14 39 1 0.00 0.10 0.03 -0.12 -0.09 -0.10 -0.03 -0.05 -0.05 40 1 0.03 0.01 -0.01 -0.10 -0.03 0.09 -0.04 -0.01 0.01 41 1 0.03 -0.02 0.02 0.14 0.05 -0.13 -0.03 0.00 -0.02 42 1 0.30 -0.16 -0.15 0.18 -0.08 -0.08 0.02 0.00 -0.01 43 1 0.10 0.04 -0.09 -0.17 -0.07 0.18 0.49 0.18 -0.50 44 1 0.32 -0.10 -0.22 0.08 -0.02 -0.07 0.02 -0.01 -0.02 45 1 0.10 0.01 0.04 -0.14 -0.02 -0.04 0.25 0.04 0.06 46 1 0.01 0.02 -0.07 -0.02 -0.02 0.10 -0.00 0.03 -0.10 47 1 0.03 0.02 -0.06 -0.06 -0.02 0.05 0.06 0.02 -0.03 48 1 0.07 0.01 0.01 -0.09 -0.03 0.01 0.17 0.04 -0.03 79 80 81 A A A Frequencies -- 1126.0192 1137.5246 1145.6024 Red. masses -- 1.8567 1.8553 2.4331 Frc consts -- 1.3870 1.4144 1.8814 IR Inten -- 24.5075 12.3481 45.1360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 2 9 0.01 -0.00 0.05 0.00 -0.00 0.02 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.01 -0.01 0.03 -0.00 -0.00 0.01 -0.04 -0.03 0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.04 6 7 0.06 0.02 -0.01 -0.05 -0.01 -0.01 0.07 0.02 -0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.10 -0.05 0.06 -0.01 0.05 0.08 -0.11 11 6 -0.05 0.00 0.03 0.13 -0.09 -0.11 -0.01 -0.12 -0.10 12 6 0.03 0.03 0.04 0.01 0.01 0.00 -0.04 -0.00 0.03 13 6 0.02 0.01 -0.07 0.01 -0.00 -0.03 -0.01 -0.02 0.01 14 6 0.01 0.01 -0.02 -0.11 0.03 0.06 -0.05 0.04 0.07 15 6 0.06 -0.01 0.07 -0.01 0.02 0.03 0.08 0.02 0.14 16 6 -0.00 0.01 -0.07 0.00 0.01 -0.02 0.01 -0.00 0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.03 0.01 0.00 18 6 -0.02 -0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.01 0.01 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.01 20 6 0.06 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.01 -0.04 22 6 -0.04 -0.01 -0.02 0.04 0.00 0.03 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 24 6 -0.04 -0.02 0.03 0.01 0.01 -0.03 -0.02 -0.02 0.04 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 26 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.04 -0.00 -0.01 28 6 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.02 -0.04 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 32 1 -0.19 -0.02 -0.10 0.29 -0.12 0.02 -0.31 -0.07 -0.34 33 1 0.04 0.00 0.06 0.02 -0.02 -0.00 -0.10 0.26 -0.04 34 1 -0.05 0.05 0.02 -0.01 -0.04 -0.02 0.15 -0.20 0.00 35 1 -0.01 -0.09 -0.10 0.11 0.20 0.37 0.02 0.11 0.18 36 1 -0.02 -0.02 0.05 0.10 -0.16 -0.31 0.03 -0.04 -0.07 37 1 -0.06 0.00 0.04 0.19 0.16 0.12 0.06 0.08 0.06 38 1 -0.02 -0.00 0.06 0.11 0.00 -0.14 0.09 -0.02 -0.13 39 1 -0.27 -0.04 -0.15 -0.14 -0.04 -0.11 0.15 0.00 0.12 40 1 0.13 -0.01 0.23 0.05 -0.00 0.09 -0.15 -0.00 -0.17 41 1 0.71 0.15 -0.21 0.32 0.07 -0.09 -0.31 -0.06 0.10 42 1 -0.01 0.00 0.01 0.01 -0.00 0.00 0.13 -0.09 -0.05 43 1 0.17 0.08 -0.19 -0.21 -0.11 0.23 0.11 0.04 -0.14 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.05 0.03 0.02 45 1 0.13 0.02 0.01 -0.19 -0.04 0.01 0.24 0.04 -0.01 46 1 -0.01 0.01 -0.03 0.09 0.05 -0.09 -0.09 -0.03 0.07 47 1 -0.01 -0.01 0.03 0.10 0.06 -0.13 -0.11 -0.06 0.14 48 1 0.10 0.02 -0.02 -0.18 -0.04 0.02 0.22 0.05 -0.03 82 83 84 A A A Frequencies -- 1153.7327 1176.0709 1183.7090 Red. masses -- 1.4287 1.7477 1.8774 Frc consts -- 1.1205 1.4242 1.5499 IR Inten -- 2.0825 44.2233 7.3343 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.00 0.07 0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.08 6 7 -0.06 -0.01 -0.02 0.01 0.00 -0.01 -0.04 -0.01 0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 8 7 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.00 0.04 0.01 0.00 0.03 0.05 0.01 -0.09 11 6 0.05 0.01 -0.01 -0.01 -0.01 -0.04 0.03 -0.01 0.10 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 0.01 0.02 13 6 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.09 -0.01 -0.02 14 6 -0.02 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.03 -0.06 15 6 -0.03 -0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 -0.08 16 6 -0.00 0.00 -0.01 -0.09 0.00 -0.11 -0.03 -0.01 0.01 17 6 -0.01 -0.00 -0.00 0.05 0.00 0.01 -0.01 -0.00 -0.01 18 6 0.02 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.03 0.01 -0.08 0.03 0.01 -0.02 20 6 0.01 0.00 0.00 -0.04 -0.01 0.01 0.02 -0.00 0.03 21 6 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.07 -0.01 -0.07 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.06 -0.01 -0.00 -0.01 24 6 0.06 0.01 0.02 -0.01 -0.00 0.00 0.02 0.01 -0.01 25 6 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.03 0.02 0.02 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.03 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.15 0.00 0.08 -0.09 0.04 -0.08 0.20 -0.03 0.23 33 1 0.03 -0.08 0.00 -0.01 0.02 -0.02 -0.15 0.49 0.09 34 1 -0.04 0.05 -0.00 0.01 -0.04 -0.02 0.19 -0.42 -0.10 35 1 0.02 0.04 0.07 -0.02 0.06 0.04 0.07 -0.18 -0.11 36 1 0.02 -0.03 -0.08 0.00 0.04 0.00 -0.01 -0.13 0.00 37 1 0.05 0.02 0.01 0.01 -0.02 -0.04 -0.03 0.08 0.16 38 1 0.01 0.01 -0.02 -0.00 -0.00 -0.03 -0.09 -0.01 0.12 39 1 -0.05 -0.01 -0.04 0.25 0.02 0.21 0.00 0.01 0.01 40 1 0.05 0.00 0.05 0.63 0.03 0.53 0.18 0.01 0.12 41 1 0.10 0.02 -0.03 -0.30 -0.06 0.08 0.15 0.02 -0.00 42 1 -0.04 0.02 0.01 0.06 -0.06 0.01 0.20 -0.13 -0.08 43 1 -0.10 -0.04 0.11 0.01 0.00 -0.02 -0.03 -0.02 0.05 44 1 0.02 -0.01 -0.01 0.04 -0.01 -0.04 -0.20 0.10 0.12 45 1 0.37 0.07 -0.05 0.00 -0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.31 -0.17 0.40 0.01 0.01 -0.02 -0.03 -0.02 0.06 47 1 -0.32 -0.16 0.34 0.01 0.00 -0.00 -0.01 -0.00 0.00 48 1 0.41 0.08 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1195.7457 1213.1476 1217.5135 Red. masses -- 1.7020 1.2239 2.5737 Frc consts -- 1.4338 1.0613 2.2478 IR Inten -- 30.5625 1.8185 9.5921 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 3 9 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 5 7 0.05 -0.04 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 7 7 0.00 -0.02 0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 8 7 0.07 -0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.11 0.01 0.20 11 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.04 0.02 -0.07 12 6 -0.02 0.03 -0.02 0.00 0.00 0.00 -0.04 -0.04 -0.07 13 6 0.02 0.00 0.00 0.01 0.00 -0.00 -0.15 -0.03 0.04 14 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.04 0.04 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 16 6 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.02 0.10 17 6 0.01 0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 -0.09 18 6 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 19 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.08 0.02 -0.03 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 0.03 0.06 -0.10 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 0.01 25 6 -0.06 -0.06 0.14 0.00 -0.00 -0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.00 0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 0.00 0.02 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.08 -0.03 0.04 -0.01 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.02 0.00 -0.02 -0.00 0.00 0.00 -0.22 0.03 -0.23 33 1 -0.01 -0.00 -0.02 0.01 -0.02 -0.00 -0.10 0.15 0.01 34 1 -0.08 0.15 0.01 -0.01 0.02 0.01 0.08 -0.10 -0.05 35 1 -0.00 0.02 0.02 0.00 -0.01 -0.00 -0.07 0.15 0.07 36 1 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.15 0.02 37 1 0.01 -0.00 -0.01 0.00 0.01 0.01 0.02 -0.08 -0.13 38 1 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.00 39 1 0.03 0.00 0.03 0.02 0.00 0.03 -0.37 -0.03 -0.42 40 1 0.04 0.00 0.04 -0.02 -0.00 -0.01 0.26 0.02 0.14 41 1 -0.06 -0.01 0.01 -0.03 -0.01 0.01 0.43 0.08 -0.07 42 1 -0.46 0.55 -0.08 -0.01 0.00 0.00 -0.03 0.04 -0.02 43 1 0.00 0.00 -0.00 0.08 0.03 -0.07 0.07 0.03 -0.08 