Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17385.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= 17387. 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 28-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=1619000) ---------------------------------------------------------------------- 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=-55,75=-5,124=31,140=1,174=1000000,176=1619000/1,2,3; 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 0.72935 -1.6249 2.61062 F -3.5454 -0.86291 1.76369 F -6.95747 -0.95029 -1.43635 O -0.78411 0.24903 -1.25669 N -2.1332 1.99571 0.75467 N 1.54938 -1.06921 0.24774 N -1.91966 2.72105 -0.36172 N -3.72615 3.49574 0.74547 N 8.62983 0.90719 -1.70747 C -1.49836 -0.21085 -0.13859 C -0.8799 -1.5789 0.27217 C -1.34078 0.81059 1.01319 C -2.97703 -0.40727 -0.48663 C -0.78426 -2.51993 -0.93126 C 0.48023 -1.40209 0.89489 C -3.93312 -0.72942 0.47344 C -3.43013 -0.27671 -1.79979 C 2.64359 -0.96317 1.081 C -5.27443 -0.9165 0.1907 C -4.76789 -0.45774 -2.1369 C -3.22155 2.4618 1.39084 C 2.3863 -1.22423 2.399 C -5.66769 -0.77396 -1.13168 C 3.94147 -0.57564 0.49794 C -2.8982 3.60969 -0.32016 C 5.13116 -0.66722 1.22998 C 3.98416 -0.1027 -0.81906 C 6.33851 -0.28506 0.66743 C 5.18832 0.28039 -1.39024 C 6.3702 0.19239 -0.64758 C 7.62211 0.58848 -1.23572 H -1.54648 -2.00672 1.02962 H -0.28707 1.09493 1.07477 H -1.66436 0.39722 1.96876 H -0.10196 -2.09617 -1.66864 H -1.76669 -2.6586 -1.38868 H -0.40377 -3.49375 -0.61562 H -0.97925 1.19684 -1.36116 H -2.70116 -0.03604 -2.56481 H -5.98343 -1.16113 0.97122 H -5.11919 -0.35723 -3.15652 H -3.59362 2.02025 2.30499 H 3.06348 -1.19352 3.23922 H -3.01078 4.3655 -1.08355 H 5.11925 -1.0539 2.24384 H 3.05851 -0.04114 -1.37998 H 7.26025 -0.35854 1.23367 H 5.22259 0.64946 -2.40928 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 0.729348 -1.624898 2.610618 2 9 0 -3.545403 -0.862911 1.763687 3 9 0 -6.957472 -0.950289 -1.436352 4 8 0 -0.784109 0.249032 -1.256688 5 7 0 -2.133202 1.995714 0.754672 6 7 0 1.549383 -1.069206 0.247735 7 7 0 -1.919659 2.721048 -0.361717 8 7 0 -3.726153 3.495737 0.745468 9 7 0 8.629831 0.907190 -1.707469 10 6 0 -1.498360 -0.210848 -0.138592 11 6 0 -0.879896 -1.578901 0.272166 12 6 0 -1.340775 0.810592 1.013188 13 6 0 -2.977033 -0.407272 -0.486628 14 6 0 -0.784259 -2.519934 -0.931263 15 6 0 0.480234 -1.402089 0.894885 16 6 0 -3.933123 -0.729423 0.473442 17 6 0 -3.430134 -0.276706 -1.799792 18 6 0 2.643594 -0.963172 1.081002 19 6 0 -5.274426 -0.916499 0.190702 20 6 0 -4.767886 -0.457736 -2.136898 21 6 0 -3.221553 2.461803 1.390842 22 6 0 2.386303 -1.224226 2.398998 23 6 0 -5.667691 -0.773958 -1.131684 24 6 0 3.941466 -0.575639 0.497944 25 6 0 -2.898199 3.609686 -0.320156 26 6 0 5.131159 -0.667219 1.229979 27 6 0 3.984158 -0.102702 -0.819063 28 6 0 6.338505 -0.285063 0.667431 29 6 0 5.188317 0.280386 -1.390236 30 6 0 6.370199 0.192390 -0.647576 31 6 0 7.622112 0.588476 -1.235718 32 1 0 -1.546480 -2.006718 1.029616 33 1 0 -0.287071 1.094926 1.074772 34 1 0 -1.664356 0.397215 1.968755 35 1 0 -0.101959 -2.096171 -1.668636 36 1 0 -1.766693 -2.658602 -1.388684 37 1 0 -0.403765 -3.493752 -0.615616 38 1 0 -0.979252 1.196844 -1.361155 39 1 0 -2.701155 -0.036037 -2.564812 40 1 0 -5.983429 -1.161125 0.971216 41 1 0 -5.119192 -0.357234 -3.156518 42 1 0 -3.593620 2.020249 2.304991 43 1 0 3.063480 -1.193518 3.239221 44 1 0 -3.010784 4.365495 -1.083549 45 1 0 5.119250 -1.053900 2.243841 46 1 0 3.058506 -0.041137 -1.379981 47 1 0 7.260249 -0.358541 1.233669 48 1 0 5.222591 0.649456 -2.409281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423959 0.000000 3 F 8.713224 4.678686 0.000000 4 O 4.556119 4.240734 6.291348 0.000000 5 N 4.974692 3.344273 6.062434 2.986054 0.000000 6 N 2.562122 5.319541 8.672766 3.073471 4.817899 7 N 5.894002 4.472711 6.325592 2.863793 1.348345 8 N 7.039260 4.479649 5.913451 4.817193 2.188069 9 N 9.352806 12.783525 15.699928 9.447679 11.094589 10 C 3.810561 2.869536 5.659758 1.404202 2.463709 11 C 2.839039 3.137229 6.344377 2.384934 3.818568 12 C 3.573346 2.867795 6.375597 2.403656 1.448891 13 C 4.981245 2.365284 4.128043 2.415087 2.833235 14 C 3.954367 4.199095 6.389637 2.788023 5.005307 15 C 1.747982 4.153466 7.807577 2.992329 4.288913 16 C 5.206537 1.353838 3.583683 3.723844 3.277984 17 C 6.210526 3.613213 3.609420 2.751874 3.656667 18 C 2.538099 6.227343 9.925609 4.322428 5.628435 19 C 6.511768 2.338092 2.341173 4.859665 4.320455 20 C 7.356681 4.107699 2.351098 4.140624 4.617592 21 C 5.813656 3.361193 5.795903 4.224560 1.344046 22 C 1.717795 5.976563 10.104013 5.058265 5.787724 23 C 7.459962 3.590988 1.336956 4.991143 4.870527 24 C 3.985227 7.598542 11.075591 5.107825 6.601466 25 C 7.010664 4.976485 6.206204 4.079272 2.084558 26 C 4.711608 8.695163 12.382425 6.481776 7.751649 27 C 4.967251 7.996424 10.991757 4.801208 6.655981 28 C 6.085538 9.961291 13.477813 7.397237 8.773789 29 C 6.286441 9.355866 12.208066 5.974001 7.819694 30 C 6.762955 10.258997 13.399802 7.180414 8.804891 31 C 8.197775 11.654027 14.661934 8.413098 10.055253 32 H 2.797275 2.417198 6.039526 3.301031 4.054541 33 H 3.284718 3.863218 7.415045 2.529484 2.078962 34 H 3.198554 2.273391 6.436427 3.346681 2.061313 35 H 4.384653 5.015883 6.954499 2.476895 5.171256 36 H 4.826301 4.040515 5.464869 3.072007 5.137213 37 H 3.896812 4.738385 7.077704 3.816290 5.916323 38 H 5.162996 4.537880 6.352555 0.973315 2.538999 39 H 6.409205 4.486912 4.497278 2.338272 3.933136 40 H 6.925612 2.580874 2.605685 5.829668 4.983650 41 H 8.310972 5.190466 2.586495 4.771777 5.454348 42 H 5.662911 2.933930 5.842709 4.869920 2.130003 43 H 2.455484 6.779663 11.060724 6.090820 6.584048 44 H 7.969960 5.977357 6.630111 4.683303 3.124911 45 H 4.442049 8.680048 12.625441 6.985770 8.007236 46 H 4.884481 7.359998 10.057313 3.855527 5.971544 47 H 6.793550 10.830393 14.478355 8.442909 9.695817 48 H 7.110647 9.827443 12.323137 6.129376 8.119772 6 7 8 9 10 6 N 0.000000 7 N 5.174139 0.000000 8 N 6.994121 2.255975 0.000000 9 N 7.606688 10.788553 12.860319 0.000000 10 C 3.189791 2.970403 4.414000 10.309784 0.000000 11 C 2.482294 4.469058 5.837563 10.026690 1.556531 12 C 3.531653 2.423904 3.601625 10.335584 1.547504 13 C 4.633129 3.304547 4.160856 11.744682 1.531726 14 C 2.990072 5.392718 6.903221 10.048521 2.543648 15 C 1.293327 4.933436 6.457919 8.861205 2.530210 16 C 5.497660 4.081333 4.238964 12.855454 2.563509 17 C 5.442060 3.651866 4.560406 12.118287 2.548661 18 C 1.379447 6.039718 7.782553 6.863589 4.382828 19 C 6.825756 4.979094 4.708794 14.151228 3.855522 20 C 6.779990 4.622589 5.002318 13.473910 3.839789 21 C 6.044547 2.198545 1.319147 12.347941 3.528686 22 C 2.313525 6.459725 7.897742 7.770949 4.749411 23 C 7.353647 5.182245 5.052085 14.407530 4.322805 24 C 2.455254 6.779377 8.685030 5.389192 5.489076 25 C 6.480395 1.322477 1.354270 11.921560 4.072959 26 C 3.735708 7.982975 9.798823 4.831984 6.784673 27 C 2.828483 6.560319 8.651325 4.836468 5.525644 28 C 4.871008 8.848340 10.751645 3.508816 7.878555 29 C 4.212622 7.585381 9.714293 3.512483 6.820526 30 C 5.062951 8.671653 10.713963 2.596199 7.895308 31 C 6.467347 9.816167 11.881094 1.157422 9.220933 32 H 3.327857 4.942352 5.925262 10.933426 2.142936 33 H 2.956353 2.715348 4.207092 9.342765 2.155115 34 H 3.929430 3.300982 3.917688 10.942805 2.199592 35 H 2.730213 5.312031 7.087462 9.233951 2.800966 36 H 4.024973 5.478932 6.802204 10.995645 2.761563 37 H 3.230880 6.402042 7.857720 10.107734 3.493301 38 H 3.757327 2.050961 4.155507 9.619683 1.935389 39 H 5.200474 3.614676 4.947929 11.402454 2.713636 40 H 7.568033 5.776002 5.180021 15.000022 4.717048 41 H 7.521020 5.246308 5.657865 13.882872 4.715902 42 H 6.342516 3.225616 2.150986 12.913229 3.916504 43 H 3.355135 7.288502 8.620153 7.737375 5.760698 44 H 7.218270 2.101381 2.147914 12.159485 4.911546 45 H 4.090064 8.401512 10.059099 5.637633 7.083748 46 H 2.446188 5.783481 7.940945 5.660939 4.725979 47 H 5.838759 9.813248 11.653104 3.482545 8.866687 48 H 4.848298 7.713349 9.906249 3.488302 7.146141 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.519219 2.531794 0.000000 14 C 1.530664 3.896537 3.077223 0.000000 15 C 1.506318 2.868105 3.853691 2.486632 0.000000 16 C 3.175582 3.063207 1.392704 3.885160 4.484174 17 C 3.534464 3.668855 1.395259 3.575901 4.880446 18 C 3.667195 4.361884 5.861564 4.268828 2.215268 19 C 4.444919 4.374121 2.448694 4.898103 5.817885 20 C 4.709253 4.824602 2.435794 4.644944 6.134026 21 C 4.802300 2.531096 3.437481 6.012510 5.373906 22 C 3.913728 4.466773 6.144886 4.777234 2.434562 23 C 5.053881 5.082664 2.791092 5.190039 6.503731 24 C 4.929812 5.485361 6.990233 5.306166 3.580602 25 C 5.598734 3.469626 4.021179 6.512637 6.165065 26 C 6.154783 6.642052 8.291989 6.564731 4.720532 27 C 5.198939 5.704924 6.975776 5.347280 4.111388 28 C 7.344084 7.764750 9.387547 7.634411 5.968151 29 C 6.560773 6.977579 8.243926 6.612421 5.497140 30 C 7.519792 7.911980 9.367830 7.656595 6.293905 31 C 8.902549 9.243390 10.672138 8.967830 7.714158 32 H 1.095943 2.824858 2.627490 2.165506 2.119268 33 H 2.853939 1.093129 3.454050 4.163963 2.618435 34 H 2.720078 1.090272 2.898142 4.206475 2.998326 35 H 2.153942 4.144408 3.537736 1.090334 2.718886 36 H 2.170388 4.240955 2.710556 1.092538 3.441249 37 H 2.163680 4.696634 4.020535 1.092122 2.727292 38 H 3.222168 2.432569 2.707234 3.746634 3.738217 39 H 3.707541 3.920395 2.129031 3.537332 4.894572 40 H 5.168100 5.044171 3.425204 5.700628 6.468603 41 H 5.587484 5.746886 3.423399 5.331105 6.989933 42 H 4.944750 2.864845 3.750490 6.243325 5.504279 43 H 4.949965 5.326269 7.140583 5.827299 3.494649 44 H 6.458676 4.452255 4.810068 7.238076 7.026125 45 H 6.336630 6.835405 8.568745 6.861630 4.843696 46 H 4.539308 5.079997 6.112272 4.594848 3.697931 47 H 8.287082 8.682920 10.380932 8.606547 6.868215 48 H 7.028235 7.403853 8.488056 6.950670 6.133213 16 17 18 19 20 16 C 0.000000 17 C 2.371823 0.000000 18 C 6.608856 6.757247 0.000000 19 C 1.383486 2.787977 7.968052 0.000000 20 C 2.754000 1.391400 8.095701 2.425854 0.000000 21 C 3.395862 4.209879 6.799000 4.131289 4.833198 22 C 6.624782 7.235922 1.368014 7.978599 8.505544 23 C 2.363713 2.387528 8.602862 1.386968 1.385677 24 C 7.876129 7.727188 1.474656 9.227310 9.099951 25 C 4.530864 4.192412 7.320228 5.137488 4.831170 26 C 9.096012 9.089981 2.509534 10.460327 10.458051 27 C 8.046533 7.480898 2.479469 9.348972 8.857822 28 C 10.283065 10.075394 3.779317 11.639852 11.456265 29 C 9.364490 8.646143 3.758865 10.648985 10.011409 30 C 10.405040 9.878977 4.267422 11.727303 11.256006 31 C 11.755065 11.100399 5.706176 13.062171 12.466705 32 H 2.763490 3.814006 4.318373 3.973655 4.775313 33 H 4.121109 4.474744 3.581146 5.449873 5.727415 34 H 2.941526 4.215933 4.604041 4.233193 5.217205 35 H 4.597207 3.795313 4.047500 5.621670 4.967355 36 H 3.447124 2.934191 5.331460 4.222982 3.796155 37 H 4.613451 4.572807 4.309147 5.569176 5.529669 38 H 3.975123 2.893195 4.873891 5.032196 4.206324 39 H 3.351047 1.083784 6.535892 3.871666 2.152282 40 H 2.153578 3.870400 8.629992 1.082464 3.410671 41 H 3.836912 2.167973 8.864795 3.397169 1.083117 42 H 3.321224 4.706588 7.021523 3.989964 5.220123 43 H 7.537730 8.270382 2.210718 8.882054 9.527556 44 H 5.406766 4.715813 8.065480 5.886192 5.240278 45 H 9.229575 9.489308 2.736658 10.595412 10.830593 46 H 7.265796 6.506472 2.660590 8.524732 7.873937 47 H 11.225287 11.112735 4.658582 12.590360 12.491861 48 H 9.697345 8.723469 4.629673 10.927007 10.055332 21 22 23 24 25 21 C 0.000000 22 C 6.786106 0.000000 23 C 4.776702 8.805412 0.000000 24 C 7.831485 2.540316 9.748380 0.000000 25 C 2.085595 7.660709 5.248333 8.060226 0.000000 26 C 8.921012 3.034979 11.054592 1.399868 9.228512 27 C 7.961321 3.763891 9.680212 1.400000 7.835660 28 C 9.973129 4.415909 12.150085 2.420528 10.072790 29 C 9.122439 4.947063 10.910151 2.419223 8.810281 30 C 10.065142 5.211510 12.086314 2.792996 9.883740 31 C 11.313410 6.626518 13.359862 4.231773 10.983757 32 H 4.785816 4.237249 4.814073 5.696333 5.932371 33 H 3.252605 3.778752 6.108375 4.583017 3.884306 34 H 2.649787 4.384292 5.197216 5.876646 4.132971 35 H 6.314064 4.847410 5.745776 4.832740 6.495703 36 H 6.005075 5.800978 4.340014 6.362482 6.458598 37 H 6.887266 4.692880 5.947480 5.351302 7.534476 38 H 3.768491 5.597079 5.090990 5.550803 3.253897 39 H 4.707145 7.206485 3.376199 7.334580 4.285861 40 H 4.574894 8.490875 2.161429 9.953408 5.826399 41 H 5.676838 9.378054 2.138799 9.772324 5.358565 42 H 1.081236 6.804038 4.890818 8.171999 3.146636 43 H 7.501967 1.079577 9.773136 2.944017 8.442840 44 H 3.129070 8.514791 5.785797 8.674659 1.080135 45 H 9.091577 2.742642 11.306221 2.159645 9.623025 46 H 7.306251 4.016496 8.760433 2.142875 7.066404 47 H 10.855746 5.085543 13.149110 3.406280 11.016137 48 H 9.435524 5.888528 11.056971 3.405010 8.892392 26 27 28 29 30 26 C 0.000000 27 C 2.415132 0.000000 28 C 1.385708 2.790317 0.000000 29 C 2.786889 1.386721 2.424182 0.000000 30 C 2.408186 2.410328 1.399360 1.398618 0.000000 31 C 3.723074 3.726397 2.456154 2.458079 1.438778 32 H 6.813609 6.134399 8.078878 7.512923 8.385872 33 H 5.699690 4.823310 6.780011 6.059671 6.935438 34 H 6.917936 6.318826 8.136629 7.632535 8.452291 35 H 6.150561 4.625154 7.086388 5.806251 6.940382 36 H 7.642209 6.318970 8.692268 7.550485 8.653693 37 H 6.483124 5.549277 7.576285 6.790842 7.712020 38 H 6.893898 5.159275 7.736975 6.235355 7.452017 39 H 8.726051 6.909811 9.603378 7.982701 9.274559 40 H 11.128565 10.182247 12.356773 11.509228 12.532542 41 H 11.153795 9.402099 12.079181 10.477168 11.772977 42 H 9.192383 8.466957 10.326818 9.685259 10.551607 43 H 2.930758 4.301999 4.262063 5.302754 5.287941 44 H 9.847429 8.304454 10.587862 9.165557 10.276562 45 H 1.085164 3.402145 2.136062 3.871899 3.387979 46 H 3.391130 1.084090 3.874247 2.153968 3.399744 47 H 2.151353 3.874524 1.084268 3.403822 2.152858 48 H 3.871202 2.151337 3.403637 1.084362 2.151631 31 32 33 34 35 31 C 0.000000 32 H 9.794378 0.000000 33 H 8.255303 3.347887 0.000000 34 H 9.825666 2.583558 1.784074 0.000000 35 H 8.188774 3.061896 4.212322 4.678533 0.000000 36 H 9.935621 2.514283 4.727248 4.541023 1.779337 37 H 9.025731 2.494766 4.891523 4.838149 1.775717 38 H 8.623764 4.037368 2.534412 3.492431 3.421715 39 H 10.427193 4.258729 4.511480 4.670748 3.435564 40 H 13.893970 4.517184 6.127723 4.698713 6.514201 41 H 12.919933 5.745327 6.584981 6.226838 5.514555 42 H 11.848174 4.694020 3.647318 2.543492 6.702710 43 H 6.631871 5.176425 4.598696 5.147519 5.909471 44 H 11.284835 6.871299 4.772168 5.184272 7.110325 45 H 4.590103 6.842087 5.934011 6.942530 6.607180 46 H 4.609091 5.556578 4.302248 5.806170 3.780876 47 H 2.669393 8.961953 7.687643 8.986662 8.102150 48 H 2.671829 8.043730 6.534022 8.164610 6.036378 36 37 38 39 40 36 H 0.000000 37 H 1.775579 0.000000 38 H 3.935135 4.784214 0.000000 39 H 3.022308 4.586192 2.435926 0.000000 40 H 5.058896 6.252346 6.003479 4.954053 0.000000 41 H 4.434048 6.207188 4.772587 2.510017 4.293173 42 H 6.234785 7.007805 4.577504 5.360950 4.196580 43 H 6.847959 5.672092 6.574266 8.261814 9.326921 44 H 7.139945 8.293568 3.774193 4.654406 6.603197 45 H 7.948995 6.680798 7.433275 9.236770 11.175892 46 H 5.489421 4.948952 4.223321 5.880267 9.409521 47 H 9.677432 8.484487 8.777341 10.665929 13.270570 48 H 7.799677 7.213826 6.313561 7.954863 11.844022 41 42 43 44 45 41 H 0.000000 42 H 6.148811 0.000000 43 H 10.419260 7.451045 0.000000 44 H 5.571961 4.161980 9.299766 0.000000 45 H 11.596332 9.239493 2.288332 10.321764 0.000000 46 H 8.374410 7.879030 4.760781 7.506168 4.290040 47 H 13.134851 11.163012 4.725706 11.540370 2.467357 48 H 10.417498 10.091036 6.321700 9.129895 4.956172 46 47 48 46 H 0.000000 47 H 4.958483 0.000000 48 H 2.493921 4.294088 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): 0.2873505 0.0625956 0.0603062 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 3112.0691056304 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.619000 Nuclear repulsion after empirical dispersion term = 3112.0651374441 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -1794.86760302 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0070 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 0.13759060D+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= 2.44D+02 6.69D+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= 3.63D+01 1.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.23D-01 1.39D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.62D-03 7.82D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.12D-05 7.15D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.26D-07 2.41D-05. 107 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.77D-10 1.06D-06. 15 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.10D-12 6.70D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 3.55D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 989 with 147 vectors. Isotropic polarizability for W= 0.000000 272.95 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 -- -89.97542 -25.29493 -25.27759 -19.64902 -14.86708 Alpha occ. eigenvalues -- -14.80550 -14.77719 -14.76286 -14.76196 -10.66162 Alpha occ. eigenvalues -- -10.65637 -10.64244 -10.63442 -10.63013 -10.61534 Alpha occ. eigenvalues -- -10.60910 -10.60654 -10.59976 -10.59955 -10.58712 Alpha occ. eigenvalues -- -10.58623 -10.58559 -10.58059 -10.57999 -10.57867 Alpha occ. eigenvalues -- -10.57807 -10.57776 -10.57560 -10.57122 -10.56785 Alpha occ. eigenvalues -- -10.54540 -8.32175 -6.24148 -6.23929 -6.23738 Alpha occ. eigenvalues -- -1.39090 -1.37895 -1.21724 -1.16631 -1.09508 Alpha occ. eigenvalues -- -1.02695 -1.01344 -0.99370 -0.98479 -0.96301 Alpha occ. eigenvalues -- -0.93444 -0.91218 -0.90097 -0.87677 -0.87166 Alpha occ. eigenvalues -- -0.86607 -0.84802 -0.82661 -0.77008 -0.74656 Alpha occ. eigenvalues -- -0.73691 -0.73114 -0.72713 -0.71701 -0.69676 Alpha occ. eigenvalues -- -0.68964 -0.67526 -0.66044 -0.64008 -0.63456 Alpha occ. eigenvalues -- -0.62893 -0.62247 -0.61172 -0.60072 -0.58683 Alpha occ. eigenvalues -- -0.58302 -0.57726 -0.57023 -0.55952 -0.55032 Alpha occ. eigenvalues -- -0.54560 -0.54051 -0.53241 -0.53008 -0.51914 Alpha occ. eigenvalues -- -0.51512 -0.51312 -0.50878 -0.50360 -0.49683 Alpha occ. eigenvalues -- -0.48859 -0.47675 -0.47427 -0.47064 -0.46506 Alpha occ. eigenvalues -- -0.45377 -0.44477 -0.44034 -0.43590 -0.43546 Alpha occ. eigenvalues -- -0.43250 -0.42874 -0.42396 -0.41789 -0.41418 Alpha occ. eigenvalues -- -0.39903 -0.39237 -0.37524 -0.36185 -0.35861 Alpha occ. eigenvalues -- -0.35775 -0.34496 -0.34295 -0.33552 -0.32740 Alpha occ. eigenvalues -- -0.32460 -0.30993 -0.28290 Alpha virt. eigenvalues -- -0.03407 0.00066 0.00927 0.01594 0.02306 Alpha virt. eigenvalues -- 0.03668 0.03807 0.07944 0.08850 0.08959 Alpha virt. eigenvalues -- 0.11118 0.11748 0.12661 0.13801 0.14755 Alpha virt. eigenvalues -- 0.15123 0.15407 0.16209 0.16884 0.17542 Alpha virt. eigenvalues -- 0.17980 0.18123 0.18394 0.18926 0.19836 Alpha virt. eigenvalues -- 0.20265 0.20424 0.20877 0.21831 0.22284 Alpha virt. eigenvalues -- 0.22624 0.22997 0.23838 0.24138 0.24537 Alpha virt. eigenvalues -- 0.25007 0.25499 0.25688 0.26916 0.28261 Alpha virt. eigenvalues -- 0.28700 0.28795 0.29215 0.30526 0.31227 Alpha virt. eigenvalues -- 0.32540 0.33204 0.33604 0.34017 0.35614 Alpha virt. eigenvalues -- 0.36540 0.36868 0.37687 0.38924 0.40215 Alpha virt. eigenvalues -- 0.40842 0.41558 0.42136 0.44005 0.44844 Alpha virt. eigenvalues -- 0.47149 0.47433 0.48300 0.49020 0.51900 Alpha virt. eigenvalues -- 0.52488 0.53688 0.54071 0.54512 0.55460 Alpha virt. eigenvalues -- 0.55604 0.55770 0.56422 0.57111 0.57815 Alpha virt. eigenvalues -- 0.57944 0.58595 0.58889 0.59021 0.59957 Alpha virt. eigenvalues -- 0.60439 0.61335 0.61609 0.61946 0.62151 Alpha virt. eigenvalues -- 0.62278 0.63021 0.63372 0.63859 0.64658 Alpha virt. eigenvalues -- 0.65085 0.65440 0.65856 0.66279 0.67105 Alpha virt. eigenvalues -- 0.67896 0.68840 0.69438 0.69907 0.70060 Alpha virt. eigenvalues -- 0.70333 0.70840 0.71411 0.72137 0.72235 Alpha virt. eigenvalues -- 0.72759 0.74342 0.75506 0.75834 0.76629 Alpha virt. eigenvalues -- 0.77459 0.77991 0.78553 0.79332 0.79961 Alpha virt. eigenvalues -- 0.80925 0.81320 0.82309 0.82667 0.82740 Alpha virt. eigenvalues -- 0.83084 0.83543 0.83833 0.84537 0.85372 Alpha virt. eigenvalues -- 0.86065 0.86911 0.86948 0.87374 0.87537 Alpha virt. eigenvalues -- 0.88270 0.88755 0.89806 0.89914 0.90651 Alpha virt. eigenvalues -- 0.91100 0.91558 0.92102 0.92437 0.92647 Alpha virt. eigenvalues -- 0.92923 0.93684 0.94412 0.94630 0.94842 Alpha virt. eigenvalues -- 0.96128 0.97423 0.98132 0.98628 0.99390 Alpha virt. eigenvalues -- 0.99525 1.00514 1.01688 1.02115 1.02811 Alpha virt. eigenvalues -- 1.03495 1.03987 1.04452 1.05532 1.06062 Alpha virt. eigenvalues -- 1.07555 1.08259 1.08745 1.10664 1.12412 Alpha virt. eigenvalues -- 1.13971 1.15175 1.16518 1.16942 1.18267 Alpha virt. eigenvalues -- 1.18861 1.19622 1.20510 1.20833 1.21397 Alpha virt. eigenvalues -- 1.22777 1.23563 1.25089 1.26507 1.26991 Alpha virt. eigenvalues -- 1.27481 1.28349 1.28677 1.29554 1.31039 Alpha virt. eigenvalues -- 1.31750 1.32428 1.33809 1.35203 1.36341 Alpha virt. eigenvalues -- 1.37197 1.37610 1.38768 1.39349 1.40736 Alpha virt. eigenvalues -- 1.41225 1.41769 1.41946 1.42542 1.43030 Alpha virt. eigenvalues -- 1.43321 1.43633 1.43931 1.44645 1.45488 Alpha virt. eigenvalues -- 1.47680 1.47915 1.48430 1.48892 1.49128 Alpha virt. eigenvalues -- 1.49837 1.51465 1.52143 1.53772 1.54255 Alpha virt. eigenvalues -- 1.55553 1.56956 1.57613 1.57845 1.59519 Alpha virt. eigenvalues -- 1.60838 1.62864 1.65205 1.65494 1.66625 Alpha virt. eigenvalues -- 1.67851 1.69619 1.71270 1.72100 1.73801 Alpha virt. eigenvalues -- 1.75734 1.76462 1.78150 1.78553 1.80043 Alpha virt. eigenvalues -- 1.80394 1.80479 1.82025 1.82260 1.83380 Alpha virt. eigenvalues -- 1.84477 1.84631 1.85209 1.85625 1.85813 Alpha virt. eigenvalues -- 1.86963 1.87334 1.88689 1.89288 1.90016 Alpha virt. eigenvalues -- 1.90716 1.91149 1.92377 1.93836 1.95407 Alpha virt. eigenvalues -- 1.95564 1.96491 1.96678 1.97179 1.97641 Alpha virt. eigenvalues -- 1.97950 1.98649 1.99334 1.99801 2.00702 Alpha virt. eigenvalues -- 2.01570 2.01758 2.02313 2.02643 2.03795 Alpha virt. eigenvalues -- 2.04531 2.04996 2.05802 2.07536 2.08624 Alpha virt. eigenvalues -- 2.08981 2.09451 2.10018 2.10989 2.11361 Alpha virt. eigenvalues -- 2.12623 2.13100 2.13663 2.14077 2.15181 Alpha virt. eigenvalues -- 2.15965 2.16311 2.18383 2.19306 2.19668 Alpha virt. eigenvalues -- 2.21514 2.21879 2.24054 2.24617 2.25543 Alpha virt. eigenvalues -- 2.26545 2.27495 2.27707 2.28489 2.29179 Alpha virt. eigenvalues -- 2.30059 2.30256 2.30793 2.31783 2.31956 Alpha virt. eigenvalues -- 2.32559 2.33964 2.34110 2.35555 2.35859 Alpha virt. eigenvalues -- 2.37787 2.38029 2.38185 2.39862 2.40138 Alpha virt. eigenvalues -- 2.41486 2.41725 2.42453 2.43280 2.44030 Alpha virt. eigenvalues -- 2.44474 2.46153 2.47061 2.47722 2.48572 Alpha virt. eigenvalues -- 2.49613 2.50667 2.51173 2.51718 2.52756 Alpha virt. eigenvalues -- 2.53577 2.54595 2.55462 2.55594 2.56805 Alpha virt. eigenvalues -- 2.58304 2.59160 2.59375 2.59935 2.60144 Alpha virt. eigenvalues -- 2.60526 2.61115 2.61685 2.63269 2.64062 Alpha virt. eigenvalues -- 2.64598 2.65930 2.66611 2.67202 2.67451 Alpha virt. eigenvalues -- 2.68116 2.69765 2.70445 2.70539 2.71260 Alpha virt. eigenvalues -- 2.73443 2.74313 2.76119 2.76523 2.77702 Alpha virt. eigenvalues -- 2.78006 2.79350 2.80634 2.81275 2.84173 Alpha virt. eigenvalues -- 2.84484 2.86584 2.86945 2.87549 2.89223 Alpha virt. eigenvalues -- 2.89906 2.91853 2.92019 2.93859 2.96040 Alpha virt. eigenvalues -- 2.98060 2.98521 3.02218 3.05217 3.05276 Alpha virt. eigenvalues -- 3.05904 3.07758 3.10178 3.11203 3.12995 Alpha virt. eigenvalues -- 3.15410 3.17980 3.19436 3.19620 3.19803 Alpha virt. eigenvalues -- 3.21951 3.23485 3.26735 3.28711 3.29650 Alpha virt. eigenvalues -- 3.34924 3.35228 3.36831 3.39037 3.44404 Alpha virt. eigenvalues -- 3.44914 3.45364 3.46248 3.49315 3.50620 Alpha virt. eigenvalues -- 3.51214 3.55441 3.56863 3.76845 3.81860 Alpha virt. eigenvalues -- 3.82601 4.00265 4.04164 4.07458 4.09523 Alpha virt. eigenvalues -- 4.09979 4.11219 4.14937 4.16484 4.16693 Alpha virt. eigenvalues -- 4.18330 4.20562 4.24422 4.29427 4.33412 Alpha virt. eigenvalues -- 4.37768 4.37926 4.42612 4.43457 4.44963 Alpha virt. eigenvalues -- 4.45383 4.49654 4.53239 4.61407 4.64711 Alpha virt. eigenvalues -- 4.64896 4.76977 4.87280 4.91671 5.33196 Alpha virt. eigenvalues -- 5.75049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.360643 -0.000086 -0.000000 0.000065 0.000117 -0.087164 2 F -0.000086 9.123235 -0.000001 0.000015 -0.001589 -0.000001 3 F -0.000000 -0.000001 9.083702 0.000000 -0.000000 -0.000000 4 O 0.000065 0.000015 0.000000 8.231447 -0.004418 0.002882 5 N 0.000117 -0.001589 -0.000000 -0.004418 6.818266 0.000012 6 N -0.087164 -0.000001 -0.000000 0.002882 0.000012 6.870582 7 N -0.000002 -0.000007 -0.000000 -0.013423 0.261897 0.000002 8 N -0.000000 0.000026 -0.000000 -0.000008 -0.082514 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003951 0.001186 0.000000 0.232033 -0.045220 -0.003455 11 C -0.064334 -0.005316 -0.000000 -0.067326 0.003941 -0.066837 12 C 0.003398 -0.001257 -0.000000 -0.048649 0.234765 -0.003696 13 C -0.000250 -0.060791 0.000036 -0.061666 -0.015404 0.000029 14 C 0.003436 0.000089 -0.000000 -0.003342 -0.000092 -0.006289 15 C 0.309173 -0.000030 0.000000 -0.003249 0.000469 0.455881 16 C -0.000067 0.267110 0.003219 0.003072 0.000611 -0.000001 17 C 0.000005 0.002884 0.003109 -0.007138 0.000328 0.000003 18 C -0.087589 -0.000000 0.000000 0.000300 -0.000006 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-0.000058 -0.028720 0.005387 0.370426 0.000006 21 C 0.000000 0.000936 -0.000002 0.000009 0.000000 0.394785 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002759 -0.026447 -0.031391 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000261 0.000018 -0.000000 0.000000 0.006013 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000002 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 -0.004203 -0.000186 -0.000017 0.000006 0.000000 -0.000006 33 H 0.000001 0.000639 -0.000018 -0.000000 -0.000000 -0.000057 34 H -0.000008 0.000101 -0.000031 -0.000000 -0.000000 0.001642 35 H -0.025506 -0.000141 0.000044 0.000000 -0.000000 0.000000 36 H -0.027124 -0.000060 0.000030 -0.000001 -0.000003 -0.000000 37 H 0.568859 0.000003 0.000009 0.000000 0.000000 0.000000 38 H 0.000003 0.343641 -0.000223 -0.000000 0.000002 -0.000014 39 H 0.000009 -0.000223 0.525845 0.000010 -0.004167 0.000000 40 H 0.000000 -0.000000 0.000010 0.524509 -0.000109 0.000021 41 H 0.000000 0.000002 -0.004167 -0.000109 0.537462 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000021 -0.000000 0.497903 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000098 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000001 -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 -0.031192 0.000000 -0.000013 0.000093 -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 0.000003 0.000000 0.000457 -0.000000 -0.000000 5 N 0.000000 0.005124 0.000000 -0.000000 0.000000 0.000000 6 N 0.004043 0.000000 0.000008 0.012954 0.000001 -0.000002 7 N 0.000000 -0.050385 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041509 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000587 0.000546 10 C 0.000000 0.000005 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000134 0.000000 -0.000001 -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 0.002358 -0.000000 -0.000003 -0.000326 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000013 -0.000000 -0.000000 0.000000 0.000000 18 C -0.004369 0.000000 -0.011175 -0.010795 -0.000167 -0.000169 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 0.362125 -0.000000 0.004851 0.000625 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006486 0.000000 -0.035984 -0.034909 0.002646 0.002746 25 C 0.000000 0.406412 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002806 -0.000000 0.368502 0.004461 -0.029259 0.000595 27 C -0.000189 0.000000 0.004840 0.375595 0.000589 -0.028620 28 C 0.000110 -0.000000 -0.032610 0.000503 0.376782 0.003975 29 C 0.000003 -0.000000 0.000564 -0.033982 0.003934 0.377909 30 C -0.000001 -0.000000 0.003468 0.003337 -0.038121 -0.039736 31 C 0.000000 0.000000 -0.000210 -0.000172 -0.004804 -0.005058 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000030 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000142 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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000001 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 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.496648 -0.000000 0.001790 -0.000007 -0.000000 0.000000 44 H -0.000000 0.518034 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001790 -0.000000 0.575505 -0.000135 -0.004337 0.000016 46 H -0.000007 -0.000000 -0.000135 0.514197 0.000014 -0.003868 47 H -0.000000 -0.000000 -0.004337 0.000014 0.539277 -0.000138 48 H 0.000000 0.000000 0.000016 -0.003868 -0.000138 0.536915 Mulliken charges: 1 1 S 0.269597 2 F -0.308874 3 F -0.295394 4 O -0.584561 5 N -0.298858 6 N -0.439161 7 N -0.319584 8 N -0.474038 9 N -0.465167 10 C 0.236802 11 C -0.125530 12 C -0.084130 13 C 0.002440 14 C -0.344837 15 C 0.038059 16 C 0.312902 17 C -0.140211 18 C 0.246029 19 C -0.217320 20 C -0.169471 21 C 0.271864 22 C -0.379172 23 C 0.358771 24 C 0.065629 25 C 0.221156 26 C -0.143068 27 C -0.138419 28 C -0.108574 29 C -0.103942 30 C 0.057834 31 C 0.237563 32 H 0.129814 33 H 0.181400 34 H 0.151802 35 H 0.172013 36 H 0.127535 37 H 0.129121 38 H 0.357428 39 H 0.156851 40 H 0.162212 41 H 0.150364 42 H 0.169967 43 H 0.172403 44 H 0.156116 45 H 0.124922 46 H 0.171841 47 H 0.152991 48 H 0.154886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.269597 2 F -0.308874 3 F -0.295394 4 O -0.227132 5 N -0.298858 6 N -0.439161 7 N -0.319584 8 N -0.474038 9 N -0.465167 10 C 0.236802 11 C 0.004285 12 C 0.249072 13 C 0.002440 14 C 0.083832 15 C 0.038059 16 C 0.312902 17 C 0.016640 18 C 0.246029 19 C -0.055109 20 C -0.019107 21 C 0.441831 22 C -0.206769 23 C 0.358771 24 C 0.065629 25 C 0.377272 26 C -0.018146 27 C 0.033421 28 C 0.044417 29 C 0.050944 30 C 0.057834 31 C 0.237563 APT charges: 1 1 S -0.174693 2 F -0.497400 3 F -0.596209 4 O -0.668134 5 N -0.331804 6 N -0.552620 7 N -0.334106 8 N -0.498091 9 N -0.394316 10 C 0.511809 11 C 0.049498 12 C 0.262257 13 C -0.197705 14 C -0.009965 15 C 0.395798 16 C 0.526167 17 C 0.032786 18 C 0.167710 19 C -0.202731 20 C -0.158786 21 C 0.342221 22 C -0.070085 23 C 0.691864 24 C 0.225900 25 C 0.264878 26 C -0.145103 27 C -0.163566 28 C 0.017371 29 C 0.052768 30 C -0.031154 31 C 0.252900 32 H -0.000731 33 H -0.009462 34 H 0.049358 35 H 0.052248 36 H -0.006224 37 H -0.008912 38 H 0.377733 39 H 0.095765 40 H 0.095912 41 H 0.066065 42 H 0.098721 43 H 0.099888 44 H 0.068191 45 H 0.046963 46 H 0.098641 47 H 0.053348 48 H 0.055034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.174693 2 F -0.497400 3 F -0.596209 4 O -0.290401 5 N -0.331804 6 N -0.552620 7 N -0.334106 8 N -0.498091 9 N -0.394316 10 C 0.511809 11 C 0.048767 12 C 0.302153 13 C -0.197705 14 C 0.027147 15 C 0.395798 16 C 0.526167 17 C 0.128551 18 C 0.167710 19 C -0.106818 20 C -0.092720 21 C 0.440942 22 C 0.029804 23 C 0.691864 24 C 0.225900 25 C 0.333069 26 C -0.098140 27 C -0.064926 28 C 0.070719 29 C 0.107801 30 C -0.031154 31 C 0.252900 Electronic spatial extent (au): = 17232.5463 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9428 Y= -2.4203 Z= 3.3859 Tot= 5.7330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.4288 YY= -189.8868 ZZ= -169.4417 XY= -2.8341 XZ= 22.1161 YZ= -5.2477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8431 YY= 9.6990 ZZ= 30.1441 XY= -2.8341 XZ= 22.1161 YZ= -5.2477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -477.5507 YYY= 24.1180 ZZZ= -50.8933 XYY= 7.4045 XXY= -113.6435 XXZ= 176.3410 XZZ= -26.6624 YZZ= 15.7778 YYZ= -38.5017 XYZ= 20.8055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24240.6230 YYYY= -2720.4610 ZZZZ= -2012.0524 XXXY= -366.9439 XXXZ= 1382.0845 YYYX= 404.7504 YYYZ= 56.0747 ZZZX= 45.0295 ZZZY= 141.7015 XXYY= -3794.5051 XXZZ= -3394.7767 YYZZ= -799.4647 XXYZ= 47.2525 YYXZ= 55.5085 ZZXY= 14.6273 N-N= 3.112065137444D+03 E-N=-1.042425024469D+04 KE= 1.782471420910D+03 Exact polarizability: 388.935 21.968 175.581 -17.958 -35.683 254.336 Approx polarizability: 429.898 29.808 222.981 -33.607 -58.510 385.029 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 --- -7.3171 -3.0176 -2.2776 0.0018 0.0018 0.0023 Low frequencies --- 10.8563 22.4006 27.3047 Diagonal vibrational polarizability: 40.5171588 141.8532881 39.5898110 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 -- 10.7793 22.3883 27.2884 Red. masses -- 9.2748 8.1777 3.9639 Frc consts -- 0.0006 0.0024 0.0017 IR Inten -- 0.3976 0.2719 0.0382 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.17 -0.03 -0.03 0.02 -0.11 -0.02 -0.00 -0.01 2 9 0.04 0.07 0.04 0.11 -0.03 0.02 0.01 -0.07 -0.01 3 9 -0.06 0.10 0.14 -0.09 -0.06 0.23 -0.01 0.08 0.01 4 8 -0.01 -0.13 -0.08 -0.08 0.04 -0.13 0.00 -0.01 -0.00 5 7 0.12 -0.01 -0.10 -0.02 0.02 -0.06 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.00 0.03 0.06 -0.08 0.00 -0.03 -0.01 7 7 0.13 -0.05 -0.13 -0.10 0.02 -0.08 0.04 -0.01 0.02 8 7 0.19 0.06 -0.12 -0.06 -0.02 0.02 0.03 -0.01 0.01 9 7 -0.09 0.26 0.09 0.17 -0.11 0.20 -0.01 0.01 -0.01 10 6 0.01 -0.06 -0.04 -0.02 0.03 -0.09 0.00 -0.02 -0.01 11 6 -0.03 -0.07 -0.01 0.02 0.04 -0.13 0.00 -0.03 -0.02 12 6 0.08 -0.03 -0.08 0.02 0.04 -0.10 0.01 -0.03 0.00 13 6 -0.01 -0.02 0.01 -0.04 0.01 -0.01 0.00 -0.01 -0.00 14 6 -0.05 -0.10 0.01 0.04 0.08 -0.16 0.01 -0.01 -0.03 15 6 -0.02 -0.09 -0.01 0.01 0.05 -0.11 -0.00 -0.03 -0.01 16 6 0.01 0.05 0.05 0.03 -0.02 0.04 0.01 -0.03 -0.01 17 6 -0.04 -0.05 0.02 -0.12 0.01 0.02 -0.01 0.04 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.04 -0.05 -0.01 0.00 0.00 19 6 -0.01 0.09 0.09 0.02 -0.05 0.13 0.00 -0.00 -0.00 20 6 -0.06 -0.01 0.06 -0.14 -0.01 0.10 -0.01 0.07 0.01 21 6 0.16 0.06 -0.09 0.01 -0.00 -0.01 0.01 -0.02 0.01 22 6 -0.02 -0.14 -0.01 -0.03 0.02 -0.06 -0.02 0.02 0.00 23 6 -0.04 0.06 0.10 -0.07 -0.04 0.15 -0.01 0.05 0.01 24 6 -0.04 -0.01 0.02 0.03 0.02 -0.00 -0.01 0.01 0.01 25 6 0.17 -0.01 -0.14 -0.12 -0.01 -0.03 0.04 -0.00 0.02 26 6 -0.04 -0.01 0.01 0.00 -0.00 0.05 -0.04 0.23 0.08 27 6 -0.06 0.06 0.04 0.10 0.01 -0.00 0.02 -0.20 -0.07 28 6 -0.05 0.06 0.03 0.03 -0.03 0.10 -0.04 0.23 0.08 29 6 -0.07 0.13 0.06 0.13 -0.02 0.05 0.02 -0.21 -0.08 30 6 -0.07 0.13 0.05 0.10 -0.04 0.10 -0.01 0.01 -0.00 31 6 -0.08 0.20 0.08 0.13 -0.08 0.15 -0.01 0.01 -0.01 32 1 -0.04 -0.04 -0.00 0.03 0.00 -0.14 -0.00 -0.04 -0.03 33 1 0.09 -0.07 -0.12 0.02 0.06 -0.16 0.01 -0.04 0.01 34 1 0.09 0.01 -0.06 0.08 0.03 -0.09 -0.00 -0.04 -0.00 35 1 -0.03 -0.14 0.00 0.06 0.10 -0.13 0.01 -0.00 -0.02 36 1 -0.05 -0.07 0.00 0.05 0.09 -0.18 0.01 0.00 -0.04 37 1 -0.09 -0.11 0.03 0.04 0.07 -0.18 -0.00 -0.02 -0.05 38 1 0.03 -0.12 -0.10 -0.11 0.04 -0.12 0.02 -0.01 0.01 39 1 -0.06 -0.10 -0.01 -0.17 0.04 -0.02 -0.01 0.06 0.01 40 1 0.01 0.14 0.12 0.07 -0.07 0.17 0.00 -0.02 -0.00 41 1 -0.09 -0.03 0.07 -0.20 -0.00 0.12 -0.02 0.11 0.02 42 1 0.16 0.11 -0.07 0.07 -0.01 0.02 0.00 -0.03 -0.00 43 1 -0.02 -0.17 -0.01 -0.05 0.00 -0.04 -0.03 0.03 0.01 44 1 0.18 -0.03 -0.16 -0.18 -0.01 -0.03 0.06 0.01 0.03 45 1 -0.02 -0.06 -0.01 -0.05 0.00 0.05 -0.06 0.42 0.15 46 1 -0.06 0.06 0.04 0.12 0.02 -0.04 0.04 -0.36 -0.13 47 1 -0.05 0.06 0.03 0.01 -0.05 0.14 -0.06 0.41 0.14 48 1 -0.08 0.18 0.08 0.18 -0.03 0.04 0.04 -0.38 -0.14 4 5 6 A A A Frequencies -- 34.1526 37.2605 49.6031 Red. masses -- 7.8563 7.3139 8.3971 Frc consts -- 0.0054 0.0060 0.0122 IR Inten -- 0.5990 0.4609 0.2395 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.04 -0.04 0.04 -0.01 -0.07 0.28 0.02 2 9 -0.05 0.28 0.02 0.01 -0.21 -0.01 -0.01 -0.02 -0.02 3 9 0.04 -0.25 -0.06 -0.00 -0.21 0.00 -0.04 0.11 -0.01 4 8 -0.02 0.04 -0.04 -0.04 0.04 0.02 0.00 -0.10 -0.04 5 7 0.03 0.04 0.03 0.04 0.05 -0.00 0.04 -0.09 0.01 6 7 -0.02 0.02 -0.02 -0.03 0.01 -0.01 0.01 -0.16 -0.06 7 7 -0.05 0.03 0.01 0.20 0.10 0.06 -0.03 -0.10 -0.01 8 7 0.12 0.13 0.22 0.17 0.20 -0.05 0.16 0.04 0.20 9 7 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.01 0.09 0.09 10 6 -0.01 0.04 -0.03 -0.04 0.02 0.01 -0.00 -0.10 -0.04 11 6 -0.02 0.03 -0.03 -0.03 0.01 -0.02 0.00 -0.10 -0.04 12 6 0.04 0.03 -0.03 -0.05 -0.00 0.03 0.02 -0.11 -0.03 13 6 -0.01 0.03 -0.02 -0.04 0.00 0.01 -0.00 -0.08 -0.03 14 6 -0.04 0.03 -0.03 -0.01 0.05 -0.04 0.01 -0.10 -0.04 15 6 -0.02 0.01 -0.03 -0.03 0.02 -0.01 -0.01 -0.06 -0.04 16 6 -0.02 0.12 -0.00 -0.01 -0.13 -0.00 -0.01 -0.02 -0.02 17 6 0.02 -0.15 -0.05 -0.06 0.08 0.03 -0.00 -0.09 -0.03 18 6 -0.02 -0.02 -0.02 -0.03 0.03 -0.00 -0.02 0.02 -0.04 19 6 -0.01 0.04 -0.01 0.00 -0.21 -0.01 -0.02 0.04 -0.01 20 6 0.04 -0.24 -0.06 -0.05 0.02 0.03 -0.01 -0.03 -0.03 21 6 0.13 0.10 0.16 0.02 0.11 -0.07 0.15 -0.01 0.14 22 6 -0.02 -0.07 -0.03 -0.04 0.05 0.00 -0.07 0.28 0.00 23 6 0.02 -0.15 -0.04 -0.02 -0.13 0.01 -0.02 0.04 -0.02 24 6 -0.01 -0.01 -0.01 -0.03 0.02 0.00 -0.01 -0.02 -0.04 25 6 0.00 0.09 0.12 0.28 0.19 0.03 0.05 -0.02 0.11 26 6 -0.03 0.07 0.03 -0.03 -0.01 -0.01 -0.02 -0.09 -0.04 27 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 -0.00 0.02 -0.02 28 6 -0.03 0.07 0.03 -0.02 -0.03 -0.01 -0.01 -0.07 -0.02 29 6 0.01 -0.09 -0.03 -0.03 0.03 0.01 0.00 0.04 0.00 30 6 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.02 -0.02 -0.03 -0.00 0.00 0.04 0.05 32 1 -0.03 0.04 -0.03 -0.02 -0.02 -0.03 0.00 -0.10 -0.04 33 1 0.04 0.03 -0.08 -0.04 -0.06 0.11 0.03 -0.12 -0.05 34 1 0.09 0.03 -0.01 -0.14 -0.00 0.00 0.04 -0.11 -0.03 35 1 -0.04 0.03 -0.04 -0.01 0.07 -0.03 0.02 -0.10 -0.04 36 1 -0.04 0.02 -0.02 -0.01 0.05 -0.05 0.01 -0.09 -0.05 37 1 -0.03 0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.10 -0.04 38 1 -0.05 0.03 -0.06 0.03 0.06 0.08 -0.02 -0.11 -0.05 39 1 0.03 -0.22 -0.06 -0.08 0.18 0.04 0.01 -0.13 -0.04 40 1 -0.02 0.11 -0.00 0.03 -0.33 -0.02 -0.03 0.09 -0.01 41 1 0.06 -0.39 -0.08 -0.06 0.08 0.04 -0.01 -0.04 -0.03 42 1 0.21 0.12 0.20 -0.09 0.09 -0.12 0.22 0.02 0.18 43 1 -0.01 -0.12 -0.03 -0.05 0.06 0.00 -0.10 0.48 0.02 44 1 -0.04 0.09 0.14 0.41 0.24 0.07 0.03 -0.01 0.12 45 1 -0.04 0.14 0.05 -0.03 -0.03 -0.01 -0.03 -0.15 -0.07 46 1 0.02 -0.14 -0.06 -0.03 0.07 0.01 0.00 0.06 -0.03 47 1 -0.04 0.14 0.06 -0.02 -0.06 -0.01 -0.01 -0.11 -0.02 48 1 0.02 -0.14 -0.05 -0.02 0.05 0.01 0.01 0.09 0.02 7 8 9 A A A Frequencies -- 55.4630 68.0677 72.9559 Red. masses -- 8.9181 6.1788 7.5672 Frc consts -- 0.0162 0.0169 0.0237 IR Inten -- 0.8226 0.5005 0.0965 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.11 0.00 0.03 0.00 -0.04 0.13 -0.07 -0.01 2 9 -0.03 0.04 0.04 -0.10 0.13 0.05 -0.13 -0.12 -0.00 3 9 0.01 -0.08 -0.01 -0.05 0.05 -0.00 -0.07 0.11 -0.07 4 8 -0.01 0.06 0.06 -0.05 -0.02 0.03 -0.06 -0.06 0.05 5 7 -0.03 0.06 0.02 0.01 -0.05 0.05 -0.10 -0.00 -0.03 6 7 0.02 -0.13 -0.06 -0.00 0.02 -0.05 0.00 0.10 -0.01 7 7 0.03 0.07 0.04 0.21 0.08 0.17 -0.13 -0.09 -0.09 8 7 -0.10 -0.01 -0.11 -0.05 -0.11 -0.10 0.09 0.21 0.06 9 7 0.00 0.38 0.19 0.11 -0.09 0.08 0.16 -0.02 0.11 10 6 -0.02 0.06 0.05 -0.03 -0.05 0.03 -0.07 -0.04 0.05 11 6 -0.03 0.05 0.04 -0.00 -0.04 -0.01 -0.01 0.00 0.10 12 6 -0.03 0.06 0.05 -0.03 -0.07 0.05 -0.13 -0.01 0.03 13 6 -0.02 0.05 0.04 -0.04 -0.05 0.03 -0.06 -0.09 0.02 14 6 -0.10 0.03 0.05 -0.02 -0.04 -0.01 -0.05 -0.08 0.17 15 6 0.00 0.01 -0.01 0.01 -0.02 -0.04 0.03 0.06 0.02 16 6 -0.02 0.02 0.03 -0.07 0.05 0.03 -0.09 -0.08 -0.01 17 6 -0.01 0.05 0.04 -0.01 -0.14 0.01 -0.04 -0.06 0.01 18 6 0.04 -0.16 -0.09 -0.00 0.06 -0.06 0.05 0.03 -0.06 19 6 -0.01 -0.02 0.01 -0.07 0.10 0.02 -0.10 -0.02 -0.04 20 6 0.00 0.01 0.02 -0.01 -0.12 -0.00 -0.03 -0.00 -0.02 21 6 -0.11 0.01 -0.07 -0.14 -0.16 -0.12 0.03 0.18 0.06 22 6 0.05 -0.05 -0.06 0.01 0.06 -0.06 0.11 -0.06 -0.07 23 6 0.00 -0.03 0.01 -0.04 0.01 0.01 -0.07 0.03 -0.04 24 6 0.05 -0.23 -0.10 0.00 0.07 -0.05 0.05 0.04 -0.07 25 6 -0.01 0.03 -0.04 0.17 0.04 0.08 -0.01 0.04 -0.04 26 6 0.04 -0.18 -0.07 -0.02 0.06 -0.02 0.03 0.04 -0.04 27 6 0.08 -0.25 -0.11 0.03 0.08 -0.04 0.08 0.02 -0.07 28 6 0.03 -0.09 -0.02 0.00 0.04 0.00 0.05 0.03 -0.01 29 6 0.07 -0.17 -0.07 0.05 0.06 -0.02 0.10 0.01 -0.04 30 6 0.04 -0.05 -0.01 0.04 0.03 0.00 0.09 0.02 -0.01 31 6 0.02 0.16 0.09 0.07 -0.03 0.03 0.12 0.01 0.04 32 1 -0.01 0.07 0.07 0.02 -0.06 0.01 0.04 0.04 0.17 33 1 -0.04 0.06 0.07 -0.03 -0.08 0.06 -0.13 -0.02 0.08 34 1 -0.05 0.07 0.05 -0.04 -0.08 0.04 -0.19 0.01 0.02 35 1 -0.14 0.02 0.01 -0.06 -0.01 -0.04 -0.12 -0.10 0.09 36 1 -0.13 0.02 0.11 -0.03 -0.06 0.02 -0.08 -0.16 0.25 37 1 -0.08 0.04 0.04 0.02 -0.03 -0.03 0.01 -0.04 0.21 38 1 0.01 0.06 0.06 0.01 -0.00 0.09 -0.10 -0.07 0.01 39 1 -0.01 0.07 0.05 0.01 -0.22 0.01 -0.01 -0.07 0.03 40 1 -0.01 -0.05 0.01 -0.10 0.19 0.03 -0.12 -0.01 -0.06 41 1 0.01 0.00 0.02 0.02 -0.19 -0.02 -0.01 0.03 -0.03 42 1 -0.17 -0.02 -0.11 -0.31 -0.28 -0.25 0.08 0.28 0.13 43 1 0.07 -0.04 -0.08 0.02 0.09 -0.06 0.15 -0.13 -0.10 44 1 0.03 0.03 -0.04 0.30 0.13 0.14 0.00 0.00 -0.07 45 1 0.03 -0.18 -0.07 -0.04 0.06 -0.02 0.01 0.05 -0.04 46 1 0.09 -0.30 -0.14 0.05 0.09 -0.06 0.10 0.02 -0.09 47 1 0.02 -0.02 0.01 -0.01 0.02 0.02 0.03 0.04 0.02 48 1 0.08 -0.15 -0.06 0.08 0.05 -0.02 0.13 0.00 -0.05 10 11 12 A A A Frequencies -- 94.1191 119.0532 137.4418 Red. masses -- 5.9154 4.3343 7.2164 Frc consts -- 0.0309 0.0362 0.0803 IR Inten -- 2.1987 2.6321 3.3656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.03 0.02 -0.00 0.03 0.01 -0.05 0.06 2 9 -0.01 -0.02 -0.03 0.10 -0.02 -0.07 0.08 -0.04 -0.01 3 9 -0.08 0.12 0.04 -0.00 0.00 0.04 0.04 0.08 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.04 0.04 0.03 5 7 -0.09 -0.01 -0.05 -0.01 0.01 -0.06 -0.02 -0.00 -0.00 6 7 0.06 0.05 0.07 -0.03 0.05 0.02 -0.08 0.11 0.06 7 7 -0.01 0.08 0.02 0.00 0.16 0.04 -0.01 -0.01 -0.00 8 7 0.00 0.09 0.03 -0.05 -0.03 0.10 0.00 0.03 -0.01 9 7 -0.11 0.13 -0.16 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.01 0.01 11 6 0.07 0.03 -0.05 -0.03 0.02 0.06 0.02 0.00 -0.00 12 6 -0.08 -0.01 -0.06 0.04 0.04 -0.13 -0.01 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.09 -0.16 0.20 0.19 0.09 -0.07 15 6 0.04 0.07 0.03 -0.02 0.04 0.04 -0.04 0.02 0.08 16 6 -0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.06 -0.02 0.00 17 6 -0.03 -0.17 -0.05 -0.01 0.02 -0.06 0.06 -0.09 -0.02 18 6 0.06 -0.03 0.09 -0.01 0.01 0.00 -0.06 0.10 0.02 19 6 -0.04 0.03 0.00 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.12 -0.03 -0.03 0.02 -0.02 0.06 -0.09 -0.01 21 6 -0.08 -0.00 -0.04 -0.04 -0.10 -0.02 -0.01 0.02 -0.00 22 6 0.02 -0.06 0.08 0.02 -0.02 0.00 -0.01 0.04 0.02 23 6 -0.05 0.01 0.01 0.01 -0.00 -0.00 0.06 -0.00 0.02 24 6 0.07 -0.06 0.08 -0.01 0.00 -0.01 -0.10 0.06 -0.06 25 6 0.05 0.14 0.07 -0.02 0.14 0.14 0.00 0.01 -0.01 26 6 0.09 -0.06 0.05 -0.01 -0.00 -0.01 -0.08 0.00 -0.10 27 6 0.03 -0.08 0.08 -0.01 -0.00 -0.01 -0.13 -0.02 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.02 -0.13 -0.08 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.09 -0.17 31 6 -0.02 0.03 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 -0.01 32 1 0.06 -0.05 -0.10 -0.03 0.15 0.13 -0.03 -0.07 -0.09 33 1 -0.09 0.02 -0.04 0.04 0.08 -0.20 -0.02 0.02 0.04 34 1 -0.09 -0.02 -0.06 0.13 0.04 -0.10 -0.03 0.01 0.01 35 1 0.26 0.14 0.00 -0.12 -0.29 0.10 0.28 0.16 0.07 36 1 0.27 0.04 -0.16 -0.12 -0.21 0.27 0.25 0.12 -0.21 37 1 0.25 0.08 -0.08 -0.10 -0.12 0.34 0.16 0.07 -0.09 38 1 -0.08 0.02 -0.04 0.07 -0.08 -0.14 0.01 0.03 0.03 39 1 -0.03 -0.22 -0.07 -0.04 0.03 -0.08 0.07 -0.12 -0.02 40 1 -0.04 0.11 0.03 0.07 -0.04 0.00 0.05 0.05 0.02 41 1 -0.05 -0.16 -0.03 -0.06 0.04 -0.01 0.06 -0.12 -0.01 42 1 -0.14 -0.06 -0.09 -0.05 -0.23 -0.09 -0.02 0.03 -0.00 43 1 0.01 -0.12 0.09 0.03 -0.04 -0.01 0.02 0.01 0.00 44 1 0.12 0.21 0.14 -0.01 0.24 0.24 0.01 0.01 -0.01 45 1 0.12 -0.05 0.06 -0.01 0.00 -0.01 -0.07 0.03 -0.09 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 -0.00 -0.06 47 1 0.09 -0.05 -0.01 -0.01 -0.01 -0.01 -0.08 -0.07 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.11 -0.16 13 14 15 A A A Frequencies -- 146.0655 162.1202 190.2590 Red. masses -- 8.3094 6.2661 7.0297 Frc consts -- 0.1045 0.0970 0.1499 IR Inten -- 3.5473 2.2202 0.2020 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.05 0.05 0.10 -0.02 0.05 0.00 2 9 -0.12 0.06 0.00 -0.09 0.07 -0.00 -0.06 -0.20 0.01 3 9 -0.06 -0.12 -0.08 -0.06 -0.10 -0.04 -0.04 0.14 -0.06 4 8 -0.08 -0.07 -0.08 -0.05 -0.05 -0.07 -0.11 0.07 -0.07 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.26 0.15 0.07 6 7 -0.03 0.25 0.07 0.04 -0.13 0.06 -0.01 0.05 0.01 7 7 0.08 -0.05 0.01 0.01 0.02 -0.02 0.10 0.11 0.01 8 7 0.05 -0.14 0.01 0.01 -0.04 0.03 -0.03 -0.15 -0.01 9 7 -0.04 0.23 -0.00 0.13 -0.17 0.12 0.00 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 0.00 11 6 0.01 0.00 0.00 0.03 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.01 -0.06 0.16 0.08 -0.02 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.06 14 6 0.10 -0.02 0.03 0.20 0.05 -0.02 -0.05 0.08 0.04 15 6 -0.00 0.09 0.04 0.02 -0.00 0.08 -0.02 0.09 0.01 16 6 -0.09 0.04 -0.01 -0.07 0.03 -0.02 -0.05 -0.07 0.02 17 6 -0.10 0.15 0.03 -0.09 0.11 0.01 0.01 -0.15 0.02 18 6 -0.02 0.21 0.06 0.07 -0.16 0.02 0.01 -0.04 -0.00 19 6 -0.09 -0.01 -0.03 -0.07 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.09 0.16 0.01 -0.09 0.13 0.01 0.03 -0.21 -0.03 21 6 0.12 -0.09 0.03 0.03 -0.05 -0.01 0.18 -0.01 0.05 22 6 -0.00 0.10 0.05 0.08 -0.12 0.03 0.01 -0.08 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.02 -0.05 -0.03 24 6 0.01 0.10 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.00 25 6 0.03 -0.12 -0.01 -0.00 0.01 0.02 -0.07 -0.07 -0.04 26 6 0.02 -0.01 0.01 0.06 0.00 -0.04 0.01 -0.02 -0.00 27 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.16 -0.03 0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.15 -0.04 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.04 -0.06 0.16 -0.06 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.01 -0.00 -0.01 -0.05 -0.06 -0.01 0.13 0.03 33 1 0.11 -0.11 -0.09 0.04 -0.02 -0.10 0.19 -0.05 -0.10 34 1 0.13 -0.06 -0.02 0.06 -0.00 -0.05 0.17 0.10 -0.00 35 1 0.16 -0.04 0.08 0.37 0.05 0.14 -0.14 0.09 -0.03 36 1 0.13 -0.01 -0.05 0.28 0.14 -0.23 -0.08 0.00 0.13 37 1 0.05 -0.02 0.08 0.07 0.01 -0.00 0.03 0.11 0.04 38 1 -0.01 -0.06 -0.05 -0.03 -0.05 -0.07 -0.10 0.07 -0.05 39 1 -0.11 0.20 0.03 -0.10 0.16 0.01 0.03 -0.20 0.03 40 1 -0.08 -0.07 -0.05 -0.05 -0.04 -0.02 -0.07 -0.03 -0.04 41 1 -0.08 0.22 0.01 -0.09 0.19 0.01 0.08 -0.29 -0.05 42 1 0.16 -0.09 0.05 0.05 -0.08 -0.02 0.28 -0.02 0.08 43 1 0.01 0.03 0.04 0.10 -0.13 0.02 0.02 -0.15 -0.02 44 1 -0.03 -0.15 -0.02 -0.02 0.03 0.04 -0.23 -0.15 -0.08 45 1 0.00 0.03 0.02 0.12 -0.02 -0.05 0.02 -0.02 -0.00 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.21 -0.04 0.03 0.19 -0.10 -0.00 0.05 -0.00 48 1 0.08 -0.19 -0.05 -0.15 0.13 -0.01 -0.04 0.03 0.01 16 17 18 A A A Frequencies -- 205.9194 212.5968 231.9907 Red. masses -- 5.1981 4.2942 1.6366 Frc consts -- 0.1299 0.1144 0.0519 IR Inten -- 3.1861 2.1936 0.1173 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.01 0.08 0.02 0.04 -0.01 0.02 -0.03 2 9 -0.11 -0.03 0.15 0.04 -0.00 -0.03 -0.02 0.04 0.05 3 9 0.09 0.03 -0.11 -0.00 -0.00 0.02 0.03 0.01 -0.02 4 8 -0.05 -0.11 -0.04 0.02 -0.02 0.02 -0.02 0.00 -0.01 5 7 -0.01 0.04 -0.14 0.01 0.00 0.03 -0.01 -0.03 -0.03 6 7 -0.00 -0.08 -0.02 -0.11 0.04 -0.03 -0.00 0.06 -0.02 7 7 -0.06 0.15 -0.09 0.02 -0.01 0.02 -0.01 -0.01 -0.02 8 7 -0.04 0.02 0.06 0.00 -0.01 -0.01 0.02 0.00 0.01 9 7 -0.03 0.03 -0.02 -0.11 -0.04 -0.12 -0.04 -0.03 0.00 10 6 0.02 -0.04 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.06 -0.00 -0.03 0.01 0.04 0.02 0.00 -0.01 12 6 0.06 0.08 -0.09 -0.00 -0.01 0.01 0.01 -0.01 -0.02 13 6 0.01 -0.04 0.14 0.00 0.01 -0.03 0.01 -0.03 0.03 14 6 0.02 0.03 -0.08 0.16 0.03 0.04 0.07 -0.02 0.01 15 6 0.01 -0.10 -0.01 -0.06 0.04 0.07 0.00 0.06 -0.01 16 6 -0.03 -0.05 0.12 0.01 0.01 -0.02 0.01 -0.02 0.03 17 6 0.07 0.00 0.13 -0.00 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.02 -0.06 -0.00 -0.12 -0.00 -0.00 -0.02 19 6 -0.01 -0.04 0.03 0.01 0.01 -0.00 0.02 -0.05 0.01 20 6 0.10 0.04 0.06 -0.01 -0.01 -0.01 0.02 0.05 0.02 21 6 0.00 -0.03 -0.07 0.01 0.00 0.01 -0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.01 0.06 -0.02 -0.10 0.00 -0.04 -0.02 23 6 0.06 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 0.01 24 6 -0.02 0.03 -0.02 -0.07 -0.03 -0.13 -0.01 -0.02 -0.02 25 6 -0.07 0.14 0.04 0.01 -0.02 -0.00 0.01 0.00 0.01 26 6 -0.04 0.01 0.00 -0.15 -0.06 -0.03 -0.03 -0.02 0.00 27 6 0.00 0.02 -0.02 0.02 -0.01 -0.12 -0.02 -0.02 -0.01 28 6 -0.02 -0.03 0.02 -0.10 -0.01 0.13 -0.03 0.00 0.02 29 6 0.03 -0.01 0.00 0.08 0.03 0.03 -0.02 0.00 0.01 30 6 0.01 -0.03 0.02 0.00 0.03 0.15 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.01 0.00 0.13 -0.04 0.00 0.03 32 1 -0.00 -0.10 -0.04 -0.07 -0.02 -0.01 0.04 -0.01 -0.00 33 1 0.05 0.12 -0.15 0.00 -0.02 0.00 0.00 0.01 -0.03 34 1 0.10 0.17 -0.04 0.01 -0.01 0.01 0.02 -0.00 -0.01 35 1 0.26 -0.05 0.09 0.43 -0.03 0.25 -0.33 0.23 -0.21 36 1 0.08 0.29 -0.29 0.27 0.19 -0.25 -0.01 -0.47 0.32 37 1 -0.26 -0.09 -0.10 -0.07 -0.03 0.11 0.59 0.17 -0.05 38 1 -0.04 -0.11 -0.10 0.03 -0.02 0.01 -0.02 0.00 0.00 39 1 0.11 0.00 0.17 -0.01 -0.01 -0.03 0.03 0.04 0.05 40 1 -0.06 -0.05 -0.02 0.02 0.01 0.00 0.00 -0.06 -0.01 41 1 0.14 0.08 0.05 -0.02 -0.03 -0.01 0.02 0.10 0.03 42 1 0.04 -0.13 -0.10 0.01 0.02 0.02 -0.00 -0.03 -0.02 43 1 -0.02 0.16 -0.01 0.13 -0.04 -0.16 0.01 -0.08 -0.03 44 1 -0.11 0.22 0.12 0.01 -0.04 -0.02 0.02 0.02 0.02 45 1 -0.07 0.00 -0.00 -0.25 -0.10 -0.05 -0.04 -0.03 -0.00 46 1 0.02 0.04 -0.04 0.07 0.00 -0.20 -0.02 -0.03 -0.01 47 1 -0.03 -0.05 0.04 -0.15 -0.03 0.22 -0.03 0.01 0.02 48 1 0.06 -0.02 -0.00 0.19 0.05 0.04 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 243.6376 245.8755 281.1774 Red. masses -- 6.1477 2.8894 8.1434 Frc consts -- 0.2150 0.1029 0.3793 IR Inten -- 0.5342 0.3721 0.3772 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.09 -0.05 0.09 0.15 0.06 -0.10 2 9 0.04 -0.26 -0.02 0.01 0.01 -0.06 -0.08 -0.01 -0.01 3 9 0.05 -0.20 -0.05 -0.06 -0.00 0.03 -0.05 -0.03 0.03 4 8 -0.01 -0.03 -0.01 0.02 0.01 0.03 0.03 0.10 0.00 5 7 -0.01 -0.01 -0.03 0.04 0.05 -0.02 0.02 0.04 0.03 6 7 -0.00 0.01 -0.00 -0.01 -0.12 0.03 0.16 -0.15 -0.12 7 7 -0.01 0.02 -0.02 0.00 0.06 -0.02 0.01 0.03 0.02 8 7 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 -0.02 9 7 -0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.20 0.05 0.14 10 6 -0.00 -0.02 -0.00 -0.00 0.00 0.01 0.04 0.03 -0.02 11 6 0.01 -0.01 -0.00 -0.01 -0.04 0.02 0.10 0.03 -0.02 12 6 -0.01 -0.00 -0.02 0.02 0.02 -0.01 -0.00 0.01 0.02 13 6 -0.01 0.04 0.03 -0.01 0.01 -0.04 0.02 -0.01 -0.01 14 6 0.04 -0.01 -0.00 -0.05 0.08 -0.08 0.08 -0.10 0.08 15 6 0.00 0.01 -0.00 0.00 -0.12 0.06 0.14 -0.02 -0.09 16 6 -0.03 0.16 0.05 -0.01 -0.00 -0.05 -0.01 0.00 -0.02 17 6 0.01 0.01 0.02 -0.04 -0.00 -0.04 -0.03 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.10 -0.08 -0.06 19 6 -0.08 0.45 0.08 -0.01 -0.02 -0.02 -0.02 0.02 -0.02 20 6 0.02 -0.02 0.01 -0.05 -0.01 -0.02 -0.04 0.01 -0.00 21 6 -0.01 -0.01 -0.02 0.03 0.01 -0.00 0.01 0.04 0.02 22 6 0.00 -0.01 -0.00 0.04 0.10 0.02 0.13 -0.04 -0.07 23 6 -0.01 0.16 0.03 -0.04 -0.01 -0.01 -0.04 0.00 -0.01 24 6 -0.00 -0.01 -0.00 -0.02 0.04 -0.02 0.01 0.10 0.05 25 6 -0.01 0.02 0.01 -0.03 0.02 -0.00 -0.02 -0.00 -0.02 26 6 -0.01 -0.01 -0.00 -0.03 0.02 -0.00 -0.06 0.13 0.13 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.02 -0.11 0.14 0.07 28 6 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.04 0.06 29 6 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.12 -0.03 0.02 30 6 -0.01 0.01 0.01 0.02 -0.03 0.01 -0.13 -0.21 0.01 31 6 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.17 -0.21 0.02 32 1 0.02 -0.03 -0.01 -0.04 -0.07 -0.03 0.13 0.08 0.04 33 1 -0.01 -0.00 0.01 0.03 -0.01 -0.03 0.00 -0.00 0.07 34 1 -0.03 -0.00 -0.02 0.02 0.06 0.01 -0.05 -0.01 -0.01 35 1 -0.17 0.12 -0.12 -0.43 0.38 -0.26 0.19 -0.27 0.09 36 1 -0.01 -0.24 0.15 -0.15 -0.21 0.22 0.10 -0.05 0.01 37 1 0.31 0.08 -0.05 0.38 0.18 -0.30 -0.06 -0.10 0.24 38 1 -0.01 -0.03 -0.03 0.00 0.01 0.02 -0.04 0.09 0.02 39 1 0.04 -0.10 0.01 -0.05 0.00 -0.06 -0.04 0.00 -0.02 40 1 -0.10 0.51 0.08 0.00 -0.02 -0.01 0.00 0.02 -0.00 41 1 0.06 -0.26 -0.03 -0.05 -0.01 -0.02 -0.02 0.02 -0.01 42 1 -0.00 -0.03 -0.02 0.05 -0.01 -0.00 0.01 0.06 0.03 43 1 0.01 -0.01 -0.01 0.05 0.21 0.01 0.13 0.03 -0.07 44 1 -0.01 0.04 0.03 -0.07 0.02 0.00 -0.04 -0.03 -0.04 45 1 -0.01 -0.01 -0.00 -0.05 0.01 -0.01 -0.12 0.20 0.15 46 1 -0.00 -0.01 -0.00 0.02 0.05 -0.04 -0.16 0.18 0.16 47 1 -0.01 0.00 0.01 -0.02 -0.04 0.03 -0.03 -0.03 0.01 48 1 -0.00 0.00 0.00 0.06 -0.01 -0.00 -0.07 -0.03 0.02 22 23 24 A A A Frequencies -- 287.7273 294.0336 309.0037 Red. masses -- 5.9749 4.6134 7.8757 Frc consts -- 0.2914 0.2350 0.4431 IR Inten -- 0.2841 0.0603 2.7047 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.04 -0.03 -0.06 -0.09 -0.07 -0.03 0.06 -0.04 2 9 -0.03 -0.00 0.00 -0.06 -0.00 -0.01 -0.22 -0.05 0.01 3 9 -0.01 -0.01 0.00 -0.05 -0.02 0.04 -0.09 -0.03 0.17 4 8 -0.02 0.05 -0.05 0.09 0.04 0.09 0.38 -0.07 0.22 5 7 -0.03 -0.05 -0.02 0.06 0.12 0.04 0.04 -0.04 -0.17 6 7 0.08 0.14 0.01 0.02 -0.05 -0.03 -0.01 0.14 -0.00 7 7 -0.01 -0.04 -0.01 0.01 0.11 0.02 -0.02 0.05 -0.13 8 7 0.03 0.00 0.01 -0.07 0.01 -0.02 0.04 -0.06 0.08 9 7 -0.09 -0.15 0.04 0.03 -0.05 -0.02 -0.01 -0.01 0.01 10 6 0.03 0.01 -0.03 0.02 0.00 0.02 0.08 -0.02 0.05 11 6 0.06 0.03 -0.03 0.03 -0.04 -0.01 -0.00 -0.00 0.04 12 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 -0.00 -0.01 0.00 13 6 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.05 0.03 -0.02 14 6 -0.16 0.04 -0.05 0.21 -0.17 0.10 -0.06 0.11 -0.05 15 6 0.09 0.02 -0.03 0.02 -0.06 -0.04 -0.00 0.08 -0.01 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.05 0.14 0.04 -0.02 0.05 0.01 0.00 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.00 -0.00 -0.03 0.01 -0.01 -0.03 -0.03 -0.03 21 6 -0.01 -0.03 -0.01 0.03 0.08 0.02 0.08 -0.13 -0.07 22 6 0.06 0.23 0.04 -0.10 0.18 0.03 0.01 -0.12 -0.03 23 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.04 -0.02 -0.03 24 6 0.05 -0.09 0.02 0.01 -0.03 -0.00 0.00 -0.01 0.00 25 6 0.03 -0.01 0.01 -0.07 0.03 -0.02 -0.02 0.05 0.04 26 6 0.04 -0.18 0.01 0.02 -0.07 -0.03 0.00 -0.00 0.00 27 6 -0.03 -0.18 -0.01 0.02 -0.07 -0.02 -0.00 -0.00 0.00 28 6 -0.02 -0.00 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 30 6 -0.13 0.14 0.08 0.00 0.08 0.01 -0.01 0.00 0.00 31 6 -0.15 0.12 0.08 0.01 0.08 0.01 -0.01 0.00 0.00 32 1 0.08 0.07 0.02 0.03 -0.04 -0.01 0.03 -0.04 0.04 33 1 -0.01 0.01 0.00 0.01 -0.03 0.09 0.00 -0.05 0.14 34 1 0.00 -0.05 -0.03 -0.08 0.07 0.03 -0.17 0.07 -0.02 35 1 -0.10 -0.08 -0.07 0.23 -0.19 0.11 -0.07 0.17 -0.03 36 1 -0.21 0.29 -0.01 0.27 -0.38 0.02 -0.08 0.20 -0.03 37 1 -0.38 -0.06 -0.11 0.32 -0.06 0.29 -0.09 0.06 -0.18 38 1 -0.04 0.05 -0.01 0.05 0.03 0.06 0.35 -0.10 0.04 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.03 40 1 0.00 0.02 -0.00 0.01 -0.00 -0.01 0.04 0.02 -0.04 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.01 -0.04 -0.05 42 1 -0.03 -0.03 -0.02 0.06 0.09 0.04 0.14 -0.25 -0.10 43 1 0.06 0.28 0.04 -0.15 0.28 0.07 0.02 -0.25 -0.04 44 1 0.05 0.01 0.02 -0.14 -0.01 -0.06 -0.07 0.14 0.14 45 1 0.05 -0.28 -0.03 0.04 -0.13 -0.05 0.00 0.01 0.01 46 1 -0.06 -0.28 0.03 0.02 -0.11 -0.03 -0.01 -0.01 0.01 47 1 0.02 0.03 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.00 48 1 -0.09 -0.05 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 322.6765 344.5947 369.9162 Red. masses -- 7.2310 6.9456 5.4905 Frc consts -- 0.4436 0.4859 0.4427 IR Inten -- 1.3954 7.1091 2.1508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.10 -0.01 0.00 -0.01 -0.00 -0.04 -0.02 2 9 -0.22 -0.06 0.09 0.22 0.07 -0.06 0.05 -0.04 -0.00 3 9 0.03 -0.01 0.13 -0.02 0.00 -0.18 -0.09 0.09 -0.15 4 8 -0.05 0.37 -0.11 -0.06 0.26 0.23 0.14 -0.01 -0.02 5 7 -0.03 -0.11 -0.09 0.06 -0.05 -0.19 -0.10 -0.11 -0.02 6 7 -0.04 -0.09 0.05 -0.00 0.01 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.08 -0.06 -0.01 0.04 -0.16 -0.04 -0.13 -0.00 8 7 0.07 -0.02 0.03 0.07 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.08 0.10 -0.13 -0.06 -0.03 0.09 0.07 0.09 -0.01 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.02 -0.01 0.08 0.02 12 6 -0.01 -0.06 -0.04 -0.05 -0.05 0.05 0.13 0.07 -0.03 13 6 0.05 0.04 0.01 -0.05 -0.07 0.00 -0.03 0.22 0.06 14 6 -0.01 -0.10 0.06 0.00 -0.05 0.05 0.07 0.04 0.07 15 6 -0.04 -0.05 0.06 0.00 0.01 -0.00 0.00 0.01 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.03 0.01 -0.04 0.08 0.03 17 6 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.08 0.13 0.08 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.04 -0.08 -0.01 0.08 -0.06 -0.05 0.05 20 6 0.04 -0.01 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.06 21 6 0.02 -0.09 -0.05 0.12 -0.15 -0.09 -0.08 -0.06 -0.02 22 6 -0.02 0.03 0.03 -0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.07 0.00 0.05 -0.09 -0.12 0.03 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.02 0.01 -0.02 0.04 0.02 0.07 -0.01 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 0.03 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.23 -0.11 0.03 -0.04 0.04 -0.03 0.12 0.02 33 1 -0.03 -0.03 0.14 -0.02 -0.16 0.09 0.09 0.27 -0.19 34 1 -0.15 -0.15 -0.13 -0.18 0.15 0.08 0.33 0.02 0.02 35 1 0.02 -0.25 -0.00 0.11 -0.13 0.09 0.04 0.07 0.06 36 1 -0.01 -0.13 0.08 0.03 0.04 -0.04 0.09 -0.08 0.06 37 1 -0.06 -0.06 0.23 -0.12 -0.08 0.10 0.17 0.10 0.13 38 1 -0.18 0.37 0.07 -0.29 0.22 0.26 0.22 -0.00 -0.06 39 1 0.04 0.05 0.03 -0.05 -0.01 0.00 -0.13 0.19 