44 1 -0.46 0.11 0.40 0.01 -0.00 -0.00 -0.00 -0.01 0.01 45 1 0.00 0.00 0.00 -0.40 -0.05 -0.06 -0.06 -0.01 -0.01 46 1 0.00 0.00 -0.00 -0.17 -0.13 0.33 0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.28 0.19 -0.46 0.04 0.03 -0.07 48 1 -0.00 -0.00 -0.00 0.55 0.08 0.06 0.05 0.01 0.01 88 89 90 A A A Frequencies -- 1245.0244 1248.0448 1251.0630 Red. masses -- 2.1902 2.6774 1.7342 Frc consts -- 2.0003 2.4571 1.5992 IR Inten -- 20.3647 2.2779 18.5095 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.03 -0.01 0.04 5 7 0.02 -0.00 -0.02 0.01 -0.01 -0.01 0.04 -0.02 -0.03 6 7 -0.05 -0.01 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.03 7 7 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.03 0.05 -0.01 8 7 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.01 -0.04 0.06 9 7 0.02 0.01 -0.01 -0.10 -0.03 0.05 0.01 0.00 -0.00 10 6 0.03 0.02 -0.05 0.02 0.01 -0.02 0.08 0.04 -0.08 11 6 0.05 -0.04 0.02 0.01 -0.02 0.01 0.01 -0.07 0.04 12 6 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.04 -0.01 0.01 13 6 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.05 -0.01 -0.00 14 6 -0.01 0.02 -0.02 -0.00 0.01 -0.01 0.01 0.04 -0.03 15 6 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 16 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.04 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 18 6 -0.00 -0.02 0.08 -0.01 -0.01 0.01 0.01 0.01 -0.02 19 6 0.01 0.00 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 20 6 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.02 21 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 22 6 -0.11 -0.04 0.09 -0.01 -0.00 0.01 0.05 0.02 -0.04 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 24 6 0.17 0.05 -0.07 0.02 0.01 -0.01 -0.07 -0.02 0.02 25 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.01 26 6 0.03 0.01 -0.03 -0.05 -0.04 0.08 0.00 0.00 -0.00 27 6 0.06 0.02 -0.03 -0.10 -0.01 -0.01 -0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.01 0.05 0.02 -0.04 0.02 -0.00 0.01 29 6 -0.04 -0.03 0.06 0.06 0.02 -0.01 0.00 0.01 -0.02 30 6 -0.05 -0.02 0.03 0.27 0.09 -0.13 -0.03 -0.01 0.01 31 6 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.00 -0.00 32 1 -0.03 0.11 0.04 -0.04 0.06 0.01 -0.08 0.19 0.11 33 1 0.01 -0.07 -0.04 -0.00 -0.02 -0.02 -0.02 -0.03 -0.05 34 1 -0.00 0.14 0.08 0.01 0.08 0.04 0.04 0.23 0.14 35 1 0.05 -0.05 0.01 0.02 -0.03 -0.01 0.05 -0.13 -0.08 36 1 -0.00 -0.07 -0.02 -0.00 -0.03 0.01 -0.02 -0.08 0.06 37 1 0.02 0.06 0.08 -0.00 0.02 0.04 -0.04 0.07 0.13 38 1 0.07 -0.00 -0.10 0.04 -0.00 -0.05 0.11 -0.00 -0.15 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.06 0.00 -0.07 40 1 0.06 0.00 0.04 0.04 0.00 0.03 0.14 0.01 0.10 41 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.02 42 1 -0.14 0.13 0.02 -0.10 0.10 0.01 -0.37 0.35 0.03 43 1 0.57 0.20 -0.47 0.12 0.03 -0.10 -0.23 -0.08 0.18 44 1 0.15 -0.07 -0.09 0.11 -0.05 -0.07 0.41 -0.19 -0.25 45 1 -0.10 0.01 -0.05 -0.61 -0.12 0.06 0.15 0.02 0.01 46 1 0.06 0.02 -0.02 -0.38 -0.19 0.41 0.05 0.03 -0.07 47 1 -0.15 -0.06 0.10 -0.01 -0.03 0.08 0.05 0.03 -0.05 48 1 -0.29 -0.07 0.05 -0.12 -0.01 -0.04 0.11 0.02 -0.01 91 92 93 A A A Frequencies -- 1266.9714 1280.8908 1333.2191 Red. masses -- 1.7381 1.7337 1.6647 Frc consts -- 1.6438 1.6759 1.7433 IR Inten -- 10.7430 10.4356 9.6301 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.01 5 7 0.02 -0.07 0.07 0.01 0.03 -0.03 0.00 0.01 -0.02 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.06 -0.01 -0.03 7 7 -0.02 0.07 -0.06 0.00 -0.02 0.02 -0.00 -0.00 0.01 8 7 -0.03 -0.03 0.07 0.01 0.01 -0.02 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 0.05 0.08 0.03 0.07 0.03 0.01 -0.03 11 6 -0.01 0.06 -0.02 0.01 -0.05 -0.00 0.01 0.05 0.02 12 6 -0.03 0.06 -0.01 -0.00 -0.04 -0.02 -0.00 -0.01 0.01 13 6 0.01 0.01 -0.04 -0.11 -0.00 -0.11 -0.00 0.00 -0.01 14 6 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.01 15 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.00 16 6 0.04 0.01 -0.06 0.04 0.02 -0.07 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 0.01 0.00 -0.00 18 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.09 0.01 0.07 19 6 -0.01 -0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.01 21 6 0.06 -0.01 -0.06 -0.03 0.01 0.02 -0.01 0.00 0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.05 23 6 -0.01 -0.01 0.03 -0.03 -0.01 0.06 -0.02 -0.00 -0.01 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.03 -0.04 0.14 25 6 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.04 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.21 -0.09 -0.13 0.22 0.02 0.09 -0.28 -0.10 33 1 -0.10 0.31 0.08 0.01 -0.08 -0.04 0.01 -0.04 -0.04 34 1 0.05 -0.29 -0.14 0.01 0.11 0.05 0.01 0.02 0.03 35 1 -0.04 0.09 0.05 0.02 -0.03 -0.02 0.00 0.02 0.05 36 1 0.02 0.06 -0.05 -0.01 -0.01 0.05 0.01 0.01 -0.07 37 1 0.03 -0.05 -0.10 -0.01 0.02 0.05 0.05 -0.01 -0.06 38 1 -0.10 -0.00 0.13 0.03 -0.00 -0.11 -0.03 -0.01 0.04 39 1 0.22 0.01 0.25 0.51 0.02 0.55 0.04 0.01 0.03 40 1 -0.16 -0.01 -0.13 -0.20 -0.00 -0.22 0.01 0.00 0.01 41 1 0.10 0.02 -0.03 0.37 0.07 -0.07 0.04 0.01 -0.01 42 1 -0.28 0.32 -0.04 0.05 -0.06 0.02 -0.01 0.01 0.01 43 1 0.04 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.06 44 1 0.40 -0.17 -0.24 -0.10 0.04 0.07 0.01 -0.01 -0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.46 -0.06 -0.04 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.26 0.18 -0.45 47 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.17 -0.12 0.27 48 1 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.42 0.07 0.01 94 95 96 A A A Frequencies -- 1334.2965 1340.7103 1343.0180 Red. masses -- 1.7742 4.6658 3.4035 Frc consts -- 1.8610 4.9414 3.6170 IR Inten -- 5.3633 69.2389 43.0152 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.02 0.02 -0.01 0.07 -0.01 0.00 -0.03 3 9 -0.03 -0.00 -0.00 -0.14 -0.02 -0.02 0.05 0.01 0.01 4 8 0.02 0.02 -0.02 0.00 -0.00 -0.01 0.01 0.01 -0.00 5 7 -0.01 -0.05 0.07 -0.03 0.09 -0.07 -0.06 0.13 -0.06 6 7 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.01 0.01 -0.02 -0.05 0.05 -0.00 -0.09 0.11 -0.03 8 7 -0.02 0.01 0.01 0.07 -0.00 -0.08 0.11 0.00 -0.13 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.09 -0.04 0.08 0.05 0.00 0.04 -0.07 -0.03 -0.00 11 6 0.02 -0.11 -0.05 -0.00 0.03 0.00 -0.00 -0.04 -0.02 12 6 0.00 0.05 -0.02 0.01 -0.03 0.04 0.04 -0.04 0.04 13 6 0.01 -0.00 0.03 -0.09 0.00 -0.13 0.05 -0.00 0.08 14 6 0.03 0.04 -0.03 -0.00 -0.01 0.01 0.02 0.02 -0.01 15 6 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.02 16 6 0.01 0.01 -0.05 -0.08 0.01 -0.18 0.04 -0.00 0.06 17 6 -0.02 -0.00 0.01 -0.12 -0.04 0.14 0.05 0.02 -0.06 18 6 0.03 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 0.03 0.00 0.03 -0.02 -0.00 -0.01 20 6 0.03 0.01 -0.01 0.14 0.02 0.05 -0.05 -0.00 -0.03 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.01 -0.02 0.00 0.01 22 6 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 0.05 0.01 0.02 0.32 0.06 -0.04 -0.13 -0.02 0.03 24 6 0.02 -0.02 0.06 -0.00 0.00 -0.00 0.01 -0.00 0.01 25 6 0.01 0.02 -0.03 -0.01 -0.09 0.13 -0.02 -0.16 0.21 26 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -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 -0.18 0.73 0.25 0.05 -0.15 -0.05 -0.03 0.29 0.15 33 1 0.00 0.03 0.06 0.02 -0.03 -0.11 -0.00 0.09 0.01 34 1 -0.07 -0.08 -0.10 0.07 -0.29 -0.06 0.12 -0.41 -0.09 35 1 0.04 -0.04 -0.06 -0.03 0.02 0.01 0.02 -0.03 -0.04 36 1 -0.05 -0.03 0.17 0.02 0.01 -0.05 -0.02 -0.01 0.08 37 1 -0.09 0.06 0.17 0.01 -0.03 -0.05 -0.05 0.02 0.07 38 1 0.06 0.01 -0.08 -0.04 -0.00 0.07 0.02 0.00 -0.01 39 1 -0.12 -0.01 -0.09 -0.31 -0.06 -0.03 0.09 0.02 -0.03 40 1 -0.02 -0.00 -0.02 0.10 0.01 0.08 -0.06 -0.00 -0.05 41 1 -0.11 -0.02 0.03 -0.45 -0.10 0.26 0.15 0.04 -0.10 42 1 0.04 -0.01 -0.03 0.05 -0.05 0.01 0.12 -0.13 0.00 43 1 0.01 -0.00 -0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 44 1 -0.06 0.05 0.01 0.28 -0.24 -0.03 0.48 -0.40 -0.06 45 1 -0.19 -0.03 -0.02 -0.01 -0.00 0.00 -0.04 -0.01 -0.00 46 1 0.10 0.07 -0.18 0.00 0.00 -0.00 0.02 0.01 -0.03 47 1 -0.07 -0.05 0.11 -0.00 -0.00 0.01 -0.02 -0.02 0.04 48 1 0.17 0.03 0.01 0.01 0.00 0.00 0.04 0.01 0.00 97 98 99 A A A Frequencies -- 1352.3458 1367.8292 1381.6856 Red. masses -- 3.6252 1.4944 3.9530 Frc consts -- 3.9063 1.6473 4.4462 IR Inten -- 2.6515 6.9758 21.1533 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 5 7 -0.01 -0.01 0.01 0.03 0.06 -0.04 0.00 -0.06 0.07 6 7 -0.07 -0.01 -0.04 0.00 0.00 0.00 -0.06 -0.01 -0.02 7 7 -0.00 0.01 -0.01 0.01 -0.03 0.02 -0.01 0.05 -0.04 8 7 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.05 -0.06 9 7 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.00 -0.00 -0.05 -0.00 0.00 -0.01 -0.03 -0.04 11 6 0.03 0.00 0.01 -0.03 0.01 -0.01 0.09 0.04 0.09 12 6 -0.00 0.02 0.01 0.03 -0.14 -0.05 0.00 -0.00 -0.03 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.05 -0.02 0.19 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.04 -0.01 0.00 15 6 -0.03 -0.01 0.00 0.02 -0.01 0.02 -0.03 0.01 -0.06 16 6 0.00 -0.00 0.00 0.02 0.01 -0.03 0.11 0.03 -0.10 17 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.10 -0.00 -0.09 18 6 0.14 0.02 0.10 -0.01 -0.00 -0.01 0.12 0.01 0.09 19 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.09 -0.00 -0.11 20 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.14 0.03 -0.06 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.01 -0.04 0.03 22 6 0.00 0.01 -0.07 0.00 -0.00 0.00 -0.02 0.00 -0.04 23 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.16 24 6 0.02 -0.05 0.16 0.02 -0.00 0.02 -0.08 0.00 -0.06 25 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.04 26 6 -0.16 -0.01 -0.05 -0.01 -0.00 -0.00 0.03 0.00 0.01 27 6 0.02 0.04 -0.12 0.01 0.01 -0.02 -0.03 -0.02 0.05 28 6 0.02 0.03 -0.08 0.00 0.01 -0.02 -0.02 -0.03 0.07 29 6 -0.07 0.01 -0.08 -0.02 -0.00 -0.00 0.08 0.01 -0.00 30 6 0.16 -0.05 0.26 0.01 -0.01 0.02 -0.02 0.01 -0.06 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.02 -0.02 0.15 -0.03 0.12 -0.35 -0.19 -0.44 33 1 0.03 -0.08 -0.04 -0.22 0.73 0.39 -0.01 0.02 0.10 34 1 -0.01 -0.05 -0.03 0.09 0.29 0.16 -0.08 0.33 0.10 35 1 0.02 0.00 0.03 -0.03 -0.00 -0.04 0.05 -0.04 0.07 36 1 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.03 -0.06 -0.13 37 1 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.11 0.01 -0.09 38 1 -0.01 -0.00 0.02 0.12 0.01 -0.21 0.16 0.01 -0.24 39 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.03 0.01 -0.02 40 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.06 0.01 0.02 41 1 0.00 0.00 -0.00 -0.07 -0.01 0.01 -0.13 -0.02 0.02 42 1 0.02 -0.01 -0.00 -0.06 0.05 0.02 0.09 -0.11 0.04 43 1 -0.02 0.00 -0.05 -0.01 -0.00 0.01 0.04 0.03 -0.08 44 1 0.02 -0.02 -0.00 -0.02 0.02 0.00 0.05 -0.05 -0.00 45 1 0.30 0.06 -0.03 -0.03 -0.00 -0.01 0.12 0.02 0.01 46 1 -0.15 -0.07 0.13 0.01 0.01 -0.02 -0.01 -0.01 0.01 47 1 0.28 0.21 -0.50 -0.02 -0.01 0.01 0.11 0.06 -0.13 48 1 -0.46 -0.05 -0.12 0.00 0.00 -0.00 -0.06 -0.01 -0.01 100 101 102 A A A Frequencies -- 1383.1942 1388.0810 1403.2071 Red. masses -- 3.2741 5.1763 1.8678 Frc consts -- 3.6907 5.8762 2.1668 IR Inten -- 7.8446 6.3255 13.5815 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 9 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 5 7 0.00 -0.13 0.15 -0.00 0.09 -0.08 0.01 -0.03 0.02 6 7 -0.01 -0.00 -0.00 -0.13 -0.02 -0.08 -0.04 -0.00 -0.04 7 7 -0.03 0.10 -0.09 0.01 -0.05 0.05 0.01 0.01 -0.02 8 7 0.00 0.10 -0.13 0.00 -0.06 0.07 -0.01 0.03 -0.03 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.03 -0.08 -0.02 0.04 0.07 0.04 -0.03 11 6 0.01 0.01 0.01 0.05 -0.01 -0.00 -0.13 -0.01 -0.11 12 6 -0.00 -0.02 -0.10 0.03 -0.04 0.02 -0.02 0.01 -0.00 13 6 0.03 0.02 -0.14 0.05 0.02 -0.11 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.05 -0.01 0.09 16 6 -0.07 -0.02 0.06 -0.06 -0.02 0.05 0.02 0.01 -0.01 17 6 0.06 0.00 0.07 0.07 0.00 0.07 -0.03 -0.00 -0.02 18 6 0.02 0.00 0.01 0.26 0.02 0.19 0.06 0.01 0.04 19 6 0.06 -0.00 0.08 0.05 -0.00 0.08 -0.02 -0.00 -0.03 20 6 -0.09 -0.02 0.04 -0.10 -0.02 0.03 0.04 0.01 -0.01 21 6 0.03 -0.07 0.05 -0.02 0.05 -0.03 0.01 -0.03 0.02 22 6 -0.00 0.00 -0.01 -0.05 0.00 -0.07 -0.03 -0.00 -0.01 23 6 0.02 0.02 -0.11 0.00 0.01 -0.10 -0.00 -0.00 0.03 24 6 -0.01 0.00 -0.01 -0.16 -0.00 -0.10 -0.03 -0.00 -0.02 25 6 -0.01 -0.05 0.07 0.02 0.01 -0.04 -0.02 0.01 0.01 26 6 0.00 0.00 0.00 0.05 0.01 0.00 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.01 -0.07 -0.04 0.10 -0.02 -0.01 0.02 28 6 -0.00 -0.00 0.01 -0.05 -0.05 0.14 -0.02 -0.01 0.03 29 6 0.01 0.00 -0.00 0.16 0.03 -0.01 0.04 0.01 -0.00 30 6 -0.00 0.00 -0.01 -0.04 0.03 -0.11 -0.01 0.01 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.04 -0.02 -0.05 -0.13 0.19 -0.03 0.67 -0.08 0.57 33 1 -0.03 0.05 0.34 -0.08 0.32 0.07 0.02 -0.14 -0.08 34 1 -0.08 0.67 0.18 0.09 -0.31 -0.08 -0.04 0.14 0.04 35 1 -0.00 0.03 0.02 0.05 0.03 0.06 -0.08 0.05 -0.09 36 1 -0.01 0.02 -0.00 -0.04 0.00 0.05 -0.01 0.05 0.10 37 1 0.01 0.00 0.01 0.01 0.03 0.06 -0.14 -0.04 0.04 38 1 0.14 0.01 -0.20 -0.02 -0.00 0.03 -0.07 -0.01 0.11 39 1 0.02 -0.00 0.03 -0.02 -0.00 -0.02 0.02 -0.00 0.02 40 1 -0.04 -0.01 -0.01 -0.06 -0.01 -0.03 0.04 0.00 0.03 41 1 0.06 0.01 -0.00 0.06 0.01 -0.02 -0.02 -0.00 0.01 42 1 0.22 -0.25 0.05 -0.10 0.12 -0.04 -0.00 -0.02 0.03 43 1 0.01 0.00 -0.01 0.11 0.06 -0.22 0.05 0.02 -0.07 44 1 0.10 -0.10 0.01 -0.06 0.05 0.01 0.03 -0.02 -0.02 45 1 0.02 0.00 0.00 0.22 0.03 0.02 0.03 0.01 -0.00 46 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 47 1 0.02 0.01 -0.02 0.24 0.14 -0.29 0.06 0.03 -0.08 48 1 -0.01 -0.00 -0.00 -0.14 -0.01 -0.04 -0.05 -0.00 -0.01 103 104 105 A A A Frequencies -- 1417.7200 1421.9128 1440.1882 Red. masses -- 1.2582 3.2222 1.5124 Frc consts -- 1.4899 3.8384 1.8482 IR Inten -- 0.8630 45.2937 81.0318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 -0.03 0.03 0.02 0.03 -0.05 -0.03 5 7 -0.00 0.00 0.00 -0.07 -0.01 0.07 -0.03 0.00 0.02 6 7 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 -0.01 0.00 0.00 -0.12 0.11 0.01 -0.02 0.03 -0.01 8 7 0.00 -0.01 0.01 0.04 -0.13 0.11 0.01 -0.04 0.03 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.03 -0.01 0.04 -0.06 -0.01 -0.03 0.13 -0.01 11 6 -0.01 0.02 0.01 -0.04 0.02 -0.01 0.03 -0.03 -0.00 12 6 0.00 0.01 0.01 0.01 0.01 -0.02 0.01 -0.06 -0.04 13 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 14 6 0.00 -0.09 -0.11 0.01 0.02 0.03 -0.01 -0.02 -0.02 15 6 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 16 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 20 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 21 6 -0.00 0.01 -0.01 -0.05 0.18 -0.15 -0.01 0.05 -0.04 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 -0.01 -0.01 0.18 -0.12 -0.06 0.04 -0.04 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.04 -0.10 -0.01 0.16 -0.11 0.10 -0.09 0.08 -0.05 33 1 0.01 -0.02 -0.01 0.07 -0.22 0.12 -0.00 -0.04 0.18 34 1 0.01 -0.03 -0.01 0.08 0.07 0.04 0.09 0.30 0.15 35 1 0.11 0.47 0.32 -0.08 -0.11 -0.13 0.09 0.06 0.11 36 1 -0.25 0.32 0.35 0.09 -0.09 -0.12 -0.08 0.08 0.11 37 1 0.03 0.13 0.52 -0.05 -0.06 -0.15 0.07 0.05 0.08 38 1 0.12 0.01 -0.19 0.27 0.02 -0.43 -0.46 -0.05 0.70 39 1 0.01 0.00 0.01 0.01 0.01 0.02 0.01 -0.02 0.02 40 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 0.03 41 1 