0.05 40 1 0.06 0.04 -0.04 -0.07 0.02 0.11 0.00 -0.07 0.10 41 1 0.07 -0.02 -0.04 -0.10 0.05 0.09 -0.01 -0.33 0.04 42 1 0.01 -0.13 -0.07 0.21 -0.27 -0.12 -0.14 -0.06 -0.05 43 1 -0.02 0.08 0.03 -0.00 -0.02 -0.00 -0.04 0.14 0.02 44 1 0.07 0.03 0.05 -0.08 0.13 0.12 0.17 0.03 0.05 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.01 0.01 -0.00 -0.00 0.01 0.00 48 1 0.07 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 394.6453 408.7471 411.2566 Red. masses -- 6.1858 4.8558 2.9901 Frc consts -- 0.5676 0.4780 0.2980 IR Inten -- 0.7825 3.9396 0.1043 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 0.01 0.01 2 9 -0.00 0.01 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.05 -0.01 -0.20 -0.03 -0.08 -0.04 0.00 0.01 -0.00 4 8 0.22 0.07 -0.04 0.05 0.01 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.08 -0.02 -0.03 0.02 0.00 0.01 -0.00 6 7 0.01 0.09 0.08 0.06 -0.09 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.07 0.01 -0.06 0.02 0.00 0.01 -0.00 8 7 -0.05 0.04 -0.04 0.03 -0.01 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.00 -0.11 0.05 0.04 0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.05 -0.15 0.04 0.15 0.12 -0.01 -0.02 -0.02 12 6 0.02 -0.00 -0.03 0.07 0.05 -0.04 -0.01 -0.01 0.00 13 6 0.06 -0.10 -0.01 0.06 -0.18 -0.02 -0.01 0.02 0.00 14 6 -0.07 -0.16 -0.14 -0.01 0.21 0.14 -0.00 -0.03 -0.02 15 6 0.02 -0.03 0.01 0.04 0.04 0.01 -0.01 0.00 -0.00 16 6 0.02 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.00 17 6 -0.05 -0.10 0.04 0.02 -0.20 -0.02 -0.00 0.02 0.00 18 6 0.02 0.02 0.05 0.01 -0.03 0.02 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 -0.00 0.00 -0.00 0.00 20 6 -0.08 0.04 0.14 -0.05 0.17 0.05 0.00 -0.02 -0.00 21 6 -0.03 0.10 0.04 -0.02 -0.02 0.01 0.00 0.00 -0.00 22 6 0.04 -0.12 0.04 -0.06 0.05 0.04 0.01 -0.02 -0.00 23 6 -0.11 0.02 0.09 -0.06 0.12 0.02 0.01 -0.01 0.00 24 6 -0.03 0.04 -0.05 -0.02 0.00 -0.04 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.05 -0.04 -0.03 -0.05 0.03 -0.19 -0.06 27 6 -0.00 0.00 -0.07 -0.01 0.05 -0.04 -0.03 0.20 0.08 28 6 -0.03 -0.03 -0.00 -0.03 0.04 0.01 -0.02 0.20 0.07 29 6 0.03 0.00 -0.03 0.02 -0.02 -0.03 0.03 -0.19 -0.07 30 6 0.01 0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.02 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.02 -0.01 -0.18 0.04 0.21 0.16 -0.01 -0.02 -0.02 33 1 0.01 0.03 0.02 0.06 0.13 -0.18 -0.01 -0.02 0.03 34 1 0.01 -0.09 -0.08 0.22 0.03 0.01 -0.04 -0.01 -0.01 35 1 -0.11 -0.30 -0.26 -0.00 0.25 0.16 -0.00 -0.03 -0.02 36 1 -0.14 -0.09 -0.01 -0.01 0.26 0.13 -0.00 -0.03 -0.01 37 1 -0.16 -0.18 -0.09 -0.02 0.19 0.07 0.00 -0.02 -0.01 38 1 0.20 0.07 -0.02 -0.02 -0.01 -0.08 0.01 -0.00 0.00 39 1 -0.09 -0.12 -0.02 0.03 -0.32 -0.05 -0.00 0.03 0.00 40 1 0.05 -0.00 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.13 0.10 0.16 -0.05 0.27 0.06 0.00 -0.03 -0.00 42 1 -0.04 0.16 0.07 -0.04 -0.01 0.01 0.01 0.00 0.00 43 1 0.05 -0.23 0.04 -0.12 0.13 0.08 0.01 0.02 -0.01 44 1 -0.04 -0.06 -0.08 0.07 -0.03 0.00 -0.01 0.00 -0.00 45 1 -0.09 -0.01 -0.05 -0.06 -0.08 -0.07 0.07 -0.44 -0.16 46 1 0.02 -0.01 -0.11 -0.00 0.10 -0.04 -0.06 0.40 0.15 47 1 -0.05 -0.07 0.02 -0.06 0.07 0.05 -0.05 0.41 0.14 48 1 0.07 -0.01 -0.03 0.06 -0.06 -0.04 0.06 -0.43 -0.15 31 32 33 A A A Frequencies -- 430.8718 442.9488 470.1164 Red. masses -- 2.7775 4.7502 5.4450 Frc consts -- 0.3038 0.5491 0.7090 IR Inten -- 1.4405 0.2360 0.2816 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 0.04 -0.00 2 9 0.01 -0.01 -0.05 0.03 0.02 -0.02 -0.01 -0.01 0.01 3 9 -0.05 -0.02 0.08 0.01 0.03 0.01 0.02 -0.01 -0.02 4 8 -0.07 0.05 0.08 -0.06 -0.08 -0.03 0.02 0.02 -0.02 5 7 -0.04 -0.03 0.00 0.03 0.02 -0.02 -0.00 -0.01 -0.00 6 7 0.03 0.03 0.03 0.18 -0.07 0.08 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.01 0.01 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.04 -0.04 0.04 -0.11 -0.03 10 6 0.01 -0.03 0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.02 11 6 0.04 -0.07 -0.02 0.09 0.04 0.03 -0.07 0.02 0.03 12 6 0.18 0.10 0.00 -0.11 -0.05 0.04 -0.01 -0.00 -0.01 13 6 0.00 -0.00 0.04 -0.01 0.03 0.00 -0.00 0.03 -0.01 14 6 -0.00 -0.08 -0.04 -0.01 0.05 0.04 0.02 0.04 0.04 15 6 0.03 -0.04 -0.01 0.11 0.01 -0.02 -0.04 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.04 0.01 17 6 0.03 -0.00 0.02 -0.02 0.12 0.01 0.00 -0.07 -0.02 18 6 0.02 0.02 0.04 0.10 -0.00 0.14 -0.06 0.05 -0.06 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.03 0.01 20 6 0.02 0.02 -0.05 0.02 -0.08 -0.02 -0.02 0.03 0.02 21 6 -0.04 0.00 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 22 6 0.01 -0.08 0.03 0.01 -0.08 0.14 0.02 -0.11 -0.10 23 6 -0.02 0.01 -0.07 0.02 -0.07 -0.01 -0.00 0.04 0.03 24 6 -0.02 0.05 -0.01 -0.04 0.14 -0.08 -0.03 0.27 0.15 25 6 0.02 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.03 -0.09 0.01 -0.09 0.03 0.03 0.06 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.15 0.00 0.02 0.09 28 6 -0.01 -0.02 -0.01 -0.05 -0.07 -0.02 0.05 -0.18 -0.06 29 6 0.01 -0.02 -0.03 0.05 -0.03 -0.09 0.01 -0.19 -0.02 30 6 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 0.08 0.02 31 6 0.00 0.04 0.04 0.01 0.06 0.14 -0.06 0.31 0.04 32 1 0.07 -0.11 -0.01 0.15 0.02 0.07 -0.10 0.04 0.01 33 1 0.15 0.28 -0.42 -0.09 -0.16 0.31 -0.01 -0.01 0.02 34 1 0.56 0.22 0.19 -0.37 -0.08 -0.06 -0.04 -0.03 -0.03 35 1 -0.00 -0.11 -0.06 -0.04 0.02 -0.01 0.04 0.10 0.09 36 1 -0.02 -0.04 -0.02 -0.05 0.10 0.10 0.06 -0.03 -0.03 37 1 -0.04 -0.09 -0.05 -0.04 0.02 0.00 0.08 0.06 0.04 38 1 -0.21 0.02 0.07 0.03 -0.06 -0.04 0.01 0.01 -0.03 39 1 0.04 -0.02 0.04 -0.04 0.23 0.03 0.02 -0.16 -0.04 40 1 -0.05 0.01 -0.10 -0.02 0.09 0.01 0.04 -0.13 0.01 41 1 0.10 0.03 -0.07 0.02 -0.11 -0.02 -0.04 0.02 0.03 42 1 -0.08 0.03 -0.01 0.05 -0.04 -0.01 -0.00 -0.02 -0.00 43 1 0.00 -0.13 0.04 -0.10 -0.10 0.24 0.08 -0.09 -0.14 44 1 0.07 0.02 -0.00 -0.05 0.01 0.02 0.01 -0.00 0.01 45 1 -0.04 -0.04 -0.04 -0.18 -0.07 -0.13 0.10 -0.13 0.00 46 1 0.01 -0.01 -0.06 0.02 -0.00 -0.21 0.01 -0.15 0.05 47 1 -0.02 -0.06 -0.00 -0.07 -0.17 -0.00 0.10 -0.41 -0.17 48 1 0.04 -0.06 -0.04 0.16 -0.10 -0.11 -0.00 -0.44 -0.11 34 35 36 A A A Frequencies -- 484.8466 521.9400 533.2685 Red. masses -- 3.2017 6.4913 4.9105 Frc consts -- 0.4434 1.0419 0.8227 IR Inten -- 6.7285 3.3898 15.2886 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.01 0.23 -0.01 -0.03 0.12 3 9 0.01 -0.01 0.01 -0.18 -0.04 0.02 0.17 0.03 0.01 4 8 -0.01 -0.03 0.00 0.07 0.00 -0.03 0.10 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 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 8 7 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.05 -0.02 0.01 10 6 -0.02 0.03 0.01 0.02 0.03 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 -0.00 -0.04 0.00 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.02 -0.01 0.04 -0.05 -0.03 -0.01 0.00 -0.02 -0.15 13 6 -0.04 0.20 0.04 -0.05 -0.04 0.12 -0.17 -0.02 -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 0.02 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.22 0.04 0.01 -0.04 0.20 -0.04 -0.02 0.10 17 6 0.03 -0.17 -0.03 -0.06 -0.04 0.12 -0.10 -0.00 -0.14 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.05 -0.03 0.04 19 6 0.02 -0.15 -0.02 0.03 0.04 -0.20 -0.02 -0.02 0.06 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.24 -0.08 0.01 -0.13 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.01 0.04 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.01 0.11 0.01 -0.06 0.03 -0.26 0.12 0.02 0.02 24 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.03 0.02 -0.03 25 6 0.00 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 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.03 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.04 30 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 31 6 0.01 -0.03 0.02 0.00 0.02 -0.01 -0.02 -0.00 0.07 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.04 -0.05 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.05 -0.06 0.14 0.03 -0.02 -0.60 34 1 -0.14 -0.02 0.00 -0.16 -0.09 -0.08 0.38 0.07 0.01 35 1 0.01 -0.08 -0.05 -0.00 -0.04 -0.03 0.02 -0.01 0.01 36 1 0.01 -0.08 -0.02 -0.01 -0.02 0.02 0.02 -0.05 -0.07 37 1 0.01 -0.02 0.03 -0.01 0.02 0.04 0.00 0.01 0.03 38 1 -0.15 -0.08 -0.16 0.25 0.05 0.05 0.09 0.04 0.11 39 1 0.11 -0.56 -0.08 0.07 -0.03 0.25 -0.03 0.01 -0.07 40 1 0.08 -0.57 -0.10 -0.19 0.04 -0.40 -0.14 -0.03 -0.06 41 1 0.01 -0.00 -0.01 0.25 0.11 -0.33 -0.26 -0.03 -0.07 42 1 -0.00 -0.05 -0.03 0.01 -0.00 0.01 0.00 0.05 0.04 43 1 -0.01 0.00 0.06 0.01 0.03 -0.02 -0.04 0.09 0.10 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.02 46 1 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.03 47 1 -0.01 0.03 0.01 -0.00 -0.02 -0.00 0.04 -0.01 -0.03 48 1 0.02 0.05 -0.00 -0.01 -0.02 0.00 0.06 0.01 -0.04 37 38 39 A A A Frequencies -- 540.5257 569.7203 573.1061 Red. masses -- 8.7156 6.4870 3.5282 Frc consts -- 1.5003 1.2406 0.6828 IR Inten -- 10.0278 2.5026 10.1675 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 -0.02 0.02 2 9 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.01 3 9 0.03 0.01 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 4 8 0.01 0.00 0.02 -0.00 -0.01 -0.01 0.02 -0.02 0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 6 7 0.05 -0.00 0.02 -0.03 0.02 -0.03 0.01 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 0.27 0.10 -0.15 -0.07 -0.03 -0.13 0.04 -0.09 -0.00 10 6 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.01 11 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.03 -0.04 12 6 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 0.01 0.02 13 6 -0.03 0.00 -0.01 0.02 -0.00 0.02 0.00 -0.01 0.01 14 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 15 6 0.01 0.03 -0.03 -0.02 0.04 -0.00 -0.01 0.10 0.01 16 6 -0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 17 6 -0.02 0.00 -0.02 0.02 -0.00 0.02 0.00 0.02 0.01 18 6 -0.08 -0.05 0.11 -0.00 -0.04 -0.04 0.02 -0.07 -0.01 19 6 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 20 6 -0.01 -0.00 -0.02 0.02 0.00 0.02 0.01 -0.00 0.01 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 0.05 -0.03 -0.01 0.06 0.01 23 6 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.24 -0.07 0.10 0.08 -0.10 0.07 -0.01 -0.12 -0.08 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.25 -0.04 0.01 0.05 0.02 0.10 -0.04 0.07 -0.01 27 6 -0.16 -0.08 0.14 0.05 0.04 0.10 -0.04 0.08 0.00 28 6 -0.26 -0.02 -0.04 -0.10 0.01 -0.18 0.03 -0.05 0.04 29 6 -0.13 -0.07 0.15 -0.06 0.03 -0.21 0.02 -0.06 0.05 30 6 0.08 0.03 -0.05 -0.06 -0.08 -0.17 0.06 -0.20 -0.03 31 6 0.30 0.05 -0.05 0.19 0.04 0.48 -0.10 0.28 -0.05 32 1 0.04 -0.00 0.01 -0.01 0.00 -0.02 0.05 0.01 -0.04 33 1 0.00 -0.00 -0.09 -0.00 0.01 0.05 -0.00 0.00 0.02 34 1 0.05 0.01 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.03 35 1 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.10 -0.09 36 1 -0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.03 -0.01 0.03 37 1 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.04 -0.02 0.02 38 1 -0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.39 -0.14 -0.29 39 1 -0.00 -0.00 -0.02 0.02 0.01 0.02 -0.01 0.00 -0.00 40 1 -0.02 -0.02 -0.01 -0.00 0.02 0.01 -0.01 0.04 0.00 41 1 -0.04 -0.01 -0.01 0.05 0.01 0.01 0.02 -0.00 0.00 42 1 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 43 1 0.04 0.03 0.14 0.01 0.05 -0.06 -0.02 0.09 0.02 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 45 1 -0.16 -0.05 0.01 0.20 0.25 0.19 -0.14 0.38 0.10 46 1 -0.12 -0.05 0.08 -0.06 0.16 0.29 -0.05 0.40 0.06 47 1 -0.36 -0.10 0.13 -0.04 0.24 -0.26 -0.04 0.19 0.19 48 1 -0.34 -0.09 0.13 -0.24 0.16 -0.16 0.04 0.20 0.15 40 41 42 A A A Frequencies -- 577.3961 589.5594 618.2783 Red. masses -- 1.4238 3.8198 3.7040 Frc consts -- 0.2797 0.7822 0.8342 IR Inten -- 72.1330 23.6446 19.2344 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 -0.04 0.08 -0.01 -0.03 0.06 2 9 0.01 0.01 -0.06 0.02 0.03 -0.09 -0.04 0.00 0.08 3 9 0.00 -0.01 0.03 0.02 -0.01 0.06 -0.00 -0.02 -0.06 4 8 -0.01 0.00 -0.03 0.07 -0.04 0.02 -0.11 -0.08 0.03 5 7 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 6 7 0.00 -0.00 0.01 0.01 -0.06 -0.05 0.03 -0.01 -0.05 7 7 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 -0.04 8 7 0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 0.00 0.02 9 7 0.00 -0.01 0.00 0.01 0.03 0.00 0.02 0.01 -0.00 10 6 -0.01 0.01 -0.01 -0.03 0.04 -0.01 -0.01 0.03 0.09 11 6 -0.01 0.00 -0.01 0.03 0.11 -0.13 0.05 0.02 -0.05 12 6 -0.00 -0.00 -0.03 -0.02 0.02 0.02 0.04 0.08 0.12 13 6 -0.03 -0.00 0.03 -0.05 -0.03 0.06 0.04 0.05 -0.06 14 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.06 0.00 -0.05 -0.06 15 6 -0.01 0.01 -0.00 -0.03 0.21 -0.02 0.00 0.16 -0.02 16 6 -0.07 -0.01 -0.01 -0.11 -0.09 -0.02 0.15 -0.09 -0.03 17 6 0.06 -0.02 0.03 0.07 0.01 0.07 -0.07 -0.01 -0.08 18 6 0.01 -0.02 0.01 0.01 -0.07 -0.04 0.02 -0.08 -0.03 19 6 -0.07 -0.02 0.01 -0.13 -0.01 0.02 0.13 0.02 -0.02 20 6 0.05 0.01 0.03 0.09 0.01 0.03 -0.09 -0.03 -0.04 21 6 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 22 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.02 0.03 -0.02 23 6 0.00 0.02 0.00 0.02 0.01 -0.01 -0.04 0.11 0.04 24 6 -0.00 -0.02 -0.02 -0.02 0.08 0.04 -0.01 0.02 0.01 25 6 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 26 6 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.01 0.01 27 6 -0.01 0.02 -0.00 -0.00 -0.02 0.01 -0.01 0.01 0.01 28 6 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 29 6 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 30 6 0.01 -0.03 -0.00 -0.02 0.10 0.03 -0.00 0.03 0.01 31 6 -0.02 0.04 -0.01 0.03 -0.08 -0.03 0.01 -0.00 -0.02 32 1 -0.01 -0.00 -0.01 0.06 0.07 -0.14 0.11 -0.06 -0.04 33 1 -0.00 0.00 -0.01 -0.02 0.01 0.04 0.03 0.11 0.14 34 1 0.00 -0.02 -0.04 -0.05 0.00 0.00 0.02 0.15 0.15 35 1 0.01 -0.02 -0.00 -0.02 -0.25 -0.19 -0.01 -0.17 -0.13 36 1 0.00 -0.02 -0.02 -0.04 -0.09 0.03 -0.03 -0.04 0.01 37 1 -0.00 -0.00 0.01 -0.07 0.00 0.14 -0.06 -0.05 0.03 38 1 0.78 0.22 0.51 -0.31 -0.17 -0.38 0.51 0.08 0.35 39 1 0.10 0.00 0.08 0.11 0.01 0.10 -0.11 -0.01 -0.12 40 1 -0.10 -0.05 -0.02 -0.22 0.06 -0.04 0.23 -0.00 0.07 41 1 0.08 0.01 0.02 0.14 0.01 0.02 -0.14 -0.19 -0.04 42 1 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 -0.10 -0.06 43 1 -0.01 0.01 0.02 -0.00 0.25 -0.05 -0.01 0.21 -0.03 44 1 -0.02 -0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 0.02 45 1 -0.03 0.05 0.01 0.03 -0.20 -0.06 -0.01 -0.07 -0.02 46 1 -0.01 0.06 -0.00 0.02 -0.19 -0.05 0.00 -0.06 -0.02 47 1 -0.00 0.03 0.03 0.01 -0.21 -0.08 -0.01 -0.11 -0.02 48 1 0.02 0.03 0.02 0.00 -0.19 -0.07 -0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 620.6492 634.9087 645.8420 Red. masses -- 5.3581 5.3608 3.5774 Frc consts -- 1.2161 1.2732 0.8792 IR Inten -- 2.6225 4.5398 8.7477 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.12 -0.05 0.00 0.11 -0.01 -0.01 -0.01 2 9 -0.00 -0.06 0.00 0.02 0.04 -0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 -0.00 0.10 -0.02 0.03 -0.06 -0.03 -0.01 4 8 -0.03 0.02 0.03 0.04 -0.00 -0.02 -0.00 0.05 0.02 5 7 -0.02 -0.03 -0.02 0.01 0.01 0.01 -0.04 -0.06 -0.03 6 7 0.05 0.03 -0.15 0.06 0.05 -0.12 -0.00 0.00 -0.00 7 7 0.02 0.04 0.03 -0.01 -0.01 -0.01 0.05 0.07 0.06 8 7 -0.03 -0.00 -0.02 0.01 0.00 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.01 -0.01 0.04 0.00 -0.01 -0.00 0.00 -0.00 10 6 0.01 -0.11 -0.00 0.02 0.03 -0.00 -0.00 -0.11 -0.04 11 6 0.19 -0.03 0.05 0.14 0.04 0.02 0.02 -0.08 0.07 12 6 -0.01 -0.07 -0.08 0.00 0.01 0.00 -0.03 -0.11 -0.13 13 6 0.01 -0.06 -0.02 -0.11 0.03 -0.00 0.05 0.01 0.02 14 6 0.01 0.03 0.03 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.12 0.10 -0.03 0.17 -0.20 -0.09 -0.01 0.11 0.04 16 6 -0.03 0.30 0.05 -0.09 -0.13 0.02 0.04 0.00 -0.02 17 6 -0.01 -0.02 -0.02 -0.07 0.06 -0.04 0.03 0.11 0.06 18 6 -0.00 -0.03 -0.08 -0.03 0.15 -0.03 0.01 -0.07 -0.02 19 6 0.02 -0.00 0.00 -0.10 -0.07 0.03 0.05 -0.07 -0.03 20 6 -0.03 0.05 -0.00 -0.03 -0.08 -0.09 0.07 -0.11 0.04 21 6 0.02 0.04 0.02 -0.01 -0.01 -0.01 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.03 -0.04 -0.08 -0.01 0.02 -0.00 23 6 0.04 -0.24 -0.03 0.02 0.24 0.04 -0.08 0.23 0.03 24 6 -0.01 0.00 0.02 0.00 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.02 26 6 -0.05 -0.01 0.05 -0.05 -0.07 0.05 -0.00 0.02 0.00 27 6 0.00 -0.00 0.03 0.03 -0.03 0.02 -0.01 0.01 0.00 28 6 -0.07 -0.02 -0.00 -0.09 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 30 6 -0.01 0.01 -0.01 0.00 -0.05 -0.03 -0.00 0.02 0.01 31 6 0.02 0.02 -0.04 0.00 0.04 -0.05 0.00 -0.01 0.00 32 1 0.26 -0.04 0.11 0.18 0.04 0.06 0.04 -0.06 0.09 33 1 -0.01 -0.04 -0.21 0.00 -0.00 0.07 -0.03 -0.09 -0.26 34 1 0.12 -0.03 -0.02 -0.05 -0.02 -0.03 0.09 -0.10 -0.08 35 1 -0.07 -0.00 -0.05 -0.01 -0.01 -0.00 -0.04 0.12 0.05 36 1 -0.10 0.25 0.18 -0.02 0.10 0.14 -0.03 0.14 0.03 37 1 -0.12 -0.07 -0.13 -0.01 0.02 0.04 -0.03 -0.06 -0.17 38 1 0.14 0.09 0.28 -0.00 -0.02 -0.09 -0.20 0.02 0.06 39 1 -0.03 0.05 -0.02 -0.01 -0.04 -0.01 0.04 -0.01 0.03 40 1 0.04 -0.04 0.01 -0.20 -0.24 -0.11 0.16 -0.33 -0.02 41 1 -0.11 0.37 0.06 -0.06 -0.45 -0.12 0.21 -0.49 -0.05 42 1 0.06 0.12 0.07 -0.03 -0.03 -0.02 0.12 0.20 0.14 43 1 0.02 0.14 -0.17 0.11 -0.31 -0.18 -0.04 0.18 0.02 44 1 -0.03 -0.02 -0.03 0.01 0.00 0.00 -0.03 -0.03 -0.04 45 1 -0.03 -0.05 0.04 -0.05 0.06 0.10 0.00 -0.04 -0.02 46 1 0.01 -0.04 0.02 0.01 0.06 0.06 -0.00 -0.03 -0.01 47 1 -0.07 -0.07 -0.00 -0.12 0.15 0.07 0.02 -0.08 -0.03 48 1 -0.05 -0.05 -0.01 -0.07 0.15 0.04 0.01 -0.07 -0.02 46 47 48 A A A Frequencies -- 659.9834 682.8740 697.7149 Red. masses -- 7.3953 3.6550 4.0969 Frc consts -- 1.8979 1.0042 1.1751 IR Inten -- 0.5402 20.8200 4.7365 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.04 2 9 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.07 -0.01 -0.02 4 8 -0.01 -0.00 0.01 0.02 0.04 -0.02 -0.02 -0.03 0.07 5 7 -0.00 -0.00 -0.00 0.16 0.13 0.15 0.00 0.02 0.01 6 7 0.01 -0.04 0.08 -0.01 0.04 0.01 0.06 -0.16 -0.06 7 7 0.00 0.00 0.00 -0.09 -0.04 -0.05 0.06 0.04 0.04 8 7 -0.00 -0.00 -0.00 0.09 0.16 0.09 0.09 0.07 0.07 9 7 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.01 10 6 -0.01 0.00 -0.00 0.01 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.04 -0.00 -0.01 0.02 -0.06 0.05 -0.05 0.07 -0.06 12 6 -0.01 -0.00 -0.01 0.04 -0.08 -0.02 -0.07 -0.01 -0.08 13 6 0.02 0.01 0.00 0.00 -0.03 -0.00 0.04 0.01 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.02 15 6 -0.05 0.05 0.04 0.01 0.03 0.03 -0.02 0.09 -0.05 16 6 0.02 -0.01 -0.01 -0.02 0.04 0.01 0.06 0.02 -0.01 17 6 0.02 -0.01 0.01 0.01 0.03 0.01 0.07 0.01 0.01 18 6 0.00 -0.01 0.04 0.02 -0.08 -0.02 -0.05 0.25 0.05 19 6 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.02 -0.02 -0.00 0.06 -0.00 0.07 21 6 0.00 0.00 0.00 -0.15 -0.10 -0.13 -0.04 -0.05 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.01 -0.00 0.01 -0.05 -0.00 23 6 -0.01 -0.02 -0.00 -0.01 0.03 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 -0.06 -0.01 -0.04 -0.06 -0.08 -0.06 26 6 -0.15 -0.12 0.27 -0.01 0.02 0.01 0.02 -0.08 -0.04 27 6 0.36 0.04 0.04 0.00 0.02 0.01 -0.00 -0.08 -0.02 28 6 -0.30 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.06 0.02 29 6 0.20 0.12 -0.25 0.00 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.02 -0.07 -0.00 0.02 0.01 0.01 -0.09 -0.03 31 6 -0.14 0.06 -0.22 -0.00 -0.00 -0.00 0.01 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.02 -0.04 0.06 0.00 0.02 -0.04 33 