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.04 -0.01 0.02 42 1 0.02 -0.01 -0.01 0.38 -0.20 -0.19 0.09 -0.03 -0.05 43 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 44 1 -0.02 0.01 0.01 -0.24 0.06 0.21 -0.01 -0.01 0.04 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1468.6653 1483.4997 1494.2615 Red. masses -- 3.2977 1.9417 1.7977 Frc consts -- 4.1910 2.5178 2.3650 IR Inten -- 10.5983 23.6366 8.5937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.00 0.03 3 9 0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.01 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 5 7 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 7 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.01 -0.03 0.03 -0.00 -0.00 -0.03 11 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.05 0.05 -0.04 -0.06 0.04 -0.04 13 6 0.00 0.00 -0.00 0.01 0.01 -0.07 -0.01 -0.01 0.07 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.12 0.01 0.11 -0.11 -0.00 -0.11 17 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.00 0.07 0.01 0.01 18 6 -0.12 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.10 -0.02 0.00 0.08 0.01 -0.01 20 6 0.00 0.00 0.00 0.10 0.01 0.03 -0.09 -0.01 -0.03 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 22 6 0.04 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.03 0.01 -0.10 0.03 -0.01 0.10 24 6 0.08 -0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.05 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 -0.19 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.16 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.03 0.04 -0.00 0.03 -0.03 0.01 33 1 0.00 -0.01 0.02 0.03 -0.30 0.52 0.03 -0.32 0.54 34 1 0.02 -0.01 0.00 0.62 -0.17 0.08 0.65 -0.08 0.14 35 1 -0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.02 0.01 36 1 -0.00 0.01 -0.00 0.02 -0.03 -0.03 -0.00 -0.01 0.00 37 1 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 -0.00 0.01 38 1 0.01 0.00 -0.01 0.04 0.00 -0.08 -0.01 -0.00 -0.00 39 1 0.00 0.00 0.00 0.05 -0.01 0.14 -0.05 0.01 -0.13 40 1 0.00 -0.00 0.00 0.06 -0.01 0.18 -0.04 0.01 -0.15 41 1 -0.00 -0.00 0.00 -0.21 -0.05 0.13 0.18 0.04 -0.12 42 1 -0.00 -0.00 0.00 -0.03 0.02 0.01 -0.02 0.02 0.01 43 1 -0.10 -0.04 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 45 1 -0.49 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.12 -0.35 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.11 -0.33 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.47 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1508.4906 1515.3854 1520.6677 Red. masses -- 1.0420 1.1472 3.4744 Frc consts -- 1.3971 1.5521 4.7336 IR Inten -- 4.3966 2.3127 26.0342 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 5 7 -0.00 0.00 -0.00 0.05 -0.03 -0.02 0.25 -0.15 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.12 0.09 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.06 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.02 0.01 -0.02 0.02 -0.02 0.01 12 6 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.07 0.06 0.05 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.02 -0.02 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 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 -0.03 0.00 0.02 -0.14 0.03 0.12 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.12 -0.08 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 0.02 0.04 0.08 0.06 -0.02 0.04 -0.06 0.05 -0.02 33 1 0.00 -0.00 0.02 -0.03 0.06 -0.01 -0.14 0.35 -0.11 34 1 0.02 -0.01 -0.00 0.03 -0.08 -0.02 0.08 -0.29 -0.06 35 1 -0.06 -0.34 -0.22 0.53 -0.34 0.31 -0.29 0.18 -0.17 36 1 0.01 0.60 -0.20 -0.22 -0.10 0.43 0.11 0.08 -0.23 37 1 0.59 0.23 0.10 0.27 0.00 -0.39 -0.13 0.01 0.24 38 1 0.02 0.00 -0.03 0.01 0.00 -0.02 -0.12 -0.01 0.21 39 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 41 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.04 0.03 0.07 -0.20 0.13 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.05 0.02 0.04 -0.28 0.09 0.21 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1536.4863 1563.5700 1591.1078 Red. masses -- 3.4241 3.8009 4.4793 Frc consts -- 4.7627 5.4749 6.6813 IR Inten -- 8.0075 115.3429 80.3756 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.11 -0.13 0.03 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.07 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.14 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.03 0.03 -0.00 -0.00 0.00 14 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.10 0.02 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.13 -0.04 0.14 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.00 -0.17 0.00 0.00 -0.00 18 6 -0.11 -0.07 0.24 -0.00 -0.00 0.00 0.05 0.02 -0.06 19 6 0.00 0.00 0.00 -0.08 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.03 0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.25 -0.04 22 6 0.07 0.05 -0.20 0.00 0.00 -0.00 -0.02 -0.01 0.04 23 6 -0.00 -0.00 0.00 0.25 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.23 0.14 0.10 26 6 0.08 0.00 0.04 0.00 -0.00 0.00 0.03 0.00 0.01 27 6 0.08 0.06 -0.15 0.00 0.00 -0.00 -0.00 0.01 -0.02 28 6 0.03 0.03 -0.09 0.00 0.00 -0.00 0.01 0.01 -0.04 29 6 0.09 -0.01 0.08 0.00 0.00 0.00 0.04 0.01 0.01 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 0.01 33 1 0.01 -0.02 0.00 -0.01 0.05 0.01 -0.03 0.12 -0.06 34 1 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.10 0.06 -0.03 35 1 0.07 -0.06 0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.00 36 1 -0.04 0.05 0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.01 37 1 0.08 0.02 -0.03 -0.02 -0.00 0.01 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.01 39 1 -0.00 -0.00 -0.00 0.44 0.03 0.37 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.36 0.03 0.25 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.08 -0.04 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.43 -0.37 -0.08 43 1 -0.27 -0.07 0.05 -0.00 0.00 -0.00 0.07 0.02 -0.02 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.41 -0.15 -0.31 45 1 -0.29 -0.06 0.03 -0.00 -0.00 0.00 -0.11 -0.02 0.01 46 1 -0.27 -0.17 0.40 -0.00 -0.00 0.00 -0.06 -0.03 0.06 47 1 -0.24 -0.14 0.31 -0.00 -0.00 0.00 -0.06 -0.03 0.08 48 1 -0.37 -0.09 0.07 -0.00 -0.00 0.00 -0.10 -0.02 -0.00 115 116 117 A A A Frequencies -- 1591.5256 1602.1719 1640.4808 Red. masses -- 4.3405 9.1758 7.5223 Frc consts -- 6.4777 13.8775 11.9274 IR Inten -- 11.4300 29.6031 0.7449 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.03 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.03 -0.01 0.01 -0.38 -0.12 0.19 -0.10 -0.04 0.07 7 7 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 11 6 -0.02 -0.00 -0.00 -0.11 -0.02 -0.02 -0.02 -0.01 -0.00 12 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.09 0.02 -0.01 0.57 0.15 -0.17 0.15 0.04 -0.06 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.19 -0.08 0.22 0.05 0.03 -0.13 -0.00 0.03 -0.15 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.06 0.07 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 0.04 -0.16 -0.05 -0.03 0.12 -0.01 -0.02 0.08 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.20 0.06 -0.10 -0.07 0.02 -0.08 0.18 -0.08 0.35 25 6 -0.06 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.11 -0.00 -0.05 0.10 0.00 0.04 -0.18 0.02 -0.16 27 6 0.01 -0.02 0.08 0.01 -0.02 0.08 -0.01 0.07 -0.24 28 6 -0.05 -0.05 0.14 -0.02 0.02 -0.09 -0.01 -0.08 0.25 29 6 -0.14 -0.02 -0.02 -0.10 0.00 -0.06 0.18 -0.01 0.14 30 6 0.13 0.05 -0.08 0.08 -0.03 0.13 -0.15 0.07 -0.30 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 -0.04 0.00 -0.02 -0.31 0.00 -0.19 -0.09 -0.00 -0.06 33 1 -0.01 0.03 -0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.00 35 1 0.02 -0.01 0.01 0.10 -0.05 0.05 0.02 -0.00 0.01 36 1 -0.02 0.02 0.02 -0.08 0.11 0.13 -0.02 0.02 0.03 37 1 0.02 0.01 -0.00 0.11 0.03 -0.01 0.02 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 0.00 0.01 39 1 -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 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.12 -0.10 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 43 1 -0.26 -0.06 0.06 0.07 0.01 0.04 0.04 0.00 0.06 44 1 0.11 -0.04 -0.08 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.41 0.07 -0.03 -0.19 -0.03 0.03 0.25 0.09 -0.15 46 1 0.21 0.11 -0.22 0.10 0.04 -0.06 -0.27 -0.08 0.12 47 1 0.23 0.13 -0.28 -0.10 -0.02 0.02 0.28 0.11 -0.17 48 1 0.38 0.06 0.02 0.13 0.04 -0.05 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1676.2883 1694.7051 1707.8124 Red. masses -- 8.7929 6.0748 7.7424 Frc consts -- 14.5572 10.2795 13.3047 IR Inten -- 36.9180 53.0684 124.7149 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.06 -0.38 0.00 0.00 -0.00 -0.22 -0.03 -0.02 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.05 0.24 -0.01 -0.00 0.00 0.37 0.06 -0.00 17 6 0.09 -0.02 0.26 -0.00 -0.00 0.00 0.28 0.03 0.15 18 6 0.00 -0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.07 0.03 -0.30 0.00 0.00 -0.00 -0.32 -0.03 -0.16 20 6 0.13 0.05 -0.23 0.01 0.00 -0.00 -0.35 -0.06 0.04 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.08 -0.07 0.46 -0.00 -0.00 0.00 0.25 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.02 0.04 0.00 0.02 0.00 0.01 -0.02 0.02 -0.00 33 1 -0.00 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.03 34 1 -0.05 -0.04 -0.04 0.01 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.01 38 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 39 1 -0.30 -0.04 -0.10 0.00 -0.00 0.00 -0.15 0.01 -0.29 40 1 0.32 0.05 0.02 0.00 0.00 -0.00 0.19 -0.01 0.33 41 1 -0.23 -0.02 -0.15 -0.01 -0.00 0.00 0.32 0.07 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.03 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.09 0.12 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2384.9303 3099.3458 3106.4336 Red. masses -- 12.6789 1.0356 1.0846 Frc consts -- 42.4896 5.8609 6.1666 IR Inten -- 60.5314 18.7521 4.4430 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.17 0.24 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.01 15 6 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 6 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 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 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.70 0.23 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 -0.02 0.04 -0.61 -0.39 0.67 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 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.30 -0.18 0.30 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.56 0.06 0.27 -0.02 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.21 0.56 -0.19 0.00 -0.01 0.00 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3128.7576 3179.4450 3206.3009 Red. masses -- 1.0632 1.1034 1.1026 Frc consts -- 6.1321 6.5719 6.6783 IR Inten -- 19.0151 22.7062 4.3344 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.04 15 6 -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 6 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 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.03 0.05 33 1 0.85 0.23 0.02 -0.00 -0.00 -0.00 0.07 0.02 0.00 34 1 -0.14 -0.19 0.41 0.00 0.00 -0.00 0.04 0.05 -0.12 35 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.56 -0.33 0.58 36 1 -0.00 0.00 -0.00 -0.62 -0.08 -0.29 -0.30 -0.03 -0.15 37 1 -0.00 0.00 -0.00 -0.23 0.65 -0.21 0.11 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3208.0965 3233.6450 3247.9291 Red. masses -- 1.1036 1.0884 1.0899 Frc consts -- 6.6922 6.7051 6.7740 IR Inten -- 0.7257 6.6042 1.7170 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 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 6 -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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.43 -0.12 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.24 -0.34 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.08 -0.05 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.04 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 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 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.01 -0.29 0.86 0.00 0.01 -0.04 46 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.35 0.01 -0.23 47 1 0.00 0.00 0.00 -0.34 0.01 -0.22 0.02 -0.00 0.01 48 1 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.02 -0.27 0.86 130 131 132 A A A Frequencies -- 3254.9190 3258.0650 3265.2580 Red. masses -- 1.0955 1.0883 1.0950 Frc consts -- 6.8383 6.8066 6.8784 IR Inten -- 4.4527 0.2264 1.4592 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 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 6 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 6 0.00 0.00 -0.00 -0.04 -0.01 0.05 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.00 -0.06 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 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.01 -0.03 -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 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.50 0.15 -0.52 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.03 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.20 -0.05 0.64 -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 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.13 0.38 0.00 -0.00 0.00 0.00 0.01 -0.02 46 1 0.05 -0.00 0.03 0.00 0.00 0.00 0.76 -0.01 0.48 47 1 0.77 -0.02 0.49 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.13 0.40 133 134 135 A A A Frequencies -- 3269.8428 3278.4229 3305.8499 Red. masses -- 1.0955 1.0938 1.0962 Frc consts -- 6.9010 6.9268 7.0585 IR Inten -- 2.7349 0.8716 1.6257 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -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 6 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 6 0.04 0.01 -0.04 -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 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.00 -0.06 -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 0.03 0.03 -0.06 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 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 0.01 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.45 -0.13 0.47 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.66 -0.19 0.72 -0.00 -0.00 0.00 41 1 0.23 -0.05 0.70 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.34 0.71 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.38 0.38 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3309.6221 3310.6106 3692.1386 Red. masses -- 1.1005 1.0946 1.0665 Frc consts -- 7.1024 7.0687 8.5660 IR Inten -- 2.1139 3.2155 231.2936 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 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 6 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 6 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.02 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.05 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.18 0.97 -0.12 39 1 -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 0.18 0.22 -0.45 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.01 0.77 -0.00 -0.00 -0.00 44 1 0.10 -0.59 0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6270.04544******************** X 0.99948 0.03210 -0.00201 Y -0.02748 0.88469 0.46536 Z 0.01671 -0.46507 0.88512 