1 -0.01 -0.00 -0.03 0.08 -0.21 -0.01 -0.05 -0.04 -0.26 34 1 0.01 0.00 0.00 0.03 -0.11 -0.04 0.08 0.03 -0.01 35 1 0.00 -0.01 -0.00 -0.03 0.09 0.04 0.03 -0.09 -0.04 36 1 0.01 -0.04 -0.04 -0.02 0.10 0.02 0.02 -0.09 -0.04 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.14 0.00 0.06 0.14 38 1 -0.02 -0.01 -0.01 -0.07 0.03 0.05 0.01 -0.03 0.02 39 1 0.01 -0.00 0.00 0.01 0.03 0.02 0.06 0.00 0.00 40 1 0.04 0.04 0.02 -0.02 -0.11 -0.03 0.17 0.01 0.07 41 1 0.03 0.03 0.02 0.03 -0.07 -0.01 0.12 0.01 0.05 42 1 0.01 0.00 0.01 -0.47 -0.38 -0.40 -0.13 -0.17 -0.12 43 1 -0.07 0.01 0.13 -0.04 0.17 0.02 0.11 -0.43 -0.07 44 1 -0.00 -0.00 -0.00 -0.15 -0.14 -0.15 -0.21 -0.23 -0.18 45 1 -0.07 -0.11 0.28 -0.00 -0.03 -0.01 0.00 0.05 0.01 46 1 0.34 0.03 0.08 0.00 -0.01 -0.00 -0.02 0.01 0.01 47 1 -0.27 -0.01 -0.06 0.01 -0.08 -0.03 -0.03 0.28 0.10 48 1 0.14 0.12 -0.25 0.01 -0.07 -0.03 -0.06 0.25 0.11 49 50 51 A A A Frequencies -- 706.2966 723.7742 732.2782 Red. masses -- 4.3101 5.5563 4.3457 Frc consts -- 1.2668 1.7149 1.3730 IR Inten -- 17.3162 6.0715 3.8369 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.08 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 0.02 0.00 3 9 0.03 0.01 0.01 0.11 0.01 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 -0.01 0.02 0.02 -0.08 0.02 0.04 -0.04 5 7 -0.12 -0.09 -0.10 -0.03 -0.04 -0.03 0.00 -0.04 -0.01 6 7 -0.02 0.08 0.02 -0.07 -0.17 0.05 0.03 -0.03 -0.04 7 7 0.18 0.15 0.13 0.02 0.04 0.02 -0.02 0.04 0.01 8 7 0.14 0.10 0.11 0.00 0.02 0.01 -0.03 0.04 -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 0.03 0.03 0.15 -0.04 0.03 0.03 -0.04 -0.02 11 6 0.01 0.00 0.00 0.12 -0.06 0.04 0.01 -0.13 0.09 12 6 -0.03 0.07 0.02 0.09 0.04 0.14 0.07 -0.11 -0.01 13 6 -0.02 0.03 0.01 0.00 -0.14 0.01 -0.06 0.31 0.05 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.08 0.00 -0.09 0.20 0.19 0.02 0.11 0.02 16 6 -0.01 -0.03 -0.00 -0.08 0.10 0.02 0.02 -0.24 -0.03 17 6 -0.03 -0.02 -0.00 -0.14 0.01 0.03 0.00 -0.09 -0.01 18 6 0.02 -0.11 -0.02 -0.08 0.13 -0.00 0.01 0.03 -0.00 19 6 -0.02 0.01 0.01 -0.06 -0.05 0.00 -0.03 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.06 -0.10 -0.03 0.12 0.01 21 6 -0.01 -0.05 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 22 6 -0.00 0.02 0.00 0.00 -0.05 -0.02 0.01 -0.04 -0.02 23 6 0.02 -0.02 -0.00 0.04 0.06 0.00 0.03 -0.11 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.06 0.03 -0.00 0.06 0.02 25 6 -0.13 -0.18 -0.12 -0.03 -0.01 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.04 0.02 0.04 -0.06 -0.04 0.00 -0.04 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.06 -0.00 -0.01 -0.04 -0.02 28 6 0.00 -0.03 -0.01 0.03 0.06 0.00 -0.01 0.03 0.02 29 6 0.01 -0.02 -0.01 0.01 0.05 0.02 -0.02 0.03 0.01 30 6 -0.01 0.05 0.02 0.02 -0.08 -0.04 0.01 -0.07 -0.02 31 6 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.01 0.02 0.00 32 1 -0.01 0.01 -0.01 0.02 -0.05 -0.04 0.05 -0.08 0.15 33 1 -0.07 0.20 0.08 0.05 0.15 0.36 0.06 -0.10 0.10 34 1 -0.06 0.08 0.01 -0.08 0.03 0.08 -0.01 -0.17 -0.06 35 1 0.01 -0.01 -0.00 -0.11 -0.05 -0.14 -0.03 0.19 0.11 36 1 0.01 -0.02 -0.00 -0.12 0.19 0.17 -0.01 0.14 -0.01 37 1 0.01 0.00 0.01 -0.11 -0.13 -0.20 0.01 -0.11 -0.27 38 1 -0.06 -0.03 -0.09 0.01 0.04 0.03 -0.08 0.04 0.04 39 1 -0.03 -0.06 -0.01 -0.15 0.13 0.05 0.07 -0.39 -0.05 40 1 -0.06 0.06 -0.02 -0.13 -0.21 -0.12 -0.12 0.41 0.05 41 1 -0.06 0.01 -0.02 -0.15 -0.03 -0.07 -0.01 -0.03 -0.01 42 1 -0.02 -0.13 -0.05 0.02 0.02 0.00 -0.02 0.08 -0.00 43 1 -0.04 0.16 0.03 -0.03 -0.03 -0.00 -0.04 0.23 0.01 44 1 -0.44 -0.47 -0.37 -0.08 -0.05 -0.05 -0.03 0.01 -0.03 45 1 -0.00 -0.01 -0.00 0.07 -0.03 -0.02 -0.01 -0.09 -0.02 46 1 0.00 0.01 -0.00 0.03 -0.06 -0.00 -0.01 -0.07 -0.02 47 1 0.01 -0.13 -0.05 0.02 0.21 0.04 -0.02 0.10 0.04 48 1 0.03 -0.12 -0.05 -0.03 0.19 0.07 -0.03 0.12 0.04 52 53 54 A A A Frequencies -- 745.2402 761.7035 782.7846 Red. masses -- 2.1983 7.1078 4.9869 Frc consts -- 0.7193 2.4297 1.8004 IR Inten -- 16.2768 0.8152 9.7064 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.03 -0.05 -0.02 0.01 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.01 0.05 0.03 0.04 -0.05 5 7 -0.00 0.01 0.00 0.02 0.01 0.02 -0.02 0.07 0.00 6 7 -0.00 0.07 0.00 0.02 0.03 -0.02 0.05 -0.04 0.03 7 7 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.02 -0.05 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.05 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.12 0.04 -0.05 10 6 -0.01 0.02 0.00 -0.04 0.00 -0.02 -0.00 0.03 -0.01 11 6 -0.03 0.01 -0.01 -0.07 0.04 -0.04 -0.09 -0.12 0.09 12 6 -0.02 0.03 -0.01 -0.02 -0.07 -0.08 -0.10 0.17 -0.03 13 6 0.01 -0.05 -0.01 0.03 -0.00 0.18 0.01 -0.03 0.01 14 6 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.07 -0.04 15 6 0.01 -0.06 -0.03 0.00 -0.03 -0.08 -0.01 0.07 0.02 16 6 -0.00 0.03 0.01 0.08 0.01 -0.05 -0.01 0.02 0.00 17 6 0.01 0.02 -0.01 -0.31 -0.13 0.39 -0.01 -0.01 0.03 18 6 0.03 -0.07 -0.01 0.02 -0.02 0.01 0.10 0.12 -0.02 19 6 0.00 -0.01 0.00 0.18 0.06 -0.13 -0.00 -0.00 -0.01 20 6 0.01 -0.02 0.00 -0.15 -0.02 -0.00 0.00 -0.01 0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.03 0.04 22 6 0.03 -0.08 -0.01 0.00 0.00 0.02 0.06 -0.04 -0.07 23 6 -0.01 0.01 0.00 0.04 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.01 0.14 0.05 -0.00 0.01 0.00 0.14 -0.02 -0.08 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.05 -0.04 0.01 26 6 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 0.01 -0.05 0.20 27 6 0.01 -0.07 -0.03 -0.00 -0.00 -0.01 -0.16 0.03 -0.11 28 6 -0.01 0.08 0.03 -0.01 0.00 0.00 0.01 -0.08 0.13 29 6 -0.02 0.08 0.02 -0.00 0.01 -0.00 -0.11 -0.02 -0.10 30 6 0.02 -0.15 -0.05 0.00 -0.01 -0.00 -0.08 0.03 0.05 31 6 -0.00 0.05 0.01 -0.00 0.00 -0.00 0.09 0.01 -0.05 32 1 -0.03 0.02 0.00 -0.04 0.05 -0.01 -0.07 -0.04 0.15 33 1 -0.02 0.03 -0.02 -0.00 -0.13 -0.14 -0.11 0.19 0.04 34 1 -0.01 0.04 -0.00 0.04 -0.08 -0.06 -0.13 0.18 -0.04 35 1 0.03 0.02 0.04 0.05 0.01 0.06 0.02 0.20 0.15 36 1 0.03 -0.06 -0.06 0.05 -0.11 -0.09 0.06 -0.04 -0.22 37 1 0.03 0.03 0.05 0.05 0.09 0.14 0.08 -0.10 -0.26 38 1 -0.00 -0.01 -0.03 0.09 0.01 0.07 -0.04 0.03 -0.06 39 1 0.00 0.07 -0.00 -0.30 -0.10 0.42 -0.02 0.06 0.04 40 1 0.01 -0.06 -0.00 0.26 0.07 -0.08 -0.01 -0.03 -0.02 41 1 0.01 0.02 0.01 0.08 0.04 -0.07 0.01 0.05 0.00 42 1 0.01 -0.02 0.01 -0.03 0.02 -0.01 0.02 -0.10 0.02 43 1 -0.15 0.79 0.10 0.00 0.02 0.02 -0.05 0.24 0.02 44 1 0.01 -0.01 0.01 0.01 0.01 0.00 0.05 -0.02 0.04 45 1 0.02 -0.29 -0.10 -0.01 -0.03 -0.01 -0.22 0.04 0.23 46 1 0.03 -0.22 -0.07 0.00 -0.02 -0.02 -0.30 0.07 0.12 47 1 -0.02 0.14 0.05 -0.01 -0.00 0.01 0.07 -0.02 0.05 48 1 -0.03 0.19 0.06 0.00 0.01 -0.00 -0.01 0.03 -0.09 55 56 57 A A A Frequencies -- 787.0742 788.3468 793.1624 Red. masses -- 4.1183 4.0981 1.9575 Frc consts -- 1.5031 1.5006 0.7256 IR Inten -- 2.8014 20.4264 27.7232 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.05 -0.03 0.01 -0.05 0.00 0.01 0.00 2 9 0.01 -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 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.04 -0.04 -0.05 0.07 -0.01 -0.01 0.02 5 7 -0.00 -0.12 -0.03 0.02 -0.04 0.00 0.00 -0.02 -0.00 6 7 0.06 0.01 -0.04 -0.07 -0.01 0.15 -0.00 -0.02 -0.00 7 7 -0.02 0.08 0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 8 7 -0.05 0.08 -0.01 -0.03 0.04 -0.01 -0.01 0.02 -0.00 9 7 0.04 0.01 -0.02 0.08 0.02 -0.04 -0.01 0.00 0.01 10 6 0.04 -0.02 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 11 6 -0.20 0.02 -0.03 0.12 0.14 -0.11 0.01 0.04 -0.03 12 6 0.21 -0.16 0.17 0.05 -0.13 -0.01 0.03 -0.05 0.01 13 6 0.02 -0.09 -0.03 -0.01 0.04 0.00 -0.00 -0.00 -0.00 14 6 -0.05 0.02 0.02 0.02 0.07 0.02 0.00 0.03 0.01 15 6 -0.02 0.04 -0.15 -0.03 -0.11 0.15 -0.00 -0.01 -0.01 16 6 -0.02 0.05 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.00 17 6 0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 18 6 0.07 -0.01 0.03 0.05 -0.01 -0.08 -0.04 0.13 0.03 19 6 -0.02 -0.02 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 20 6 0.01 -0.04 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 21 6 0.01 0.04 -0.06 0.00 0.02 -0.03 0.00 0.01 -0.01 22 6 0.01 0.03 0.03 0.02 0.04 -0.09 0.04 -0.15 -0.02 23 6 -0.00 0.04 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 24 6 0.04 0.02 -0.02 0.08 0.06 -0.03 0.00 -0.11 -0.03 25 6 -0.07 0.05 -0.02 -0.03 0.03 -0.01 -0.02 0.01 -0.00 26 6 -0.01 -0.03 0.05 0.03 -0.05 0.14 0.00 0.03 -0.01 27 6 -0.05 0.01 -0.05 -0.10 0.01 -0.07 0.01 0.01 0.02 28 6 -0.01 -0.01 0.05 0.02 -0.01 0.10 0.01 -0.04 -0.03 29 6 -0.03 0.01 -0.03 -0.08 0.03 -0.06 0.02 -0.05 -0.01 30 6 -0.02 -0.02 0.01 -0.05 -0.05 0.01 -0.01 0.09 0.03 31 6 0.03 0.01 -0.02 0.06 0.03 -0.02 -0.00 -0.03 -0.00 32 1 -0.17 0.16 0.07 0.01 0.00 -0.28 -0.00 0.03 -0.05 33 1 0.19 -0.12 0.24 0.06 -0.17 -0.12 0.04 -0.06 -0.01 34 1 0.12 -0.20 0.13 0.12 -0.14 0.02 0.04 -0.06 0.02 35 1 0.10 0.19 0.25 -0.05 -0.33 -0.27 0.01 -0.05 -0.03 36 1 0.14 -0.20 -0.30 -0.11 0.05 0.32 -0.01 -0.02 0.04 37 1 0.15 0.13 0.12 -0.14 0.10 0.31 -0.01 0.05 0.11 38 1 -0.03 -0.00 -0.01 0.08 -0.03 0.07 0.02 -0.01 0.02 39 1 -0.04 0.21 -0.01 0.02 -0.08 -0.03 0.00 0.00 -0.01 40 1 -0.03 -0.10 -0.02 0.03 0.05 0.03 0.01 -0.00 0.00 41 1 -0.06 0.15 0.02 0.00 -0.07 -0.01 -0.00 -0.00 0.00 42 1 0.01 0.16 -0.01 -0.02 0.07 -0.02 -0.00 0.04 -0.01 43 1 0.05 -0.20 0.01 -0.01 -0.08 -0.06 -0.18 0.83 0.12 44 1 -0.09 0.01 -0.06 -0.03 0.02 -0.02 -0.02 0.01 -0.01 45 1 -0.08 -0.05 0.05 -0.09 -0.16 0.09 -0.02 0.24 0.07 46 1 -0.08 -0.03 -0.01 -0.18 -0.14 0.04 -0.01 0.27 0.09 47 1 0.00 -0.00 0.03 0.08 -0.01 0.02 0.00 0.01 -0.01 48 1 0.01 0.01 -0.03 -0.01 0.01 -0.07 -0.01 0.03 0.02 58 59 60 A A A Frequencies -- 852.9710 861.8408 862.3074 Red. masses -- 1.3993 1.4528 1.4399 Frc consts -- 0.5999 0.6358 0.6308 IR Inten -- 2.8712 2.5152 64.8948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 3 9 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 4 8 -0.00 -0.00 0.01 -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 0.01 -0.01 0.01 -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 0.01 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 11 6 0.02 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 13 6 -0.01 0.07 0.01 0.00 -0.01 -0.00 -0.01 0.03 0.00 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 16 6 0.01 -0.05 -0.01 0.00 -0.02 -0.00 -0.01 0.04 0.01 17 6 0.02 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 18 6 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.02 -0.01 19 6 -0.01 0.08 0.01 -0.01 0.05 0.01 0.02 -0.13 -0.02 20 6 0.02 -0.10 -0.01 -0.00 0.02 0.00 0.01 -0.06 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 6 0.01 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 23 6 -0.01 0.04 0.01 0.01 -0.03 -0.00 -0.02 0.09 0.01 24 6 -0.00 -0.00 -0.00 -0.01 0.07 0.03 -0.00 0.03 0.01 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 0.02 -0.11 -0.03 0.00 -0.04 -0.01 27 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.02 -0.08 -0.02 0.00 -0.03 -0.01 29 6 0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 30 6 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.02 0.01 31 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 32 1 0.02 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 34 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 35 1 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 36 1 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 37 1 -0.01 -0.02 -0.03 -0.00 0.00 0.01 -0.01 -0.01 -0.02 38 1 -0.04 -0.02 -0.04 -0.00 0.00 0.00 -0.01 -0.01 -0.02 39 1 -0.08 0.44 0.06 0.00 -0.03 -0.01 -0.02 0.11 0.02 40 1 0.08 -0.45 -0.07 0.05 -0.29 -0.05 -0.13 0.80 0.13 41 1 -0.11 0.71 0.11 0.02 -0.12 -0.02 -0.07 0.40 0.06 42 1 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 0.04 0.04 0.04 43 1 0.01 0.00 -0.01 -0.07 0.02 0.03 -0.02 0.01 0.00 44 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 45 1 0.01 -0.01 -0.01 -0.09 0.60 0.24 -0.03 0.22 0.08 46 1 0.01 -0.00 0.00 0.01 -0.14 -0.05 0.01 -0.06 -0.02 47 1 -0.00 -0.01 -0.01 -0.07 0.57 0.21 -0.03 0.20 0.07 48 1 -0.01 -0.00 0.01 0.03 -0.13 -0.06 0.01 -0.05 -0.02 61 62 63 A A A Frequencies -- 878.4959 882.8109 888.9438 Red. masses -- 1.4233 3.9910 1.5780 Frc consts -- 0.6472 1.8326 0.7347 IR Inten -- 12.1289 20.0530 19.6627 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.14 -0.03 -0.02 -0.02 -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 0.02 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.03 -0.01 0.08 0.00 0.01 0.02 7 7 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.03 0.02 0.03 -0.01 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 0.01 0.00 10 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.06 0.01 -0.00 -0.01 0.00 -0.00 12 6 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.01 0.02 -0.00 0.06 0.00 -0.01 0.02 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 18 6 0.01 0.00 -0.00 0.11 0.06 -0.06 0.04 -0.05 -0.02 19 6 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.11 -0.11 -0.09 0.02 0.02 0.01 0.00 0.00 -0.00 22 6 0.02 0.00 -0.01 0.32 0.08 -0.08 0.04 0.04 -0.02 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.10 0.03 25 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.04 0.00 -0.08 -0.00 -0.02 -0.02 27 6 0.00 0.00 0.01 0.04 0.01 0.11 0.02 -0.09 -0.01 28 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.09 -0.02 -0.01 -0.01 29 6 0.00 0.00 0.01 0.00 0.01 0.15 0.02 -0.12 -0.02 30 6 0.00 0.00 -0.00 0.03 -0.01 -0.02 -0.01 0.07 0.02 31 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.03 -0.01 32 1 0.00 -0.00 0.00 -0.09 0.04 -0.01 -0.02 0.01 -0.01 33 1 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 34 1 -0.02 -0.00 -0.01 0.02 -0.00 0.02 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.02 0.03 0.05 0.00 0.00 0.00 36 1 -0.00 0.00 -0.00 0.03 -0.09 -0.11 0.00 -0.02 -0.02 37 1 -0.00 -0.01 -0.01 0.04 0.02 0.01 0.01 0.00 0.00 38 1 0.01 0.00 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.00 39 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 40 1 0.02 -0.09 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 0.01 -0.01 -0.00 0.02 -0.09 -0.01 0.00 -0.01 -0.00 42 1 0.54 0.61 0.52 -0.07 -0.08 -0.08 -0.00 -0.00 -0.00 43 1 0.03 0.01 -0.01 0.53 0.14 -0.25 0.10 -0.05 -0.06 44 1 0.08 0.09 0.08 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 45 1 0.00 0.01 -0.00 0.03 0.16 -0.03 -0.00 0.05 0.01 46 1 0.01 -0.01 -0.00 0.10 -0.29 -0.02 -0.07 0.54 0.20 47 1 -0.01 0.01 0.00 -0.19 0.12 0.06 -0.04 0.06 0.02 48 1 -0.00 -0.02 0.00 -0.06 -0.39 0.01 -0.13 0.70 0.27 64 65 66 A A A Frequencies -- 927.7428 931.8238 940.0142 Red. masses -- 1.4039 5.1949 2.3500 Frc consts -- 0.7119 2.6576 1.2234 IR Inten -- 3.8953 3.1825 4.8874 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 -0.00 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 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.08 0.03 -0.13 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 -0.14 0.01 -0.23 -0.01 0.00 -0.01 7 7 0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.12 -0.03 -0.03 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.01 0.02 0.00 0.01 -0.04 -0.11 -0.04 0.20 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 0.04 0.03 0.02 0.02 0.02 0.04 15 6 0.00 -0.00 0.00 -0.03 0.00 -0.06 0.00 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 18 6 0.00 0.00 -0.00 -0.17 -0.06 0.09 -0.01 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.04 22 6 -0.00 -0.00 -0.00 0.32 0.03 0.27 0.01 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 0.00 0.00 -0.00 -0.08 -0.01 0.04 -0.01 -0.00 0.00 25 6 -0.11 -0.11 -0.09 -0.00 -0.01 -0.01 0.01 0.02 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.07 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.11 -0.03 0.08 0.01 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.04 -0.14 0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.02 -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 0.01 -0.11 -0.09 0.05 -0.10 -0.03 33 1 -0.01 0.00 -0.05 -0.00 0.01 0.06 -0.08 0.01 -0.45 34 1 0.05 0.03 0.06 -0.06 -0.03 -0.08 0.42 0.27 0.52 35 1 -0.00 0.00 0.00 -0.04 -0.11 -0.13 -0.05 0.01 -0.03 36 1 -0.00 0.01 0.01 -0.06 0.11 0.21 -0.04 0.13 0.14 37 1 -0.00 -0.00 -0.01 -0.09 -0.00 0.06 -0.05 -0.04 -0.06 38 1 0.01 0.00 -0.01 -0.03 -0.00 0.04 0.10 0.04 -0.13 39 1 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.07 0.01 0.02 41 1 0.01 -0.00 0.00 -0.02 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.10 -0.09 -0.02 -0.00 0.01 0.10 -0.03 -0.02 43 1 -0.01 -0.00 -0.00 0.63 0.09 0.03 0.03 0.01 -0.00 44 1 0.56 0.60 0.51 0.04 0.03 0.02 -0.15 -0.08 -0.04 45 1 -0.00 0.00 -0.00 0.08 0.00 0.08 0.01 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.16 0.11 0.04 0.01 0.01 0.00 48 1 -0.00 -0.00 0.00 0.10 0.09 -0.13 0.01 0.00 -0.01 67 68 69 A A A Frequencies -- 983.1717 988.1557 989.1671 Red. masses -- 4.3287 1.3547 2.0814 Frc consts -- 2.4653 0.7794 1.1999 IR Inten -- 6.4351 0.5940 7.2894 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 -0.00 3 9 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.05 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 -0.01 0.00 -0.01 7 7 -0.12 0.09 0.02 -0.01 0.01 0.00 -0.05 0.05 0.01 8 7 0.26 -0.17 -0.10 0.02 -0.01 -0.01 0.10 -0.06 -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 -0.01 0.01 -0.00 -0.07 0.11 -0.00 11 6 -0.03 -0.05 -0.07 0.00 0.01 0.01 0.03 0.04 0.05 12 6 -0.03 0.01 0.03 0.00 -0.01 0.00 0.02 -0.04 0.02 13 6 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 14 6 -0.01 0.09 0.05 0.00 -0.01 -0.00 0.01 -0.08 -0.04 15 6 -0.03 0.01 -0.05 0.00 -0.00 0.00 0.03 -0.02 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 -0.01 -0.00 0.02 -0.09 -0.01 18 6 0.03 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.01 -0.00 19 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 20 6 -0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.07 0.03 21 6 -0.03 -0.09 0.14 0.00 -0.01 0.01 0.01 -0.03 0.04 22 6 0.00 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 0.02 0.01 -0.01 0.00 -0.02 -0.00 -0.01 -0.00 0.01 25 6 -0.03 0.15 -0.16 -0.00 0.01 -0.01 -0.03 0.07 -0.07 26 6 -0.00 -0.00 -0.00 -0.02 0.11 0.04 0.01 -0.02 -0.01 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.02 0.01 -0.01 0.02 -0.11 -0.04 0.01 0.02 0.02 29 6 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 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 -0.04 -0.20 -0.16 0.01 0.03 0.02 0.04 0.16 0.13 33 1 -0.05 0.09 -0.00 0.00 -0.01 -0.01 0.03 -0.09 -0.04 34 1 0.05 0.07 0.09 0.01 -0.02 0.00 0.06 -0.12 0.00 35 1 0.02 -0.09 -0.02 -0.00 0.01 0.01 -0.03 0.08 0.01 36 1 -0.02 -0.02 0.12 0.00 0.01 -0.02 0.01 0.05 -0.08 37 1 -0.05 0.16 0.30 0.01 -0.02 -0.04 0.03 -0.15 -0.27 38 1 -0.13 0.01 0.19 0.01 -0.00 -0.02 0.07 -0.02 -0.17 39 1 0.05 -0.35 -0.06 -0.01 0.06 0.01 -0.12 0.63 0.09 40 1 -0.04 -0.04 -0.03 0.00 0.01 0.00 0.02 0.07 0.01 41 1 -0.07 0.26 0.04 0.01 -0.04 -0.01 0.11 -0.40 -0.05 42 1 -0.30 0.12 0.14 -0.02 0.01 0.01 -0.14 0.07 0.03 43 1 -0.02 -0.01 0.01 0.01 -0.03 -0.01 0.02 0.02 -0.01 44 1 -0.18 0.26 -0.04 -0.01 0.02 -0.00 -0.09 0.11 -0.03 45 1 -0.01 0.03 0.01 0.07 -0.59 -0.23 -0.01 0.12 0.05 46 1 -0.00 0.01 0.01 0.01 -0.05 -0.02 -0.00 0.01 -0.00 47 1 -0.02 -0.04 -0.02 -0.09 0.69 0.25 0.04 -0.14 -0.05 48 1 -0.00 -0.02 0.01 -0.01 0.05 0.02 0.01 0.00 -0.02 70 71 72 A A A Frequencies -- 998.1134 1004.3535 1018.8072 Red. masses -- 1.7092 2.3366 1.3384 Frc consts -- 1.0032 1.3887 0.8185 IR Inten -- 9.6373 19.3512 0.5210 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 0.07 -0.00 -0.00 -0.00 3 9 0.03 0.00 0.01 0.07 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 0.00 0.01 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 0.00 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 0.04 -0.07 0.01 0.04 0.01 0.01 0.01 -0.00 0.00 11 6 -0.03 -0.07 -0.05 0.02 0.06 0.02 0.00 0.01 0.00 12 6 -0.01 0.02 -0.02 -0.04 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.03 0.04 -0.01 0.06 0.02 -0.04 0.00 0.00 0.00 14 6 0.01 0.08 0.05 -0.02 -0.04 -0.04 -0.00 -0.00 -0.01 15 6 -0.03 0.01 -0.04 0.02 -0.00 0.03 0.00 -0.00 0.01 16 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 0.01 -0.10 -0.03 -0.03 0.04 -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 -0.02 -0.01 -0.06 -0.05 0.02 -0.18 -0.00 -0.00 0.00 20 6 -0.02 0.05 0.07 -0.01 -0.06 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 0.00 -0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 -0.04 -0.00 -0.03 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.02 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 0.01 -0.12 -0.05 28 6 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.10 0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.03 -0.27 -0.16 -0.01 0.24 0.10 -0.00 0.02 0.01 33 1 -0.02 0.05 0.02 -0.04 -0.01 -0.16 -0.00 0.00 -0.01 34 1 -0.04 0.07 -0.00 0.11 -0.01 0.07 0.01 0.00 0.01 35 1 0.00 -0.11 -0.06 0.02 0.06 0.06 0.01 -0.00 0.00 36 1 -0.04 0.02 0.18 0.04 -0.07 -0.16 0.00 -0.02 -0.02 37 1 -0.07 0.12 0.26 0.07 -0.03 -0.09 0.01 0.00 0.00 38 1 -0.11 0.00 0.08 0.05 -0.00 0.02 0.00 0.00 0.01 39 1 -0.24 0.65 -0.03 -0.26 -0.27 -0.33 -0.00 0.01 0.00 40 1 -0.16 0.07 -0.16 -0.38 -0.01 -0.49 0.00 0.00 0.01 41 1 0.04 -0.36 0.01 -0.11 0.09 0.25 -0.00 -0.00 -0.01 42 1 0.04 -0.02 0.00 0.02 0.01 0.01 0.00 -0.00 0.00 43 1 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.02 -0.03 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 45 1 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.05 -0.01 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.72 0.22 47 1 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.05 0.00 48 1 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.09 -0.58 -0.20 73 74 75 A A A Frequencies -- 1023.1336 1041.0476 1054.8127 Red. masses -- 2.5188 2.9420 2.2626 Frc consts -- 1.5535 1.8786 1.4832 IR Inten -- 20.6305 5.0341 36.5913 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 -0.01 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 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 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.00 -0.03 0.00 -0.05 0.02 0.02 -0.09 7 7 0.03 0.01 -0.06 0.00 0.00 -0.01 -0.04 -0.00 0.05 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 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 0.16 -0.10 0.05 0.02 0.02 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 -0.00 0.00 0.02 0.02 -0.05 -0.03 0.14 12 6 -0.12 -0.06 -0.00 -0.02 -0.02 -0.00 -0.02 -0.04 -0.03 13 6 0.09 0.07 0.03 0.02 0.00 0.00 0.02 -0.02 0.01 14 6 -0.08 -0.02 -0.06 0.01 -0.01 -0.02 -0.02 0.04 -0.12 15 6 0.02 0.01 0.04 -0.00 -0.00 0.02 0.07 0.01 0.12 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 19 6 -0.07 -0.03 0.10 -0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.03 0.03 -0.12 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 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 -0.01 0.07 -0.05 0.17 -0.01 0.01 -0.02 27 6 0.00 0.01 0.01 -0.12 0.05 -0.15 0.01 -0.00 0.01 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 0.00 -0.00 0.01 29 6 -0.00 0.00 -0.03 0.07 -0.06 0.18 -0.01 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.05 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 -0.02 0.36 0.12 -0.03 0.04 0.00 -0.04 -0.42 -0.07 33 1 -0.14 0.08 -0.33 -0.02 -0.01 -0.06 0.00 -0.11 -0.11 34 1 0.24 0.06 0.17 0.05 -0.03 0.02 0.02 -0.06 -0.02 35 1 0.12 0.06 0.16 -0.00 -0.03 -0.03 0.12 -0.39 -0.23 36 1 0.11 -0.28 -0.37 -0.00 -0.01 -0.00 0.01 -0.37 -0.07 37 1 0.15 0.13 0.12 -0.00 -0.02 -0.02 -0.06 0.20 0.45 38 1 -0.09 -0.01 0.15 0.01 -0.00 -0.02 0.03 0.03 -0.10 39 1 -0.03 0.26 0.06 -0.01 -0.01 -0.01 0.01 -0.06 -0.02 40 1 -0.04 0.01 0.15 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.07 -0.15 -0.00 0.00 -0.01 -0.05 0.00 0.01 42 1 0.03 -0.01 0.02 -0.00 0.00 0.00 0.06 -0.01 -0.04 43 1 0.04 0.01 -0.03 -0.07 -0.02 0.11 -0.14 -0.05 0.13 44 1 -0.06 0.01 0.04 -0.02 0.01 0.01 0.06 -0.02 -0.05 45 1 -0.01 0.01 -0.00 0.42 -0.03 0.19 -0.07 -0.01 -0.03 46 1 0.01 -0.06 -0.01 0.05 0.09 -0.43 0.00 -0.02 0.02 47 1 0.02 -0.01 0.02 0.03 0.16 -0.40 -0.02 -0.01 0.03 48 1 -0.02 0.05 -0.01 0.39 0.02 0.23 -0.05 -0.00 -0.00 76 77 78 A A A Frequencies -- 1064.9754 1082.6721 1092.1476 Red. masses -- 3.5448 2.4030 2.4043 Frc consts -- 2.3687 1.6596 1.6896 IR Inten -- 26.4308 23.4491 39.8877 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 0.02 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 -0.01 -0.04 -0.02 0.04 -0.00 0.01 -0.02 5 7 0.06 -0.02 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 6 7 0.00 -0.00 0.03 -0.04 -0.00 -0.05 0.06 -0.01 0.15 7 7 -0.17 -0.06 0.28 -0.05 -0.01 0.07 -0.02 0.00 0.02 8 7 0.01 0.03 -0.05 0.00 0.01 -0.02 -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 -0.01 -0.12 -0.04 0.06 0.11 0.01 0.00 0.13 0.09 11 6 0.04 0.05 -0.03 -0.04 -0.02 -0.01 0.00 -0.07 0.01 12 6 -0.03 0.07 0.01 -0.08 -0.03 -0.01 -0.04 -0.04 -0.03 13 6 -0.04 0.02 0.00 0.12 0.00 -0.01 0.09 -0.01 0.01 14 6 -0.04 -0.01 0.00 0.08 -0.03 0.04 0.01 0.01 0.02 15 6 0.01 -0.01 0.00 -0.07 -0.01 -0.06 -0.03 0.03 -0.12 16 6 -0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.01 -0.03 17 6 0.00 -0.01 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.01 18 6 -0.04 -0.01 0.00 0.08 0.02 -0.00 -0.06 -0.02 0.03 19 6 0.02 0.01 -0.02 -0.08 -0.02 0.06 -0.05 -0.01 0.03 20 6 0.01 0.00 0.02 -0.01 0.01 -0.06 -0.02 0.00 -0.04 21 6 0.15 -0.03 -0.14 0.07 -0.01 -0.06 0.03 -0.00 -0.03 22 6 -0.00 0.00 -0.01 0.03 0.00 0.03 -0.04 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.02 -0.04 -0.08 -0.03 0.04 25 6 -0.05 0.06 -0.02 -0.02 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.02 27 6 -0.01 0.01 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.00 -0.02 -0.01 0.03 0.02 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -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 0.08 0.20 0.09 -0.19 0.05 -0.11 0.19 -0.26 0.07 33 1 -0.04 0.08 0.05 -0.09 0.04 -0.23 -0.03 -0.06 -0.16 34 1 -0.15 0.37 0.10 0.15 -0.07 0.05 0.09 -0.15 -0.04 35 1 0.04 0.10 0.12 -0.13 0.03 -0.12 0.01 -0.02 -0.00 36 1 0.05 -0.06 -0.16 -0.09 0.30 0.30 -0.01 0.01 0.06 37 1 0.08 0.04 -0.01 -0.10 -0.20 -0.26 -0.02 0.01 0.05 38 1 -0.10 0.00 0.16 0.09 -0.02 -0.11 0.11 0.01 -0.18 39 1 0.01 0.09 0.03 -0.11 -0.07 -0.08 -0.06 -0.08 -0.07 40 1 0.04 0.01 -0.01 -0.09 -0.03 0.05 -0.07 -0.02 0.01 41 1 0.01 -0.02 0.02 0.12 0.05 -0.11 0.02 0.02 -0.05 42 1 0.36 -0.19 -0.15 0.18 -0.08 -0.06 0.05 -0.02 -0.02 43 1 0.11 0.04 -0.11 -0.29 -0.10 0.30 0.49 0.17 -0.51 44 1 0.37 -0.11 -0.24 0.08 -0.02 -0.07 0.03 -0.01 -0.03 45 1 0.09 0.01 0.03 -0.18 -0.02 -0.05 0.23 0.04 0.05 46 1 0.01 0.02 -0.06 -0.02 -0.03 0.12 -0.01 0.03 -0.08 47 1 0.03 0.02 -0.04 -0.07 -0.03 0.05 0.04 0.00 -0.01 48 1 0.06 0.01 -0.00 -0.12 -0.03 0.02 0.16 0.04 -0.03 79 80 81 A A A Frequencies -- 1127.1446 1139.7345 1148.6328 Red. masses -- 1.7134 1.6852 1.4703 Frc consts -- 1.2825 1.2898 1.1429 IR Inten -- 23.1630 10.4419 13.5995 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 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.05 0.01 -0.02 -0.04 -0.01 0.01 -0.04 -0.00 -0.03 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 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.03 -0.04 -0.09 -0.05 0.06 0.02 -0.01 0.04 0.00 11 6 -0.05 0.01 0.02 0.11 -0.08 -0.08 0.06 -0.05 -0.06 12 6 0.03 0.03 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 13 6 0.02 0.02 -0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 14 6 0.02 0.01 -0.02 -0.09 0.02 0.05 -0.05 0.01 0.04 15 6 0.06 -0.01 0.07 -0.01 0.02 0.00 -0.00 0.01 0.03 16 6 0.00 0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 17 6 -0.08 -0.02 0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 18 6 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 -0.00 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.06 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.04 0.01 0.02 0.01 -0.00 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.02 -0.01 0.01 -0.03 0.04 0.00 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 -0.02 -0.02 0.03 0.04 0.03 -0.05 27 6 -0.01 0.00 -0.01 0.04 0.01 0.00 -0.06 -0.02 0.01 28 6 0.01 -0.00 0.00 0.04 0.01 -0.00 -0.07 -0.01 -0.00 29 6 0.01 0.01 -0.02 -0.02 -0.02 0.04 0.04 0.02 -0.04 30 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.17 0.01 -0.09 0.30 -0.15 0.05 0.10 -0.06 -0.03 33 1 0.04 0.00 0.07 0.02 -0.05 -0.01 -0.00 0.01 -0.01 34 1 -0.05 0.06 0.02 -0.02 -0.04 -0.03 0.01 -0.04 -0.01 35 1 -0.02 -0.08 -0.09 0.10 0.17 0.31 0.05 0.11 0.19 36 1 -0.02 -0.01 0.05 0.08 -0.13 -0.25 0.05 -0.07 -0.14 37 1 -0.05 -0.01 0.02 0.16 0.14 0.11 0.10 0.08 0.05 38 1 -0.02 -0.00 0.08 0.10 0.00 -0.14 0.06 -0.00 -0.09 39 1 -0.30 -0.04 -0.18 -0.14 -0.04 -0.11 -0.03 -0.01 -0.03 40 1 0.10 -0.02 0.19 0.04 -0.00 0.07 0.00 -0.00 0.01 41 1 0.75 0.17 -0.21 0.31 0.07 -0.09 0.07 0.02 -0.02 42 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.00 43 1 0.11 0.05 -0.13 -0.17 -0.09 0.19 -0.10 -0.03 0.10 44 1 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 45 1 0.09 0.01 0.01 -0.27 -0.04 0.02 0.37 0.05 -0.05 46 1 -0.01 0.00 -0.02 0.16 0.08 -0.17 -0.30 -0.16 0.38 47 1 -0.01 -0.01 0.02 0.17 0.10 -0.20 -0.29 -0.16 0.32 48 1 0.07 0.02 -0.01 -0.27 -0.05 0.02 0.43 0.07 -0.02 82 83 84 A A A Frequencies -- 1154.3091 1178.1832 1187.4514 Red. masses -- 2.4920 1.7192 1.6337 Frc consts -- 1.9563 1.4060 1.3572 IR Inten -- 23.4370 46.1799 17.4038 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 -0.02 0.03 -0.01 0.07 0.01 -0.00 0.02 3 9 -0.02 -0.00 -0.01 0.07 0.01 0.03 0.02 0.00 0.01 4 8 -0.05 -0.03 0.07 0.00 -0.00 -0.00 0.01 0.01 -0.03 5 7 -0.02 0.01 0.04 -0.01 0.01 0.02 0.05 -0.02 -0.07 6 7 0.09 0.03 -0.06 0.00 0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.00 0.03 8 7 0.00 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.03 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 0.08 -0.11 0.02 0.00 0.02 -0.04 -0.01 0.07 11 6 -0.04 -0.11 -0.11 0.00 -0.01 -0.01 -0.02 0.00 -0.08 12 6 -0.03 0.00 0.03 -0.00 -0.01 0.00 0.01 0.01 -0.02 13 6 0.00 -0.01 0.00 -0.04 -0.01 -0.00 0.08 0.01 0.02 14 6 -0.04 0.03 0.08 -0.00 0.00 0.01 -0.00 -0.02 0.05 15 6 0.10 0.02 0.16 -0.00 0.00 -0.00 0.03 -0.00 0.06 16 6 0.00 -0.00 0.02 -0.11 -0.00 -0.09 -0.01 0.00 -0.04 17 6 0.03 0.00 0.01 0.04 0.00 0.01 0.02 0.00 0.02 18 6 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.02 0.00 0.00 -0.03 0.01 -0.08 -0.04 -0.01 -0.00 20 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.02 -0.03 -0.00 -0.03 21 6 0.04 -0.01 -0.03 0.00 -0.01 0.01 -0.04 0.03 0.01 22 6 -0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 23 6 0.03 0.00 0.01 -0.08 -0.00 -0.08 -0.01 -0.00 -0.01 24 6 -0.05 -0.02 0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.01 25 6 -0.01 0.02 -0.00 0.01 0.01 -0.02 0.00 -0.04 0.04 26 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.03 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 29 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -0.41 -0.08 -0.41 -0.03 0.03 -0.02 -0.17 0.02 -0.19 33 1 -0.09 0.26 -0.03 -0.03 0.09 -0.01 0.12 -0.41 -0.09 34 1 0.15 -0.23 -0.01 0.05 -0.13 -0.04 -0.20 0.44 0.09 35 1 -0.01 0.14 0.16 -0.00 0.01 0.01 -0.05 0.14 0.09 36 1 0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.10 -0.00 37 1 0.04 0.04 0.00 0.00 0.00 -0.00 0.02 -0.06 -0.12 38 1 0.08 -0.03 -0.11 -0.02 -0.00 0.00 0.08 0.01 -0.11 39 1 0.15 -0.00 0.13 0.14 0.02 0.11 0.05 0.00 0.04 40 1 -0.12 -0.00 -0.12 0.68 0.03 0.56 0.03 -0.00 0.07 41 1 -0.27 -0.06 0.08 -0.20 -0.05 0.07 -0.20 -0.04 0.02 42 1 0.18 -0.13 -0.03 0.15 -0.13 0.01 -0.42 0.36 0.01 43 1 0.11 0.03 -0.14 0.00 -0.00 -0.00 0.02 0.01 -0.03 44 1 -0.05 0.03 0.02 0.04 0.00 -0.04 0.04 -0.06 0.02 45 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.03 0.00 0.00 46 1 0.10 0.07 -0.17 0.00 -0.00 -0.00 0.02 0.02 -0.04 47 1 0.08 0.03 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.01 48 1 -0.06 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1191.8817 1208.1001 1225.0788 Red. masses -- 1.8335 1.1814 2.8632 Frc consts -- 1.5346 1.0159 2.5318 IR Inten -- 17.2655 0.9065 9.8144 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 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.05 5 7 -0.03 0.04 -0.03 0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 0.01 0.00 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.03 7 7 -0.01 0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 -0.06 0.01 0.07 -0.00 -0.00 0.00 -0.00 -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 -0.03 -0.01 0.04 -0.00 -0.00 -0.00 0.13 0.01 0.21 11 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.04 0.02 -0.07 12 6 0.03 -0.03 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.07 13 6 0.03 0.00 0.01 0.00 0.00 -0.00 -0.16 -0.04 0.06 14 6 0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.04 0.04 15 6 0.01 -0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.03 16 6 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.11 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.10 18 6 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.02 19 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.09 0.02 -0.03 20 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 -0.07 -0.05 0.13 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.01 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 0.00 25 6 0.08 0.04 -0.14 0.00 -0.00 -0.00 0.01 -0.01 0.00 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 -0.02 0.04 0.01 0.00 -0.00 28 6 0.00 0.00 0.00 0.01 0.01 -0.04 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.01 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.07 -0.02 0.03 -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 -0.05 0.00 -0.06 -0.01 0.00 -0.01 -0.25 0.03 -0.25 33 1 0.09 -0.25 -0.02 0.00 -0.01 -0.00 -0.10 0.12 -0.02 34 1 -0.02 0.06 0.03 -0.00 0.01 0.00 0.08 -0.07 -0.03 35 1 -0.03 0.05 0.02 -0.00 0.00 0.00 -0.08 0.15 0.07 36 1 0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.15 0.02 37 1 0.01 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.08 -0.12 38 1 0.02 0.00 -0.03 0.00 -0.00 -0.01 0.02 0.01 -0.01 39 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.36 -0.02 -0.42 40 1 -0.11 -0.01 -0.08 -0.01 -0.00 -0.00 0.23 0.02 0.09 41 1 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.41 0.09 -0.07 42 1 0.36 -0.44 0.14 -0.01 0.00 0.00 -0.08 0.08 -0.01 43 1 0.00 0.00 -0.01 0.06 0.02 -0.06 0.11 0.04 -0.11 44 1 0.53 -0.15 -0.41 0.01 -0.00 -0.01 0.08 -0.04 -0.04 45 1 0.01 0.00 0.00 -0.41 -0.03 -0.05 -0.04 0.00 -0.01 46 1 0.01 0.01 -0.02 -0.17 -0.13 0.33 0.02 0.01 -0.02 47 1 -0.00 -0.00 0.01 0.29 0.21 -0.47 0.00 0.01 -0.02 48 1 -0.00 0.00 -0.00 0.54 0.06 0.06 -0.01 -0.00 0.00 88 89 90 A A A Frequencies -- 1241.2721 1245.1131 1250.3655 Red. masses -- 2.0699 3.2642 1.6606 Frc consts -- 1.8790 2.9816 1.5297 IR Inten -- 10.1997 7.9644 24.2597 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.01 -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 -0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.04 -0.04 -0.00 6 7 -0.06 -0.01 -0.04 0.02 0.00 0.01 0.00 -0.00 0.02 7 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.03 8 7 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.03 -0.05 0.08 9 7 -0.00 -0.00 0.00 -0.11 -0.04 0.05 0.00 0.00 -0.00 10 6 0.00 0.01 -0.04 0.00 -0.00 0.01 0.07 0.04 -0.09 11 6 0.05 -0.02 0.01 -0.01 0.00 -0.00 0.02 -0.06 0.04 12 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.04 0.01 0.02 13 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.04 -0.00 -0.02 14 6 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.03 15 6 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.03 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.03 17 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.02 0.08 -0.02 -0.00 -0.01 0.01 0.00 -0.01 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.12 -0.04 0.09 0.02 0.01 -0.02 0.02 0.01 -0.02 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.19 0.05 -0.07 -0.03 -0.01 0.01 -0.03 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 26 6 0.00 0.00 -0.01 -0.06 -0.05 0.11 0.00 -0.00 0.00 27 6 0.04 0.02 -0.03 -0.12 -0.02 -0.01 -0.00 -0.00 0.00 28 6 -0.06 0.00 -0.02 0.08 0.02 -0.03 0.01 -0.00 0.00 29 6 -0.03 -0.02 0.05 0.08 0.02 -0.03 0.00 0.00 -0.01 30 6 0.03 0.00 0.00 0.31 0.10 -0.15 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.05 -0.01 0.02 0.00 -0.00 0.00 32 1 0.01 0.05 0.01 -0.03 -0.01 -0.02 -0.04 0.14 0.10 33 1 0.01 -0.03 -0.02 -0.01 0.02 0.00 -0.07 0.13 -0.02 34 1 -0.01 0.06 0.03 0.01 -0.01 -0.00 0.08 0.07 0.09 35 1 0.04 -0.02 0.03 -0.01 0.01 -0.01 0.05 -0.11 -0.06 36 1 0.01 -0.06 -0.04 0.00 0.01 0.01 -0.01 -0.08 0.04 37 1 0.03 0.05 0.05 -0.01 -0.01 -0.01 -0.03 0.06 0.11 38 1 0.04 -0.00 -0.05 -0.00 0.00 0.00 0.08 -0.01 -0.11 39 1 0.03 0.00 0.04 -0.01 -0.00 -0.02 0.00 0.00 0.00 40 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.04 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.02 42 1 -0.06 0.05 0.01 -0.01 0.01 -0.00 -0.42 0.39 -0.01 43 1 0.59 0.19 -0.49 -0.04 -0.02 0.03 -0.09 -0.03 0.07 44 1 0.07 -0.03 -0.05 0.01 -0.01 -0.01 0.54 -0.24 -0.32 45 1 -0.30 -0.01 -0.03 -0.60 -0.10 0.09 0.05 0.00 0.01 46 1 -0.06 -0.05 0.13 -0.42 -0.20 0.42 0.01 0.01 -0.02 47 1 -0.14 -0.06 0.10 0.02 -0.03 0.08 0.02 0.01 -0.01 48 1 -0.30 -0.06 0.04 -0.12 0.00 -0.06 0.03 0.01 -0.01 91 92 93 A A A Frequencies -- 1273.0823 1285.8645 1324.6624 Red. masses -- 1.7944 1.6994 2.8846 Frc consts -- 1.7135 1.6555 2.9823 IR Inten -- 25.0052 9.9324 5.5915 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 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.03 -0.00 0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.00 0.05 -0.07 0.01 0.03 -0.03 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.07 -0.01 -0.03 7 7 0.01 -0.05 0.05 0.00 -0.02 0.03 0.00 0.00 -0.00 8 7 0.02 0.02 -0.04 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 0.01 10 6 0.06 0.05 -0.08 0.09 0.03 0.06 -0.00 -0.00 -0.01 11 6 0.02 -0.08 0.03 0.01 -0.06 -0.00 0.02 0.01 0.01 12 6 0.01 -0.05 0.01 -0.00 -0.04 -0.02 0.00 0.01 0.00 13 6 -0.01 -0.01 0.04 -0.11 -0.00 -0.09 0.00 0.00 -0.00 14 6 0.01 0.04 -0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.00 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.03 -0.01 0.00 16 6 -0.05 -0.02 0.08 0.04 0.02 -0.07 -0.00 -0.00 0.00 17 6 0.02 0.01 -0.01 -0.05 -0.01 -0.02 0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.11 0.02 0.08 19 6 0.02 0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 20 6 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 21 6 -0.06 0.01 0.05 -0.03 0.01 0.02 0.00 -0.00 -0.00 22 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.07 23 6 0.03 0.01 -0.04 -0.04 -0.02 0.07 