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01381 0.00303 0.00292 Rotational constants (GHZ): 0.28784 0.06314 0.06087 Zero-point vibrational energy 951477.2 (Joules/Mol) 227.40851 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.79 31.59 34.74 39.04 53.43 (Kelvin) 73.72 79.72 97.08 122.28 132.84 169.34 196.84 207.10 230.12 264.94 289.80 297.82 327.86 347.55 350.32 401.53 409.26 416.49 438.47 457.63 490.21 526.19 565.17 581.96 589.25 609.04 638.44 670.30 694.37 745.92 758.86 777.37 813.60 820.46 840.17 851.53 885.86 892.80 906.99 923.61 947.51 978.16 999.05 1008.66 1032.87 1042.36 1060.18 1090.46 1118.85 1124.94 1126.78 1131.26 1213.81 1226.65 1228.65 1265.53 1270.49 1271.25 1317.17 1336.77 1341.58 1405.43 1406.70 1413.81 1428.33 1437.32 1455.02 1463.36 1498.77 1510.51 1520.53 1552.98 1566.84 1620.09 1636.64 1648.27 1659.96 1692.10 1703.09 1720.41 1745.45 1751.73 1791.31 1795.66 1800.00 1822.89 1842.92 1918.20 1919.76 1928.98 1932.30 1945.72 1968.00 1987.94 1990.11 1997.14 2018.90 2039.78 2045.82 2072.11 2113.08 2134.43 2149.91 2170.38 2180.30 2187.90 2210.66 2249.63 2289.25 2289.85 2305.17 2360.29 2411.80 2438.30 2457.16 3431.38 4459.27 4469.47 4501.58 4574.51 4613.15 4615.74 4652.49 4673.05 4683.10 4687.63 4697.98 4704.57 4716.92 4756.38 4761.81 4763.23 5312.16 Zero-point correction= 0.362399 (Hartree/Particle) Thermal correction to Energy= 0.388749 Thermal correction to Enthalpy= 0.389693 Thermal correction to Gibbs Free Energy= 0.301553 Sum of electronic and zero-point Energies= -1797.178653 Sum of electronic and thermal Energies= -1797.152303 Sum of electronic and thermal Enthalpies= -1797.151359 Sum of electronic and thermal Free Energies= -1797.239498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.944 100.821 185.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.917 Vibrational 242.166 94.859 104.474 Vibration 1 0.593 1.987 8.583 Vibration 2 0.593 1.985 6.449 Vibration 3 0.593 1.985 6.260 Vibration 4 0.593 1.984 6.028 Vibration 5 0.594 1.982 5.406 Vibration 6 0.596 1.977 4.769 Vibration 7 0.596 1.975 4.614 Vibration 8 0.598 1.970 4.226 Vibration 9 0.601 1.960 3.772 Vibration 10 0.602 1.955 3.610 Vibration 11 0.608 1.935 3.138 Vibration 12 0.614 1.917 2.848 Vibration 13 0.616 1.909 2.751 Vibration 14 0.622 1.891 2.550 Vibration 15 0.631 1.861 2.286 Vibration 16 0.638 1.838 2.120 Vibration 17 0.641 1.830 2.070 Vibration 18 0.651 1.799 1.896 Vibration 19 0.658 1.777 1.791 Vibration 20 0.659 1.774 1.777 Vibration 21 0.679 1.712 1.539 Vibration 22 0.683 1.703 1.507 Vibration 23 0.686 1.693 1.477 Vibration 24 0.696 1.665 1.391 Vibration 25 0.704 1.639 1.320 Vibration 26 0.720 1.594 1.209 Vibration 27 0.739 1.543 1.098 Vibration 28 0.760 1.486 0.989 Vibration 29 0.770 1.460 0.946 Vibration 30 0.774 1.449 0.928 Vibration 31 0.785 1.420 0.881 Vibration 32 0.803 1.375 0.815 Vibration 33 0.823 1.326 0.749 Vibration 34 0.839 1.289 0.703 Vibration 35 0.873 1.209 0.614 Vibration 36 0.882 1.189 0.593 Vibration 37 0.895 1.161 0.565 Vibration 38 0.921 1.106 0.513 Vibration 39 0.926 1.096 0.504 Vibration 40 0.941 1.066 0.478 Vibration 41 0.949 1.049 0.464 Vibration 42 0.975 0.999 0.423 Vibration 43 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.197320-138 -138.704828 -319.379670 Total V=0 0.970017D+28 27.986779 64.441941 Vib (Bot) 0.210526-154 -154.676695 -356.156252 Vib (Bot) 1 0.276293D+02 1.441370 3.318877 Vib (Bot) 2 0.943512D+01 0.974747 2.244439 Vib (Bot) 3 0.857726D+01 0.933349 2.149115 Vib (Bot) 4 0.763091D+01 0.882576 2.032207 Vib (Bot) 5 0.557290D+01 0.746081 1.717915 Vib (Bot) 6 0.403411D+01 0.605747 1.394785 Vib (Bot) 7 0.372885D+01 0.571575 1.316100 Vib (Bot) 8 0.305761D+01 0.485382 1.117633 Vib (Bot) 9 0.242133D+01 0.384054 0.884318 Vib (Bot) 10 0.222605D+01 0.347534 0.800228 Vib (Bot) 11 0.173723D+01 0.239858 0.552293 Vib (Bot) 12 0.148755D+01 0.172472 0.397132 Vib (Bot) 13 0.141108D+01 0.149550 0.344352 Vib (Bot) 14 0.126403D+01 0.101757 0.234304 Vib (Bot) 15 0.108918D+01 0.037098 0.085422 Vib (Bot) 16 0.989400D+00 -0.004628 -0.010657 Vib (Bot) 17 0.960652D+00 -0.017434 -0.040143 Vib (Bot) 18 0.865129D+00 -0.062919 -0.144877 Vib (Bot) 19 0.811160D+00 -0.090894 -0.209290 Vib (Bot) 20 0.804036D+00 -0.094724 -0.218111 Vib (Bot) 21 0.689246D+00 -0.161626 -0.372158 Vib (Bot) 22 0.674308D+00 -0.171142 -0.394069 Vib (Bot) 23 0.660802D+00 -0.179928 -0.414301 Vib (Bot) 24 0.622359D+00 -0.205959 -0.474239 Vib (Bot) 25 0.591684D+00 -0.227910 -0.524782 Vib (Bot) 26 0.544744D+00 -0.263807 -0.607438 Vib (Bot) 27 0.499254D+00 -0.301679 -0.694641 Vib (Bot) 28 0.456114D+00 -0.340926 -0.785011 Vib (Bot) 29 0.439204D+00 -0.357334 -0.822792 Vib (Bot) 30 0.432139D+00 -0.364377 -0.839009 Vib (Bot) 31 0.413755D+00 -0.383257 -0.882481 Vib (Bot) 32 0.388413D+00 -0.410706 -0.945685 Vib (Bot) 33 0.363304D+00 -0.439730 -1.012516 Vib (Bot) 34 0.345766D+00 -0.461218 -1.061993 Vib (Bot) 35 0.311789D+00 -0.506139 -1.165429 Vib (Bot) 36 0.303942D+00 -0.517209 -1.190919 Vib (Bot) 37 0.293154D+00 -0.532904 -1.227057 Vib (Bot) 38 0.273380D+00 -0.563233 -1.296892 Vib (Bot) 39 0.269826D+00 -0.568916 -1.309977 Vib (Bot) 40 0.259919D+00 -0.585161 -1.347384 Vib (Bot) 41 0.254411D+00 -0.594464 -1.368803 Vib (Bot) 42 0.238594D+00 -0.622341 -1.432994 Vib (Bot) 43 0.235539D+00 -0.627937 -1.445879 Vib (V=0) 0.103493D+13 12.014913 27.665359 Vib (V=0) 1 0.281338D+02 1.449229 3.336973 Vib (V=0) 2 0.994836D+01 0.997751 2.297407 Vib (V=0) 3 0.909182D+01 0.958651 2.207375 Vib (V=0) 4 0.814727D+01 0.911012 2.097683 Vib (V=0) 5 0.609528D+01 0.784994 1.807515 Vib (V=0) 6 0.456497D+01 0.659438 1.518413 Vib (V=0) 7 0.426222D+01 0.629636 1.449791 Vib (V=0) 8 0.359822D+01 0.556088 1.280439 Vib (V=0) 9 0.297242D+01 0.473110 1.089376 Vib (V=0) 10 0.278151D+01 0.444281 1.022994 Vib (V=0) 11 0.230775D+01 0.363190 0.836275 Vib (V=0) 12 0.206934D+01 0.315831 0.727227 Vib (V=0) 13 0.199704D+01 0.300387 0.691667 Vib (V=0) 14 0.185933D+01 0.269356 0.620214 Vib (V=0) 15 0.169846D+01 0.230055 0.529722 Vib (V=0) 16 0.160856D+01 0.206438 0.475341 Vib (V=0) 17 0.158298D+01 0.199476 0.459311 Vib (V=0) 18 0.149922D+01 0.175866 0.404947 Vib (V=0) 19 0.145288D+01 0.162230 0.373548 Vib (V=0) 20 0.144682D+01 0.160415 0.369370 Vib (V=0) 21 0.135150D+01 0.130817 0.301218 Vib (V=0) 22 0.133946D+01 0.126929 0.292266 Vib (V=0) 23 0.132865D+01 0.123410 0.284163 Vib (V=0) 24 0.129833D+01 0.113385 0.261079 Vib (V=0) 25 0.127466D+01 0.105393 0.242676 Vib (V=0) 26 0.123942D+01 0.093220 0.214646 Vib (V=0) 27 0.120658D+01 0.081556 0.187789 Vib (V=0) 28 0.117679D+01 0.070698 0.162788 Vib (V=0) 29 0.116551D+01 0.066515 0.153156 Vib (V=0) 30 0.116087D+01 0.064782 0.149166 Vib (V=0) 31 0.114899D+01 0.060318 0.138887 Vib (V=0) 32 0.113314D+01 0.054283 0.124992 Vib (V=0) 33 0.111805D+01 0.048462 0.111589 Vib (V=0) 34 0.110791D+01 0.044504 0.102475 Vib (V=0) 35 0.108925D+01 0.037126 0.085487 Vib (V=0) 36 0.108513D+01 0.035483 0.081703 Vib (V=0) 37 0.107960D+01 0.033264 0.076593 Vib (V=0) 38 0.106986D+01 0.029326 0.067525 Vib (V=0) 39 0.106816D+01 0.028636 0.065938 Vib (V=0) 40 0.106352D+01 0.026747 0.061587 Vib (V=0) 41 0.106100D+01 0.025717 0.059215 Vib (V=0) 42 0.105401D+01 0.022845 0.052602 Vib (V=0) 43 0.105270D+01 0.022305 0.051359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.260930D+08 7.416524 17.077177 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000375 -0.000001215 -0.000000476 2 9 0.000000022 -0.000000330 -0.000000296 3 9 -0.000000109 0.000001280 -0.000000201 4 8 -0.000000235 0.000000708 0.000000457 5 7 0.000000578 -0.000000620 0.000001052 6 7 0.000000707 0.000000092 -0.000000806 7 7 0.000000100 0.000000878 0.000000766 8 7 0.000000054 0.000000232 0.000001792 9 7 -0.000000577 -0.000000500 0.000000715 10 6 0.000000066 0.000000475 -0.000000229 11 6 0.000000289 0.000000171 -0.000001071 12 6 0.000000067 0.000000173 -0.000000192 13 6 0.000000577 0.000000574 -0.000000338 14 6 0.000000133 0.000000074 -0.000000589 15 6 -0.000001299 -0.000000890 -0.000000299 16 6 -0.000000466 0.000000227 0.000000182 17 6 -0.000000301 0.000001044 -0.000000383 18 6 0.000000376 -0.000000789 -0.000000376 19 6 -0.000000052 0.000000281 0.000000049 20 6 0.000000665 0.000001484 -0.000000292 21 6 -0.000000029 -0.000000396 0.000001604 22 6 0.000000366 -0.000001073 -0.000000773 23 6 -0.000000571 0.000001210 -0.000000476 24 6 -0.000000643 -0.000000891 0.000000513 25 6 0.000001112 -0.000000248 0.000001417 26 6 0.000000035 -0.000001143 -0.000000427 27 6 0.000000247 -0.000000043 -0.000000078 28 6 -0.000000273 -0.000001038 0.000000087 29 6 0.000000317 0.000000317 -0.000000510 30 6 0.000000342 -0.000000469 0.000000040 31 6 0.000000564 -0.000000181 -0.000000076 32 1 -0.000000489 -0.000000434 -0.000000420 33 1 -0.000000050 -0.000000485 0.000000557 34 1 0.000000038 -0.000000714 0.000000526 35 1 -0.000000192 0.000000735 -0.000000903 36 1 -0.000000582 0.000000783 -0.000001162 37 1 -0.000000466 0.000000544 -0.000001465 38 1 0.000000195 0.000000395 0.000000546 39 1 -0.000000179 0.000001295 0.000000214 40 1 -0.000000103 0.000000276 -0.000000349 41 1 -0.000000069 0.000001839 -0.000000075 42 1 0.000000318 -0.000000539 0.000000702 43 1 -0.000000208 -0.000001692 -0.000000471 44 1 0.000000474 0.000000998 0.000001557 45 1 -0.000000103 -0.000001503 -0.000000331 46 1 -0.000000383 0.000000163 -0.000000204 47 1 0.000000069 -0.000001310 -0.000000126 48 1 0.000000043 0.000000251 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000676 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 --- 0.00002 0.00009 0.00014 0.00020 0.00048 Eigenvalues --- 0.00078 0.00109 0.00128 0.00150 0.00212 Eigenvalues --- 0.00233 0.00252 0.00546 0.00709 0.00819 Eigenvalues --- 0.00842 0.00966 0.01144 0.01337 0.01374 Eigenvalues --- 0.01474 0.01525 0.01633 0.01957 0.02248 Eigenvalues --- 0.02312 0.02604 0.02687 0.02806 0.03197 Eigenvalues --- 0.03225 0.03355 0.03554 0.03881 0.04021 Eigenvalues --- 0.04514 0.04684 0.04927 0.05240 0.05503 Eigenvalues --- 0.05805 0.05953 0.06077 0.06250 0.06377 Eigenvalues --- 0.06407 0.06833 0.07203 0.07683 0.08057 Eigenvalues --- 0.08103 0.08321 0.08806 0.09020 0.09236 Eigenvalues --- 0.09370 0.09770 0.10814 0.10902 0.10970 Eigenvalues --- 0.11606 0.11775 0.12130 0.12440 0.13677 Eigenvalues --- 0.13725 0.15538 0.16085 0.16325 0.17202 Eigenvalues --- 0.18249 0.19059 0.19228 0.19348 0.20354 Eigenvalues --- 0.20961 0.21360 0.21803 0.22019 0.22558 Eigenvalues --- 0.24630 0.25723 0.25803 0.26501 0.27088 Eigenvalues --- 0.27855 0.29416 0.30180 0.31056 0.33117 Eigenvalues --- 0.35720 0.37138 0.38748 0.44357 0.45079 Eigenvalues --- 0.46447 0.48289 0.53706 0.58842 0.60124 Eigenvalues --- 0.62204 0.65722 0.66398 0.69207 0.70222 Eigenvalues --- 0.71317 0.72130 0.74444 0.77551 0.78752 Eigenvalues --- 0.80616 0.83682 0.85667 0.86679 0.87677 Eigenvalues --- 0.89161 0.91209 0.92643 0.94009 0.97459 Eigenvalues --- 0.99147 1.00073 1.00620 1.05430 1.07677 Eigenvalues --- 1.12835 1.13776 1.16733 1.17033 1.21451 Eigenvalues --- 1.25428 1.27124 1.30826 1.31924 1.32275 Eigenvalues --- 1.32481 1.38523 2.74608 Angle between quadratic step and forces= 85.58 degrees. Linear search not attempted -- first point. B after Tr= 0.000005 -0.000063 -0.000028 Rot= 1.000000 0.000023 -0.000002 0.000001 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.36173 -0.00000 0.00000 0.00010 0.00011 1.36185 Y1 -3.16923 -0.00000 0.00000 0.00253 0.00269 -3.16654 Z1 4.90514 -0.00000 0.00000 0.00048 0.00059 4.90573 X2 -6.72181 0.00000 0.00000 -0.00014 -0.00012 -6.72193 Y2 -1.48469 -0.00000 0.00000 -0.00214 -0.00203 -1.48672 Z2 3.34919 -0.00000 0.00000 -0.00039 -0.00033 3.34886 X3 -13.12266 -0.00000 0.00000 0.00049 0.00049 -13.12218 Y3 -1.72199 0.00000 0.00000 -0.00180 -0.00196 -1.72395 Z3 -2.73031 -0.00000 0.00000 -0.00107 -0.00098 -2.73129 X4 -1.47643 -0.00000 0.00000 -0.00007 -0.00007 -1.47651 Y4 0.45197 0.00000 0.00000 0.00153 0.00136 0.45333 Z4 -2.39012 0.00000 0.00000 0.00093 0.00088 -2.38924 X5 -3.96371 0.00000 0.00000 -0.00150 -0.00148 -3.96519 Y5 3.73893 -0.00000 0.00000 0.00035 0.00036 3.73929 Z5 1.44850 0.00000 0.00000 0.00075 0.00056 1.44905 X6 2.91013 0.00000 0.00000 0.00037 0.00037 2.91050 Y6 -2.03521 0.00000 0.00000 0.00070 0.00065 -2.03456 Z6 0.46797 -0.00000 0.00000 0.00010 0.00015 0.46813 X7 -3.58811 0.00000 0.00000 -0.00092 -0.00090 -3.58901 Y7 5.10724 0.00000 0.00000 0.00089 0.00080 5.10804 Z7 -0.67037 0.00000 0.00000 0.00119 0.00094 -0.66944 X8 -6.96839 0.00000 0.00000 -0.00217 -0.00215 -6.97054 Y8 6.57062 0.00000 0.00000 -0.00036 -0.00034 6.57028 Z8 1.46819 0.00000 0.00000 0.00006 -0.00025 1.46794 X9 16.21097 -0.00000 0.00000 0.00123 0.00123 16.21220 Y9 1.80783 -0.00000 0.00000 -0.00341 -0.00366 1.80417 Z9 -3.21924 0.00000 0.00000 -0.00107 -0.00123 -3.22048 X10 -2.81626 0.00000 0.00000 -0.00023 -0.00023 -2.81648 Y10 -0.41510 0.00000 0.00000 0.00081 0.00074 -0.41436 Z10 -0.27216 -0.00000 0.00000 0.00052 0.00052 -0.27164 X11 -1.66437 0.00000 0.00000 0.00033 0.00033 -1.66404 Y11 -3.00766 0.00000 0.00000 0.00098 0.00094 -3.00672 Z11 0.48968 -0.00000 0.00000 0.00023 0.00035 0.49003 X12 -2.47133 0.00000 0.00000 -0.00124 -0.00122 -2.47255 Y12 1.50174 0.00000 0.00000 0.00055 0.00058 1.50232 Z12 1.89766 -0.00000 0.00000 0.00091 0.00082 1.89848 X13 -5.60729 0.00000 0.00000 -0.00003 -0.00003 -5.60732 Y13 -0.76016 0.00000 0.00000 0.00016 0.00007 -0.76008 Z13 -0.91433 -0.00000 0.00000 0.00003 0.00006 -0.91428 X14 -1.49104 0.00000 0.00000 0.00073 0.00072 -1.49031 Y14 -4.76807 0.00000 0.00000 0.00134 0.00120 -4.76687 Z14 -1.78772 -0.00000 0.00000 -0.00002 0.00017 -1.78755 X15 0.89103 -0.00000 0.00000 0.00026 0.00027 0.89130 Y15 -2.69556 -0.00000 0.00000 0.00134 0.00136 -2.69421 Z15 1.67346 -0.00000 0.00000 0.00027 0.00036 1.67383 X16 -7.43132 -0.00000 0.00000 -0.00000 0.00000 -7.43132 Y16 -1.29067 0.00000 0.00000 -0.00131 -0.00131 -1.29198 Z16 0.89732 0.00000 0.00000 -0.00037 -0.00031 0.89701 X17 -6.44481 -0.00000 0.00000 0.00013 0.00012 -6.44469 Y17 -0.57079 0.00000 0.00000 0.00103 0.00083 -0.56996 Z17 -3.40106 -0.00000 0.00000 0.00005 0.00007 -3.40099 X18 4.97041 0.00000 0.00000 0.00034 0.00035 4.97076 Y18 -1.85143 -0.00000 0.00000 0.00103 0.00105 -1.85038 Z18 2.03877 -0.00000 0.00000 0.00010 0.00014 2.03891 X19 -9.96083 -0.00000 0.00000 0.00017 0.00017 -9.96066 Y19 -1.61930 0.00000 0.00000 -0.00201 -0.00203 -1.62133 Z19 0.35517 0.00000 0.00000 -0.00074 -0.00066 0.35451 X20 -8.96565 0.00000 0.00000 0.00029 0.00029 -8.96537 Y20 -0.89180 0.00000 0.00000 0.00043 0.00019 -0.89160 Z20 -4.04641 -0.00000 0.00000 -0.00031 -0.00027 -4.04668 X21 -6.00108 -0.00000 0.00000 -0.00223 -0.00221 -6.00328 Y21 4.61864 -0.00000 0.00000 -0.00039 -0.00032 4.61832 Z21 2.67364 0.00000 0.00000 0.00006 -0.00017 2.67347 X22 4.48102 0.00000 0.00000 0.00020 0.00021 4.48123 Y22 -2.39534 -0.00000 0.00000 0.00206 0.00220 -2.39314 Z22 4.51881 -0.00000 0.00000 0.00029 0.00036 4.51917 X23 -10.68446 -0.00000 0.00000 0.00032 0.00032 -10.68415 Y23 -1.41025 0.00000 0.00000 -0.00112 -0.00126 -1.41151 Z23 -2.14856 -0.00000 0.00000 -0.00071 -0.00064 -2.14920 X24 7.40351 -0.00000 0.00000 0.00051 0.00051 7.40402 Y24 -1.09054 -0.00000 0.00000 0.00016 0.00013 -1.09041 Z24 0.95249 0.00000 