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.07 -0.08 0.26 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 -0.09 -0.00 -0.03 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.07 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.05 -0.11 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 0.00 -0.06 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.02 0.07 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 32 1 -0.11 0.29 0.12 -0.15 0.28 0.04 0.05 -0.03 0.01 33 1 0.09 -0.31 -0.08 0.02 -0.11 -0.06 0.01 -0.02 -0.01 34 1 -0.06 0.37 0.17 -0.01 0.15 0.07 -0.01 -0.02 -0.01 35 1 0.06 -0.12 -0.07 0.03 -0.04 -0.02 0.02 0.01 0.02 36 1 -0.02 -0.08 0.07 -0.02 -0.02 0.06 -0.00 -0.01 -0.01 37 1 -0.04 0.07 0.14 -0.02 0.03 0.07 0.02 0.01 0.00 38 1 0.16 0.00 -0.20 0.06 -0.00 -0.14 -0.01 -0.00 0.01 39 1 -0.30 -0.01 -0.32 0.53 0.03 0.54 -0.00 0.00 -0.00 40 1 0.17 0.01 0.13 -0.14 0.00 -0.17 0.00 -0.00 0.00 41 1 -0.11 -0.03 0.04 0.33 0.07 -0.07 -0.00 -0.00 0.00 42 1 0.16 -0.19 0.05 0.05 -0.06 0.03 -0.00 0.00 -0.00 43 1 -0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.00 -0.05 44 1 -0.25 0.10 0.15 -0.10 0.04 0.06 0.00 -0.00 -0.00 45 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.46 -0.04 -0.06 46 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.24 0.19 -0.46 47 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.17 -0.12 0.24 48 1 0.02 0.00 -0.00 0.02 0.00 -0.00 0.45 0.08 -0.02 94 95 96 A A A Frequencies -- 1334.1929 1336.1781 1349.0610 Red. masses -- 2.0323 2.5850 4.0860 Frc consts -- 2.1314 2.7192 4.3814 IR Inten -- 4.7353 21.4689 34.0123 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 0.01 -0.00 0.00 -0.01 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 4 8 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 -0.01 0.01 5 7 -0.00 -0.00 0.01 -0.01 -0.04 0.06 -0.06 0.17 -0.12 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.09 0.10 -0.01 8 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.14 0.00 -0.15 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.01 0.01 -0.12 -0.05 0.03 0.01 -0.00 -0.07 11 6 0.00 -0.02 -0.01 0.01 -0.11 -0.05 -0.00 0.04 0.03 12 6 0.00 0.00 -0.00 0.01 0.03 -0.02 0.03 -0.06 0.07 13 6 0.00 -0.00 0.02 0.02 -0.02 0.18 0.00 -0.02 0.11 14 6 0.01 0.01 -0.00 0.03 0.04 -0.03 -0.01 -0.01 0.00 15 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.01 16 6 0.01 0.00 -0.01 0.10 0.03 -0.06 0.06 0.01 0.01 17 6 -0.00 0.00 -0.01 -0.04 0.01 -0.08 -0.00 0.01 -0.07 18 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.00 -0.01 -0.08 -0.00 -0.07 -0.05 0.00 -0.05 20 6 0.01 0.00 -0.01 0.08 0.02 -0.07 0.02 0.01 -0.03 21 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.04 0.00 0.04 22 6 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.04 -0.03 0.11 -0.08 -0.03 0.07 24 6 0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.17 0.25 26 6 -0.12 -0.01 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.05 0.04 -0.10 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 28 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.05 0.00 -0.03 0.00 -0.00 0.01 0.00 0.00 -0.00 30 6 0.11 -0.05 0.19 -0.02 0.01 -0.03 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 -0.01 0.11 0.05 -0.16 0.72 0.28 0.05 -0.21 -0.07 33 1 -0.01 0.02 0.01 -0.03 0.13 0.09 0.04 -0.05 -0.10 34 1 -0.01 -0.01 -0.01 -0.05 -0.09 -0.09 0.15 -0.35 -0.01 35 1 0.01 -0.01 -0.01 0.04 -0.04 -0.06 -0.00 -0.02 0.00 36 1 -0.01 -0.00 0.03 -0.05 -0.03 0.18 0.02 -0.02 -0.06 37 1 -0.02 0.01 0.03 -0.10 0.06 0.17 0.03 -0.01 -0.05 38 1 0.02 0.00 -0.02 0.10 0.02 -0.14 -0.02 -0.01 0.04 39 1 -0.01 0.00 -0.01 -0.08 0.00 -0.11 0.07 0.02 -0.00 40 1 0.00 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 41 1 -0.02 -0.00 -0.00 -0.13 -0.02 -0.01 0.04 0.01 -0.05 42 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.07 -0.10 0.04 43 1 -0.05 -0.01 0.05 0.02 -0.00 -0.01 -0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.53 -0.45 -0.06 45 1 0.48 0.06 0.01 -0.10 -0.01 -0.00 0.01 0.00 0.00 46 1 -0.25 -0.15 0.36 0.05 0.03 -0.07 -0.00 -0.00 0.01 47 1 0.22 0.17 -0.38 -0.05 -0.04 0.08 0.01 0.00 -0.01 48 1 -0.46 -0.05 -0.07 0.09 0.01 0.01 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1349.7639 1358.8952 1369.6927 Red. masses -- 3.4820 3.8189 1.5413 Frc consts -- 3.7376 4.1549 1.7037 IR Inten -- 24.2413 54.9209 8.8403 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 -0.01 0.04 0.02 -0.01 0.06 0.00 -0.00 0.01 3 9 -0.10 -0.01 -0.02 -0.09 -0.01 -0.01 -0.01 -0.00 -0.00 4 8 0.02 0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.02 0.00 5 7 -0.03 0.03 -0.00 0.02 0.01 -0.03 0.02 0.05 -0.03 6 7 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.03 0.00 0.01 7 7 -0.04 0.06 -0.02 0.02 -0.04 0.02 -0.00 -0.01 0.01 8 7 0.05 0.00 -0.06 -0.02 -0.00 0.02 0.01 -0.00 -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 0.13 0.09 0.02 -0.05 -0.04 -0.00 0.02 11 6 -0.00 -0.07 -0.06 0.02 0.07 0.06 -0.04 0.01 -0.02 12 6 0.01 0.03 0.01 -0.01 -0.02 0.01 0.03 -0.14 -0.06 13 6 -0.03 0.02 -0.16 -0.11 -0.03 0.06 0.02 -0.00 -0.02 14 6 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.01 -0.00 0.00 15 6 0.01 0.00 0.02 -0.02 0.00 -0.04 0.02 -0.01 0.02 16 6 -0.09 -0.00 -0.10 0.06 0.04 -0.18 0.00 0.00 -0.02 17 6 -0.04 -0.03 0.13 -0.17 -0.03 0.00 0.00 -0.00 0.02 18 6 -0.01 -0.00 -0.01 0.03 0.00 0.02 -0.06 -0.01 -0.04 19 6 0.06 -0.00 0.08 -0.08 -0.00 -0.08 -0.01 -0.00 0.01 20 6 0.04 -0.00 0.05 0.24 0.04 -0.02 -0.00 0.00 -0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.00 0.03 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.02 23 6 0.22 0.05 -0.09 0.18 0.02 0.10 0.02 0.00 -0.01 24 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.01 25 6 -0.01 -0.07 0.10 -0.00 0.03 -0.03 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.01 30 6 -0.00 -0.00 0.00 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 -0.07 0.52 0.22 -0.01 -0.49 -0.29 0.17 -0.06 0.13 33 1 0.04 -0.07 -0.07 -0.00 -0.01 -0.08 -0.22 0.68 0.38 34 1 0.02 -0.38 -0.17 -0.01 0.14 0.08 0.07 0.33 0.17 35 1 0.00 0.02 -0.03 -0.01 -0.02 0.04 -0.04 0.01 -0.04 36 1 -0.04 0.02 0.14 0.06 -0.04 -0.17 0.01 0.01 0.01 37 1 -0.08 0.02 0.12 0.09 -0.03 -0.15 -0.04 -0.03 -0.01 38 1 -0.03 0.01 0.06 0.00 -0.00 -0.02 0.14 0.01 -0.22 39 1 -0.24 -0.05 -0.04 -0.17 -0.03 0.03 -0.02 -0.01 -0.00 40 1 -0.03 -0.00 -0.01 0.15 0.01 0.12 -0.02 -0.00 -0.00 41 1 -0.24 -0.07 0.15 -0.43 -0.11 0.21 -0.05 -0.01 0.01 42 1 0.07 -0.05 -0.01 -0.06 0.05 0.02 -0.02 -0.00 0.03 43 1 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.04 44 1 0.20 -0.17 -0.01 -0.07 0.06 0.00 0.01 -0.01 0.00 45 1 -0.02 -0.00 -0.00 0.03 0.00 0.00 -0.06 -0.01 -0.00 46 1 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 47 1 -0.01 -0.01 0.02 0.03 0.02 -0.04 -0.07 -0.04 0.09 48 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.05 0.00 0.02 100 101 102 A A A Frequencies -- 1379.5205 1393.1156 1406.5387 Red. masses -- 3.5739 2.9891 1.8000 Frc consts -- 4.0073 3.4179 2.0981 IR Inten -- 23.5585 3.3124 19.3804 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.01 5 7 0.00 -0.00 0.03 -0.01 -0.16 0.18 0.01 -0.05 0.04 6 7 -0.14 -0.02 -0.08 0.03 0.00 0.03 -0.03 -0.00 -0.03 7 7 -0.01 0.02 -0.02 -0.03 0.12 -0.11 0.01 0.02 -0.03 8 7 0.01 0.02 -0.03 0.00 0.11 -0.13 -0.01 0.04 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.07 -0.03 0.03 0.02 -0.02 0.00 0.08 0.05 -0.03 11 6 0.06 0.01 0.03 0.05 0.02 0.05 -0.13 -0.01 -0.10 12 6 0.02 -0.06 -0.05 -0.01 0.03 -0.08 -0.02 0.01 -0.02 13 6 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.00 15 6 -0.02 -0.01 0.00 -0.02 0.01 -0.05 0.04 -0.01 0.09 16 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 17 6 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 18 6 0.27 0.03 0.19 -0.06 -0.01 -0.04 0.04 0.01 0.03 19 6 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.02 20 6 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 21 6 0.00 -0.01 0.01 0.04 -0.07 0.04 0.01 -0.04 0.03 22 6 -0.04 0.00 -0.08 0.02 0.00 0.01 -0.02 -0.00 -0.00 23 6 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.12 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 25 6 -0.00 -0.02 0.02 -0.02 -0.05 0.08 -0.02 0.00 0.02 26 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 27 6 -0.07 -0.03 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.01 28 6 -0.04 -0.04 0.09 0.01 0.01 -0.02 -0.01 -0.01 0.02 29 6 0.11 0.03 -0.04 -0.03 -0.01 0.01 0.02 0.01 -0.01 30 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 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 -0.18 0.07 -0.15 -0.26 -0.10 -0.29 0.66 -0.12 0.53 33 1 -0.12 0.39 0.27 0.04 -0.20 0.18 0.03 -0.15 -0.05 34 1 0.00 0.22 0.07 -0.13 0.59 0.13 -0.06 0.23 0.07 35 1 0.05 0.02 0.06 0.02 -0.03 0.03 -0.08 0.09 -0.05 36 1 -0.02 -0.01 -0.00 0.02 -0.02 -0.08 -0.02 0.08 0.10 37 1 0.04 0.02 0.02 0.07 0.00 -0.06 -0.12 -0.03 0.07 38 1 0.14 0.01 -0.22 0.14 0.01 -0.20 -0.10 -0.01 0.17 39 1 -0.03 -0.00 -0.02 0.01 0.00 0.01 0.03 -0.01 0.04 40 1 -0.04 -0.00 -0.02 0.01 0.00 0.00 0.04 0.00 0.03 41 1 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 42 1 0.04 -0.05 0.02 0.21 -0.23 0.05 0.02 -0.04 0.03 43 1 0.09 0.05 -0.20 -0.03 -0.01 0.06 0.03 0.01 -0.05 44 1 0.04 -0.04 0.00 0.13 -0.11 -0.01 0.05 -0.03 -0.02 45 1 0.17 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 46 1 0.01 0.02 -0.08 -0.01 -0.01 0.03 0.01 0.01 -0.03 47 1 0.25 0.16 -0.34 -0.05 -0.04 0.08 0.04 0.03 -0.06 48 1 -0.19 -0.00 -0.07 0.05 0.00 0.02 -0.04 -0.00 -0.02 103 104 105 A A A Frequencies -- 1415.5698 1426.7432 1442.0284 Red. masses -- 1.2625 3.1241 1.6202 Frc consts -- 1.4906 3.7468 1.9850 IR Inten -- 1.2994 52.6992 75.0725 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 0.03 0.03 -0.05 -0.03 5 7 0.00 0.00 -0.00 -0.05 -0.02 0.06 -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 -0.00 -0.00 0.00 -0.12 0.11 0.01 -0.04 0.04 -0.01 8 7 0.00 -0.00 0.00 0.04 -0.12 0.10 0.01 -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 0.01 -0.02 -0.02 0.05 -0.08 -0.01 -0.03 0.13 -0.01 11 6 0.00 0.03 0.02 -0.05 0.03 -0.01 0.04 -0.03 0.00 12 6 0.00 0.01 0.01 0.00 0.02 -0.01 0.01 -0.06 -0.04 13 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 14 6 0.00 -0.09 -0.11 0.01 0.01 0.01 -0.01 -0.01 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -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 -0.00 -0.02 -0.00 -0.00 20 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 21 6 -0.00 0.00 0.00 -0.05 0.18 -0.14 -0.02 0.06 -0.05 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 0.17 -0.13 -0.05 0.06 -0.05 -0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 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 -0.11 -0.06 0.22 -0.16 0.12 -0.12 0.09 -0.07 33 1 0.00 -0.01 -0.01 0.06 -0.20 0.11 -0.01 -0.01 0.20 34 1 0.01 -0.02 -0.00 0.10 0.01 0.02 0.10 0.30 0.15 35 1 0.11 0.49 0.33 -0.07 -0.02 -0.08 0.09 0.03 0.10 36 1 -0.26 0.31 0.36 0.04 -0.02 -0.06 -0.07 0.05 0.10 37 1 0.03 0.13 0.52 -0.05 -0.04 -0.05 0.07 0.04 0.06 38 1 0.08 0.01 -0.13 0.33 0.02 -0.52 -0.46 -0.04 0.69 39 1 0.01 0.00 0.01 0.02 0.01 0.03 0.01 -0.01 0.01 40 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 41 1 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.04 -0.01 0.02 42 1 -0.00 0.00 0.00 0.35 -0.17 -0.17 0.11 -0.05 -0.06 43 1 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.21 0.04 0.19 -0.03 -0.01 0.06 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 -0.01 0.00 0.00 -0.00 48 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1465.5513 1486.2455 1499.8593 Red. masses -- 3.3065 1.3806 3.0180 Frc consts -- 4.1843 1.7968 4.0001 IR Inten -- 13.4718 19.0835 14.9915 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 -0.02 0.01 -0.06 3 9 0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.00 0.02 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 0.02 6 7 -0.04 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 -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 -0.02 0.02 0.00 -0.01 0.05 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 -0.05 0.05 -0.03 0.03 13 6 0.00 -0.00 0.00 0.01 0.01 -0.04 0.02 0.02 -0.11 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 -0.01 16 6 -0.00 0.00 -0.00 0.06 0.00 0.06 0.17 0.00 0.19 17 6 0.00 0.00 -0.00 -0.04 -0.01 0.00 -0.11 -0.02 -0.01 18 6 0.12 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.14 -0.03 0.02 20 6 -0.00 -0.00 -0.00 0.05 0.01 0.02 0.13 0.01 0.05 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 -0.02 0.01 -0.05 -0.07 0.02 -0.17 24 6 -0.10 0.02 -0.11 -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 0.01 -0.01 -0.00 26 6 -0.18 -0.06 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.16 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.18 0.04 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.14 -0.05 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.05 0.04 -0.14 -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 0.04 0.00 0.03 -0.01 0.03 0.00 -0.06 0.07 -0.01 33 1 -0.00 0.01 -0.02 0.02 -0.33 0.57 -0.01 0.27 -0.45 34 1 -0.02 0.01 -0.00 0.67 -0.13 0.13 -0.53 0.01 -0.15 35 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.04 -0.02 36 1 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.01 0.02 -0.02 37 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 0.03 0.01 -0.02 38 1 -0.01 -0.00 0.01 0.02 -0.00 -0.06 0.03 0.00 -0.03 39 1 -0.00 -0.00 -0.00 0.03 -0.00 0.07 0.09 -0.02 0.20 40 1 -0.00 0.00 -0.00 0.03 -0.01 0.09 0.05 -0.03 0.24 41 1 0.00 0.00 -0.00 -0.10 -0.03 0.07 -0.27 -0.08 0.19 42 1 0.00 0.00 -0.00 -0.04 0.03 0.02 0.02 -0.02 -0.01 43 1 0.09 0.03 -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 -0.00 -0.00 0.01 45 1 0.49 0.01 0.15 0.01 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.06 -0.13 0.34 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 -0.02 -0.13 0.33 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.46 0.01 0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 1505.8756 1513.8024 1527.7704 Red. masses -- 1.0416 1.0749 4.7479 Frc consts -- 1.3916 1.4513 6.5294 IR Inten -- 4.6735 5.4101 28.0048 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 0.02 -0.01 -0.01 0.32 -0.20 -0.13 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.14 0.10 0.04 8 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.08 -0.07 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 0.01 -0.01 0.01 -0.02 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.02 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.10 0.08 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 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 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 0.00 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 -0.01 0.00 0.01 -0.18 0.03 0.16 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 0.00 -0.00 -0.00 0.13 -0.09 -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 0.05 0.08 0.07 -0.03 0.05 -0.04 0.04 -0.01 33 1 0.00 -0.01 0.02 -0.01 0.01 0.01 -0.17 0.41 -0.13 34 1 0.02 -0.01 0.00 0.02 -0.04 -0.01 0.11 -0.35 -0.07 35 1 -0.08 -0.32 -0.22 0.54 -0.34 0.30 -0.11 0.07 -0.07 36 1 -0.00 0.61 -0.21 -0.22 -0.08 0.43 0.04 0.04 -0.09 37 1 0.58 0.25 0.12 0.29 0.02 -0.40 -0.04 0.01 0.11 38 1 0.01 0.00 -0.02 0.03 0.00 -0.04 -0.12 -0.01 0.19 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 0.00 -0.01 0.01 0.07 -0.24 0.18 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 -0.02 0.01 0.01 -0.30 0.09 0.22 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 47 1 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 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 -- 1540.8745 1570.8979 1598.7852 Red. masses -- 3.3222 3.9924 5.0956 Frc consts -- 4.6474 5.8047 7.6741 IR Inten -- 9.2267 119.6201 28.0284 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 0.01 -0.03 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.07 -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 0.01 -0.00 -0.00 -0.01 0.02 -0.00 6 7 -0.04 -0.01 0.01 0.00 0.00 -0.00 -0.09 -0.03 0.04 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.04 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.22 0.03 0.03 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.19 0.05 -0.04 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 -0.14 0.00 -0.18 0.00 0.00 -0.00 18 6 -0.08 -0.05 0.21 -0.00 -0.00 0.00 -0.22 -0.09 0.25 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 -0.09 -0.03 0.11 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 0.01 22 6 0.06 0.04 -0.18 0.00 0.00 -0.00 0.07 0.04 -0.19 23 6 -0.00 -0.00 0.00 0.26 0.04 0.05 0.00 -0.00 0.00 24 6 -0.07 -0.02 0.02 -0.00 -0.00 0.00 0.21 0.07 -0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.01 26 6 0.10 -0.00 0.05 0.00 -0.00 0.00 -0.09 0.00 -0.05 27 6 0.07 0.06 -0.15 0.00 0.00 -0.00 0.02 -0.02 0.07 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 -0.06 -0.06 0.13 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 -0.16 -0.02 -0.02 30 6 -0.15 -0.03 0.02 -0.00 -0.00 0.00 0.13 0.05 -0.08 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 -0.01 0.02 0.00 -0.09 -0.00 -0.05 33 1 0.01 -0.01 0.00 -0.02 0.05 0.01 0.01 -0.02 -0.00 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 35 1 0.06 -0.04 0.03 -0.02 0.01 -0.01 0.04 -0.02 0.02 36 1 -0.03 0.05 0.05 0.01 0.00 -0.01 -0.03 0.04 0.05 37 1 0.07 0.02 -0.02 -0.01 -0.00 0.01 0.04 0.01 -0.01 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 0.45 0.03 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.35 0.02 0.23 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.44 0.08 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.05 0.04 0.01 43 1 -0.24 -0.06 0.03 -0.00 0.00 -0.00 -0.30 -0.07 0.07 44 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.04 45 1 -0.34 -0.06 0.03 -0.00 -0.00 0.00 0.38 0.05 -0.04 46 1 -0.28 -0.17 0.39 -0.00 -0.00 0.00 0.20 0.10 -0.19 47 1 -0.24 -0.15 0.31 -0.00 -0.00 0.00 0.22 0.13 -0.26 48 1 -0.39 -0.08 0.06 -0.00 -0.00 0.00 0.37 0.05 0.02 115 116 117 A A A Frequencies -- 1600.1091 1617.4914 1653.6950 Red. masses -- 4.8531 9.1656 7.8830 Frc consts -- 7.3209 14.1284 12.7014 IR Inten -- 77.1712 29.7415 1.6054 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 0.11 -0.13 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.01 -0.00 0.00 -0.36 -0.11 0.19 -0.12 -0.04 0.08 7 7 0.13 -0.08 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.14 -0.15 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.10 -0.02 -0.01 -0.03 -0.01 -0.00 12 6 -0.02 0.03 -0.01 -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 0.02 0.00 -0.00 0.52 0.14 -0.17 0.16 0.05 -0.07 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 -0.02 -0.01 0.03 0.10 0.05 -0.20 0.01 0.04 -0.17 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 -0.23 0.26 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.04 0.17 -0.02 -0.02 0.10 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.01 -0.01 -0.12 0.01 -0.07 0.17 -0.10 0.35 25 6 -0.26 0.16 0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.01 0.00 -0.01 0.12 -0.01 0.06 -0.18 0.03 -0.16 27 6 0.00 -0.00 0.01 -0.00 -0.03 0.09 -0.02 0.08 -0.24 28 6 -0.01 -0.01 0.02 -0.00 0.05 -0.13 -0.00 -0.09 0.24 29 6 -0.02 -0.00 -0.00 -0.07 0.01 -0.07 0.19 -0.02 0.14 30 6 0.02 0.01 -0.01 0.06 -0.05 0.17 -0.16 0.08 -0.30 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.01 