0.00000 -0.00013 -0.00013 0.95236 X25 -5.43510 0.00000 0.00000 -0.00135 -0.00134 -5.43643 Y25 6.78274 -0.00000 0.00000 0.00043 0.00036 6.78310 Z25 -0.56185 0.00000 0.00000 0.00076 0.00044 -0.56142 X26 9.63826 0.00000 0.00000 0.00065 0.00066 9.63891 Y26 -1.13735 -0.00000 0.00000 -0.00085 -0.00082 -1.13818 Z26 2.35921 -0.00000 0.00000 -0.00039 -0.00039 2.35882 X27 7.49344 0.00000 0.00000 0.00055 0.00055 7.49399 Y27 -0.28795 -0.00000 0.00000 0.00023 0.00008 -0.28787 Z27 -1.56262 -0.00000 0.00000 -0.00010 -0.00014 -1.56276 X28 11.90268 -0.00000 0.00000 0.00084 0.00085 11.90352 Y28 -0.39254 -0.00000 0.00000 -0.00174 -0.00177 -0.39431 Z28 1.29567 0.00000 0.00000 -0.00061 -0.00066 1.29502 X29 9.75106 0.00000 0.00000 0.00074 0.00074 9.75180 Y29 0.45882 0.00000 0.00000 -0.00065 -0.00086 0.45796 Z29 -2.64293 -0.00000 0.00000 -0.00032 -0.00040 -2.64333 X30 11.97397 0.00000 0.00000 0.00088 0.00088 11.97486 Y30 0.41400 -0.00000 0.00000 -0.00165 -0.00179 0.41221 Z30 -1.21921 0.00000 0.00000 -0.00058 -0.00066 -1.21987 X31 14.31220 0.00000 0.00000 0.00108 0.00108 14.31328 Y31 1.18331 -0.00000 0.00000 -0.00262 -0.00282 1.18049 Z31 -2.32464 -0.00000 0.00000 -0.00084 -0.00097 -2.32561 X32 -2.93319 -0.00000 0.00000 0.00048 0.00049 -2.93270 Y32 -3.80745 -0.00000 0.00000 0.00051 0.00054 -3.80691 Z32 1.90650 -0.00000 0.00000 0.00010 0.00026 1.90676 X33 -0.48183 -0.00000 0.00000 -0.00136 -0.00135 -0.48318 Y33 2.02212 -0.00000 0.00000 0.00093 0.00095 2.02308 Z33 1.96939 0.00000 0.00000 0.00168 0.00156 1.97094 X34 -3.03431 0.00000 0.00000 -0.00173 -0.00171 -3.03602 Y34 0.71933 -0.00000 0.00000 0.00018 0.00030 0.71963 Z34 3.70864 0.00000 0.00000 0.00061 0.00056 3.70920 X35 -0.17421 -0.00000 0.00000 0.00058 0.00057 -0.17365 Y35 -3.98371 0.00000 0.00000 0.00182 0.00161 -3.98210 Z35 -3.15494 -0.00000 0.00000 0.00010 0.00026 -3.15468 X36 -3.33360 -0.00000 0.00000 0.00079 0.00077 -3.33283 Y36 -4.98718 0.00000 0.00000 0.00108 0.00090 -4.98628 Z36 -2.67709 -0.00000 0.00000 -0.00007 0.00014 -2.67695 X37 -0.81705 -0.00000 0.00000 0.00113 0.00112 -0.81593 Y37 -6.62201 0.00000 0.00000 0.00140 0.00129 -6.62072 Z37 -1.20400 -0.00000 0.00000 -0.00029 -0.00001 -1.20401 X38 -1.85049 0.00000 0.00000 -0.00025 -0.00024 -1.85073 Y38 2.24099 0.00000 0.00000 0.00153 0.00136 2.24235 Z38 -2.56277 0.00000 0.00000 0.00130 0.00117 -2.56160 X39 -5.05389 -0.00000 0.00000 0.00011 0.00010 -5.05379 Y39 -0.17067 0.00000 0.00000 0.00219 0.00191 -0.16876 Z39 -4.83957 0.00000 0.00000 0.00036 0.00035 -4.83922 X40 -11.31241 -0.00000 0.00000 0.00018 0.00019 -11.31222 Y40 -2.01567 0.00000 0.00000 -0.00320 -0.00316 -2.01883 Z40 1.82892 -0.00000 0.00000 -0.00105 -0.00095 1.82797 X41 -9.60588 -0.00000 0.00000 0.00040 0.00039 -9.60549 Y41 -0.74409 0.00000 0.00000 0.00113 0.00081 -0.74328 Z41 -5.97784 -0.00000 0.00000 -0.00030 -0.00026 -5.97810 X42 -6.68613 0.00000 0.00000 -0.00277 -0.00274 -6.68888 Y42 3.78255 -0.00000 0.00000 -0.00094 -0.00079 3.78177 Z42 4.39870 0.00000 0.00000 -0.00042 -0.00060 4.39809 X43 5.75527 -0.00000 0.00000 0.00015 0.00016 5.75543 Y43 -2.37364 -0.00000 0.00000 0.00257 0.00278 -2.37086 Z43 6.10352 -0.00000 0.00000 0.00032 0.00039 6.10391 X44 -5.66781 0.00000 0.00000 -0.00105 -0.00104 -5.66885 Y44 8.20690 0.00000 0.00000 0.00071 0.00057 8.20747 Z44 -1.99654 0.00000 0.00000 0.00099 0.00060 -1.99594 X45 9.61742 -0.00000 0.00000 0.00061 0.00062 9.61804 Y45 -1.77890 -0.00000 0.00000 -0.00106 -0.00095 -1.77985 Z45 4.29923 -0.00000 0.00000 -0.00046 -0.00043 4.29880 X46 5.75948 -0.00000 0.00000 0.00045 0.00044 5.75992 Y46 -0.25967 0.00000 0.00000 0.00094 0.00075 -0.25893 Z46 -2.63925 -0.00000 0.00000 0.00008 0.00005 -2.63921 X47 13.62558 0.00000 0.00000 0.00096 0.00097 13.62655 Y47 -0.43584 -0.00000 0.00000 -0.00258 -0.00256 -0.43840 Z47 2.39046 -0.00000 0.00000 -0.00083 -0.00088 2.38958 X48 9.81124 0.00000 0.00000 0.00078 0.00077 9.81201 Y48 1.08185 0.00000 0.00000 -0.00060 -0.00089 1.08096 Z48 -4.58659 0.00000 0.00000 -0.00030 -0.00041 -4.58701 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003657 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-4.342466D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.229248D+01 0.582691D+01 0.194365D+02 x -0.157724D+01 -0.400895D+01 -0.133724D+02 y -0.100048D+01 -0.254298D+01 -0.848246D+01 z 0.132921D+01 0.337853D+01 0.112695D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.277453D+03 0.411143D+02 0.457458D+02 aniso 0.213139D+03 0.315839D+02 0.351418D+02 xx 0.400179D+03 0.593004D+02 0.659806D+02 yx 0.255388D+02 0.378446D+01 0.421078D+01 yy 0.176178D+03 0.261069D+02 0.290478D+02 zx -0.204141D+02 -0.302506D+01 -0.336584D+01 zy -0.344167D+02 -0.510003D+01 -0.567455D+01 zz 0.256002D+03 0.379355D+02 0.422090D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.93083671 -0.90525285 3.29030536 9 -2.12133956 1.43350638 7.21450184 9 -10.74196955 -0.21185186 8.19690886 8 -2.76437464 -0.36500822 -0.56727800 7 -2.49012781 4.67366059 1.93517087 7 2.74696196 -2.13871465 -0.84264400 7 -3.94492466 4.88089945 -0.14895101 7 -5.11917321 7.74362330 2.77802860 7 8.79530026 -2.89612646 -13.80878634 6 -2.08078931 0.05142117 1.96095874 6 -0.25714009 -2.11502235 2.74162578 6 -0.71067502 2.61856495 2.14519234 6 -4.41179352 -0.00182401 3.65945020 6 -1.36802927 -4.69004404 2.07017389 6 2.28773040 -1.80960374 1.53365981 6 -4.34204065 0.66894100 6.19634744 6 -6.74524615 -0.76136373 2.71119116 6 5.23572502 -1.68313936 -1.42956243 6 -6.42418761 0.62408384 7.76574104 6 -8.89377478 -0.84620188 4.21145541 6 -3.24134286 6.36920979 3.66332443 6 6.70262275 -0.98611832 0.58247723 6 -8.69332042 -0.14721803 6.72067106 6 6.04781704 -1.95049191 -4.06545794 6 -5.48229182 6.75280671 0.45348590 6 8.58970261 -1.80247433 -4.76691486 6 4.22785048 -2.35939571 -5.93590043 6 9.30237007 -2.04198159 -7.26655496 6 4.92384338 -2.60320629 -8.44144080 6 7.46875928 -2.44376865 -9.12575980 6 8.19963485 -2.69405099 -11.71116457 1 -0.01900251 -1.95890700 4.78511736 1 0.63316529 2.72939296 0.59088908 1 0.28969639 2.82783270 3.92401761 1 -1.53548928 -4.84719896 0.02914947 1 -3.22876139 -4.92068214 2.91782576 1 -0.14201453 -6.19382269 2.75401675 1 -3.48516377 1.20407468 -1.19079886 1 -6.83683609 -1.30163830 0.74553692 1 -6.28152028 1.17554949 9.72312470 1 -10.69908477 -1.43753665 3.46760122 1 -2.37537928 6.51697577 5.49975020 1 8.68123962 -0.51762126 0.61515495 1 -6.90302547 7.42337046 -0.83978869 1 10.03179253 -1.51605096 -3.34774197 1 2.26732421 -2.47483427 -5.37950871 1 11.27049164 -1.92972886 -7.79825026 1 3.51032180 -2.91498123 -9.88171139 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.229248D+01 0.582691D+01 0.194365D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.229248D+01 0.582691D+01 0.194365D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.277453D+03 0.411143D+02 0.457458D+02 aniso 0.213139D+03 0.315839D+02 0.351418D+02 xx 0.306369D+03 0.453992D+02 0.505134D+02 yx -0.107366D+02 -0.159099D+01 -0.177022D+01 yy 0.167903D+03 0.248807D+02 0.276835D+02 zx -0.650614D+02 -0.964110D+01 -0.107272D+02 zy 0.335404D+02 0.497017D+01 0.553006D+01 zz 0.358086D+03 0.530629D+02 0.590405D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C22H17F2N 5O1S1\JACOL\25-Jul-2023\0\\# p PW6B95D3/6-31g(d,p) nosymm freq int=ult rafine\\gaussian input\\0,1\S,0.720599,-1.677082,2.59569\F,-3.557027,- 0.785663,1.772315\F,-6.944214,-0.911236,-1.444818\O,-0.781295,0.23917, -1.264797\N,-2.097504,1.978557,0.766511\N,1.539975,-1.076988,0.24764\N ,-1.898746,2.702633,-0.354747\N,-3.687515,3.47702,0.776933\N,8.578478, 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