0.00 -0.00 -0.28 0.00 -0.16 -0.10 -0.00 -0.06 33 1 -0.03 0.11 -0.06 0.01 -0.02 -0.02 0.00 -0.01 -0.01 34 1 -0.10 0.06 -0.03 -0.02 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.00 -0.00 0.00 0.08 -0.03 0.04 0.02 -0.00 0.01 36 1 -0.00 0.01 0.00 -0.07 0.09 0.11 -0.02 0.02 0.03 37 1 0.01 0.00 0.00 0.08 0.02 -0.01 0.02 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 0.01 39 1 -0.00 -0.00 -0.01 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 0.43 -0.34 -0.08 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.01 0.15 0.02 0.03 0.06 0.01 0.06 44 1 0.44 -0.15 -0.32 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.05 0.01 -0.00 -0.25 -0.04 0.05 0.23 0.09 -0.15 46 1 0.02 0.01 -0.02 0.07 0.02 -0.03 -0.27 -0.07 0.10 47 1 0.03 0.02 -0.03 -0.16 -0.05 0.08 0.27 0.09 -0.14 48 1 0.04 0.01 0.00 0.06 0.03 -0.07 -0.24 -0.08 0.13 118 119 120 A A A Frequencies -- 1685.4718 1702.0705 1717.0180 Red. masses -- 8.8825 6.2606 7.8074 Frc consts -- 14.8673 10.6862 13.5614 IR Inten -- 37.6771 43.9862 130.7128 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 -0.01 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.04 -0.01 -0.01 4 8 -0.01 0.00 -0.01 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 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -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 0.08 -0.39 0.00 0.00 -0.00 -0.22 -0.03 -0.04 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 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.25 -0.01 -0.00 0.00 0.37 0.06 0.01 17 6 0.08 -0.03 0.25 -0.00 -0.00 0.00 0.28 0.02 0.15 18 6 -0.00 -0.00 0.00 0.05 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.29 0.00 0.00 -0.00 -0.32 -0.03 -0.16 20 6 0.14 0.06 -0.23 0.01 0.00 -0.00 -0.34 -0.07 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 -0.09 -0.09 0.46 -0.00 -0.00 0.00 0.26 0.04 0.03 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.08 -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 0.06 -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 -0.30 -0.06 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 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.00 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -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 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.29 -0.05 -0.08 -0.00 -0.00 0.00 -0.16 0.01 -0.29 40 1 0.31 0.05 0.01 0.00 0.00 -0.00 0.19 -0.02 0.32 41 1 -0.24 -0.02 -0.15 -0.01 -0.00 0.00 0.31 0.08 -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 0.02 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 -0.01 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.01 -0.09 -0.13 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.09 0.13 -0.31 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.34 0.01 0.10 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2423.7033 3092.8105 3098.3667 Red. masses -- 12.6853 1.0355 1.0848 Frc consts -- 43.9047 5.8359 6.1359 IR Inten -- 51.6277 17.4503 3.6374 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 -0.16 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 -0.00 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 0.22 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.61 -0.39 0.68 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.29 -0.19 0.31 0.05 0.03 -0.05 36 1 -0.00 0.00 0.00 0.57 0.07 0.26 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.22 0.55 -0.19 -0.01 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 -0.01 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 -- 3118.2026 3171.5851 3192.6523 Red. masses -- 1.0625 1.1036 1.1049 Frc consts -- 6.0869 6.5406 6.6356 IR Inten -- 16.8886 21.2799 0.1022 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 0.06 0.04 -0.06 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 -0.00 -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 0.00 -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 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 33 1 0.84 0.23 0.04 -0.00 -0.00 -0.00 -0.46 -0.13 -0.03 34 1 -0.15 -0.19 0.42 0.00 0.00 -0.00 -0.26 -0.33 0.76 35 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 0.02 0.01 -0.02 36 1 -0.00 -0.00 -0.00 -0.62 -0.09 -0.28 0.01 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.21 -0.01 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 -0.01 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 -- 3198.6650 3225.2023 3238.8263 Red. masses -- 1.1027 1.0887 1.0900 Frc consts -- 6.6475 6.6722 6.7366 IR Inten -- 3.6065 5.6827 1.0052 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 0.06 0.05 -0.04 -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 0.03 -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 0.03 -0.07 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 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.55 -0.34 0.60 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.30 -0.03 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.12 -0.26 0.08 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 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 -0.32 0.84 0.00 0.02 -0.05 46 1 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.42 0.03 -0.26 47 1 -0.00 0.00 -0.00 -0.36 0.03 -0.22 0.01 -0.00 0.01 48 1 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.02 -0.29 0.81 130 131 132 A A A Frequencies -- 3244.1682 3249.6314 3253.0637 Red. masses -- 1.0960 1.0886 1.0959 Frc consts -- 6.7963 6.7728 6.8330 IR Inten -- 2.7188 0.0912 1.5768 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 0.05 0.02 -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 0.01 -0.01 0.05 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 -0.04 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 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -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 -0.55 -0.18 0.58 -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 -0.18 0.05 -0.54 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.01 -0.00 -0.02 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 -0.15 0.39 -0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.03 -0.00 0.00 -0.00 0.73 -0.05 0.45 47 1 0.76 -0.06 0.47 0.00 -0.00 0.00 -0.06 0.00 -0.04 48 1 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.02 -0.17 0.47 133 134 135 A A A Frequencies -- 3261.4466 3270.3874 3294.1660 Red. masses -- 1.0959 1.0942 1.0982 Frc consts -- 6.8681 6.8951 7.0211 IR Inten -- 1.9624 2.0611 1.0045 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 -0.03 -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 0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.07 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 0.02 -0.02 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 -0.38 -0.13 0.40 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.22 0.72 -0.00 -0.00 0.00 41 1 0.26 -0.08 0.77 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 -0.33 -0.39 0.81 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 0.03 -0.18 0.19 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 -- 3301.0710 3303.8485 3725.8041 Red. masses -- 1.0999 1.0952 1.0665 Frc consts -- 7.0615 7.0435 8.7230 IR Inten -- 2.0521 4.8058 232.4833 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 0.01 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 -0.01 -0.01 0.02 -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 0.06 -0.06 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 -0.13 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 0.09 0.11 -0.22 0.00 -0.00 0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.03 0.77 -0.00 -0.00 0.00 44 1 0.10 -0.67 0.68 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.04 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 -- 6280.62653******************** X 0.99946 0.03285 -0.00136 Y -0.02847 0.88549 0.46379 Z 0.01643 -0.46350 0.88594 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01379 0.00300 0.00289 Rotational constants (GHZ): 0.28735 0.06260 0.06031 Zero-point vibrational energy 953213.4 (Joules/Mol) 227.82346 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.51 32.21 39.26 49.14 53.61 (Kelvin) 71.37 79.80 97.93 104.97 135.42 171.29 197.75 210.16 233.25 273.74 296.27 305.88 333.78 350.54 353.76 404.55 413.98 423.05 444.59 464.26 495.79 532.23 567.81 588.10 591.71 619.93 637.30 676.39 697.59 750.96 767.25 777.70 819.70 824.57 830.74 848.24 889.56 892.98 913.49 929.22 949.57 982.50 1003.86 1016.20 1041.35 1053.58 1072.23 1095.92 1126.25 1132.42 1134.26 1141.18 1227.24 1240.00 1240.67 1263.96 1270.17 1278.99 1334.81 1340.69 1352.47 1414.56 1421.74 1423.19 1436.06 1445.04 1465.84 1472.06 1497.84 1517.64 1532.26 1557.72 1571.36 1621.71 1639.82 1652.63 1660.79 1695.14 1708.48 1714.85 1738.19 1762.62 1785.91 1791.44 1799.00 1831.68 1850.07 1905.89 1919.61 1922.46 1941.00 1942.01 1955.15 1970.68 1984.82 2004.38 2023.70 2036.69 2052.77 2074.76 2108.60 2138.38 2157.96 2166.62 2178.02 2198.12 2216.97 2260.17 2300.30 2302.20 2327.21 2379.30 2425.02 2448.90 2470.41 3487.17 4449.86 4457.86 4486.40 4563.20 4593.51 4602.17 4640.35 4659.95 4667.63 4675.49 4680.43 4692.49 4705.36 4739.57 4749.50 4753.50 5360.60 Zero-point correction= 0.363060 (Hartree/Particle) Thermal correction to Energy= 0.389247 Thermal correction to Enthalpy= 0.390192 Thermal correction to Gibbs Free Energy= 0.302909 Sum of electronic and zero-point Energies= -1794.504543 Sum of electronic and thermal Energies= -1794.478356 Sum of electronic and thermal Enthalpies= -1794.477411 Sum of electronic and thermal Free Energies= -1794.564694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.256 100.371 183.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.936 Vibrational 242.479 94.409 102.650 Vibration 1 0.593 1.987 7.862 Vibration 2 0.593 1.985 6.410 Vibration 3 0.593 1.984 6.017 Vibration 4 0.594 1.983 5.572 Vibration 5 0.594 1.982 5.400 Vibration 6 0.595 1.978 4.833 Vibration 7 0.596 1.975 4.612 Vibration 8 0.598 1.969 4.208 Vibration 9 0.599 1.967 4.072 Vibration 10 0.603 1.953 3.573 Vibration 11 0.609 1.933 3.116 Vibration 12 0.614 1.916 2.839 Vibration 13 0.617 1.907 2.723 Vibration 14 0.622 1.889 2.525 Vibration 15 0.634 1.853 2.225 Vibration 16 0.640 1.831 2.080 Vibration 17 0.644 1.822 2.021 Vibration 18 0.653 1.792 1.863 Vibration 19 0.659 1.773 1.776 Vibration 20 0.660 1.770 1.760 Vibration 21 0.681 1.708 1.526 Vibration 22 0.685 1.697 1.487 Vibration 23 0.689 1.685 1.451 Vibration 24 0.698 1.657 1.368 Vibration 25 0.708 1.630 1.297 Vibration 26 0.723 1.586 1.191 Vibration 27 0.742 1.534 1.080 Vibration 28 0.762 1.482 0.983 Vibration 29 0.773 1.451 0.931 Vibration 30 0.775 1.446 0.922 Vibration 31 0.792 1.403 0.856 Vibration 32 0.803 1.376 0.817 Vibration 33 0.827 1.316 0.737 Vibration 34 0.841 1.284 0.697 Vibration 35 0.877 1.201 0.605 Vibration 36 0.888 1.176 0.580 Vibration 37 0.896 1.160 0.564 Vibration 38 0.926 1.097 0.505 Vibration 39 0.929 1.089 0.498 Vibration 40 0.934 1.080 0.490 Vibration 41 0.947 1.054 0.468 Vibration 42 0.978 0.993 0.419 Vibration 43 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.469434-139 -139.328426 -320.815556 Total V=0 0.464879D+28 27.667340 63.706405 Vib (Bot) 0.495932-155 -155.304578 -357.602007 Vib (Bot) 1 0.192222D+02 1.283802 2.956064 Vib (Bot) 2 0.925142D+01 0.966209 2.224777 Vib (Bot) 3 0.758840D+01 0.880150 2.026620 Vib (Bot) 4 0.606074D+01 0.782526 1.801832 Vib (Bot) 5 0.555402D+01 0.744607 1.714522 Vib (Bot) 6 0.416770D+01 0.619896 1.427364 Vib (Bot) 7 0.372514D+01 0.571142 1.315104 Vib (Bot) 8 0.303075D+01 0.481550 1.108809 Vib (Bot) 9 0.282579D+01 0.451141 1.038790 Vib (Bot) 10 0.218292D+01 0.339037 0.780662 Vib (Bot) 11 0.171690D+01 0.234744 0.540518 Vib (Bot) 12 0.148044D+01 0.170391 0.392340 Vib (Bot) 13 0.138976D+01 0.142940 0.329132 Vib (Bot) 14 0.124619D+01 0.095585 0.220092 Vib (Bot) 15 0.105184D+01 0.021948 0.050537 Vib (Bot) 16 0.966096D+00 -0.014980 -0.034492 Vib (Bot) 17 0.933260D+00 -0.029997 -0.069071 Vib (Bot) 18 0.848250D+00 -0.071476 -0.164580 Vib (Bot) 19 0.803462D+00 -0.095035 -0.218826 Vib (Bot) 20 0.795322D+00 -0.099457 -0.229008 Vib (Bot) 21 0.683348D+00 -0.165358 -0.380751 Vib (Bot) 22 0.665454D+00 -0.176882 -0.407286 Vib (Bot) 23 0.648940D+00 -0.187795 -0.432415 Vib (Bot) 24 0.612296D+00 -0.213038 -0.490539 Vib (Bot) 25 0.581637D+00 -0.235348 -0.541908 Vib (Bot) 26 0.537278D+00 -0.269801 -0.621240 Vib (Bot) 27 0.492190D+00 -0.307867 -0.708890 Vib (Bot) 28 0.453399D+00 -0.343519 -0.790982 Vib (Bot) 29 0.433245D+00 -0.363267 -0.836452 Vib (Bot) 30 0.429794D+00 -0.366740 -0.844450 Vib (Bot) 31 0.404111D+00 -0.393500 -0.906066 Vib (Bot) 32 0.389355D+00 -0.409654 -0.943263 Vib (Bot) 33 0.358757D+00 -0.445200 -1.025111 Vib (Bot) 34 0.343510D+00 -0.464061 -1.068539 Vib (Bot) 35 0.308706D+00 -0.510454 -1.175364 Vib (Bot) 36 0.298989D+00 -0.524345 -1.207349 Vib (Bot) 37 0.292966D+00 -0.533182 -1.227697 Vib (Bot) 38 0.270216D+00 -0.568289 -1.308533 Vib (Bot) 39 0.267721D+00 -0.572317 -1.317809 Vib (Bot) 40 0.264600D+00 -0.577410 -1.329536 Vib (Bot) 41 0.255989D+00 -0.591779 -1.362622 Vib (Bot) 42 0.236958D+00 -0.625328 -1.439872 Vib (Bot) 43 0.235464D+00 -0.628076 -1.446199 Vib (V=0) 0.491120D+12 11.691188 26.919955 Vib (V=0) 1 0.197287D+02 1.295098 2.982073 Vib (V=0) 2 0.976493D+01 0.989669 2.278797 Vib (V=0) 3 0.810485D+01 0.908745 2.092463 Vib (V=0) 4 0.658133D+01 0.818314 1.884237 Vib (V=0) 5 0.607648D+01 0.783652 1.804426 Vib (V=0) 6 0.469759D+01 0.671875 1.547049 Vib (V=0) 7 0.425854D+01 0.629261 1.448927 Vib (V=0) 8 0.357171D+01 0.552877 1.273046 Vib (V=0) 9 0.336969D+01 0.527590 1.214820 Vib (V=0) 10 0.273945D+01 0.437663 1.007756 Vib (V=0) 11 0.228822D+01 0.359498 0.827774 Vib (V=0) 12 0.206260D+01 0.314414 0.723965 Vib (V=0) 13 0.197697D+01 0.296000 0.681565 Vib (V=0) 14 0.184276D+01 0.265468 0.611262 Vib (V=0) 15 0.166463D+01 0.221317 0.509602 Vib (V=0) 16 0.158782D+01 0.200800 0.462359 Vib (V=0) 17 0.155876D+01 0.192780 0.443891 Vib (V=0) 18 0.148465D+01 0.171623 0.395176 Vib (V=0) 19 0.144634D+01 0.160269 0.369033 Vib (V=0) 20 0.143943D+01 0.158192 0.364250 Vib (V=0) 21 0.134674D+01 0.129283 0.297685 Vib (V=0) 22 0.133236D+01 0.124623 0.286955 Vib (V=0) 23 0.131922D+01 0.120318 0.277042 Vib (V=0) 24 0.129051D+01 0.110762 0.255038 Vib (V=0) 25 0.126701D+01 0.102779 0.236658 Vib (V=0) 26 0.123394D+01 0.091294 0.210212 Vib (V=0) 27 0.120161D+01 0.079762 0.183659 Vib (V=0) 28 0.117496D+01 0.070023 0.161234 Vib (V=0) 29 0.116159D+01 0.065053 0.149790 Vib (V=0) 30 0.115933D+01 0.064209 0.147846 Vib (V=0) 31 0.114289D+01 0.058004 0.133559 Vib (V=0) 32 0.113372D+01 0.054505 0.125502 Vib (V=0) 33 0.111539D+01 0.047427 0.109205 Vib (V=0) 34 0.110663D+01 0.044002 0.101319 Vib (V=0) 35 0.108762D+01 0.036478 0.083994 Vib (V=0) 36 0.108258D+01 0.034458 0.079343 Vib (V=0) 37 0.107951D+01 0.033226 0.076505 Vib (V=0) 38 0.106835D+01 0.028712 0.066111 Vib (V=0) 39 0.106716D+01 0.028231 0.065004 Vib (V=0) 40 0.106570D+01 0.027634 0.063629 Vib (V=0) 41 0.106172D+01 0.026010 0.059891 Vib (V=0) 42 0.105331D+01 0.022555 0.051935 Vib (V=0) 43 0.105267D+01 0.022292 0.051329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263517D+08 7.420809 17.087045 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000002452 -0.000001524 2 9 -0.000000337 -0.000001820 -0.000001127 3 9 0.000000002 0.000001203 -0.000001934 4 8 -0.000000074 0.000001877 0.000000206 5 7 0.000000047 -0.000000934 0.000001856 6 7 0.000000469 -0.000000085 -0.000000517 7 7 -0.000000297 0.000000485 0.000002254 8 7 -0.000000284 -0.000000765 0.000002851 9 7 0.000000474 0.000001820 0.000002193 10 6 0.000000187 -0.000000498 0.000000015 11 6 -0.000000750 -0.000000543 -0.000001123 12 6 0.000000387 -0.000000619 0.000000505 13 6 -0.000000495 0.000000676 -0.000001894 14 6 0.000000475 0.000000489 -0.000003060 15 6 0.000000234 -0.000001052 -0.000000810 16 6 0.000000384 -0.000000381 -0.000001427 17 6 0.000000575 0.000001494 0.000000268 18 6 -0.000001014 -0.000000952 -0.000000726 19 6 0.000000080 -0.000000378 -0.000001232 20 6 0.000000535 0.000001846 -0.000001070 21 6 -0.000000391 -0.000001310 0.000001982 22 6 -0.000000008 -0.000002393 -0.000000311 23 6 0.000000208 0.000001142 -0.000001949 24 6 0.000000415 -0.000000666 0.000000373 25 6 0.000000218 0.000000257 0.000003117 26 6 0.000000000 -0.000000770 -0.000000410 27 6 -0.000000336 0.000001048 0.000000001 28 6 -0.000000095 -0.000000687 0.000001324 29 6 0.000000070 0.000001287 0.000001520 30 6 0.000000043 0.000000597 0.000001320 31 6 0.000000170 0.000001324 0.000001937 32 1 0.000000206 -0.000000781 -0.000002382 33 1 -0.000000566 -0.000001215 0.000001123 34 1 -0.000000397 -0.000002061 0.000000411 35 1 0.000000053 0.000001478 -0.000001630 36 1 0.000000434 0.000001346 -0.000002540 37 1 0.000000006 0.000000864 -0.000003313 38 1 0.000000296 0.000000899 0.000001011 39 1 0.000000354 0.000002442 -0.000000273 40 1 -0.000000328 -0.000001098 -0.000001752 41 1 0.000000402 0.000002987 -0.000001053 42 1 -0.000000373 -0.000002344 0.000001548 43 1 -0.000000696 -0.000003082 -0.000000770 44 1 0.000000131 0.000000905 0.000003908 45 1 -0.000000326 -0.000002253 0.000000235 46 1 0.000000581 0.000001329 0.000000822 47 1 -0.000000508 -0.000001078 0.000000592 48 1 0.000000350 0.000002423 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001291 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 --- 0.00004 0.00011 0.00016 0.00032 0.00045 Eigenvalues --- 0.00076 0.00103 0.00110 0.00153 0.00204 Eigenvalues --- 0.00223 0.00257 0.00565 0.00743 0.00838 Eigenvalues --- 0.00898 0.00993 0.01199 0.01318 0.01399 Eigenvalues --- 0.01482 0.01560 0.01651 0.01963 0.02281 Eigenvalues --- 0.02372 0.02639 0.02718 0.02867 0.03225 Eigenvalues --- 0.03249 0.03420 0.03595 0.03906 0.04014 Eigenvalues --- 0.04545 0.04689 0.04923 0.05203 0.05532 Eigenvalues --- 0.05839 0.05899 0.06075 0.06298 0.06361 Eigenvalues --- 0.06444 0.06902 0.07321 0.07730 0.08064 Eigenvalues --- 0.08175 0.08500 0.08771 0.09067 0.09314 Eigenvalues --- 0.09521 0.09829 0.10851 0.10911 0.11161 Eigenvalues --- 0.11575 0.11792 0.12177 0.12582 0.13646 Eigenvalues --- 0.13760 0.15585 0.16044 0.16412 0.17308 Eigenvalues --- 0.18200 0.19197 0.19677 0.19780 0.20567 Eigenvalues --- 0.20979 0.21572 0.22042 0.22201 0.22657 Eigenvalues --- 0.25201 0.26049 0.26489 0.26661 0.27134 Eigenvalues --- 0.28461 0.29459 0.30663 0.31120 0.33213 Eigenvalues --- 0.35934 0.37459 0.39189 0.44662 0.44970 Eigenvalues --- 0.46382 0.48413 0.54237 0.59103 0.60750 Eigenvalues --- 0.62950 0.67208 0.67649 0.70218 0.71014 Eigenvalues --- 0.72195 0.72846 0.75263 0.78246 0.79162 Eigenvalues --- 0.80731 0.81390 0.82017 0.83614 0.87484 Eigenvalues --- 0.89545 0.91110 0.93639 0.94062 0.98547 Eigenvalues --- 1.00771 1.01234 1.01328 1.07600 1.08174 Eigenvalues --- 1.14451 1.15209 1.17180 1.17751 1.22923 Eigenvalues --- 1.27921 1.28483 1.32043 1.33219 1.34012 Eigenvalues --- 1.34021 1.39654 2.83760 Angle between quadratic step and forces= 84.11 degrees. Linear search not attempted -- first point. B after Tr= -0.000008 -0.000080 -0.000025 Rot= 1.000000 0.000038 -0.000002 0.000004 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.37827 -0.00000 0.00000 0.00010 0.00009 1.37836 Y1 -3.07061 -0.00000 0.00000 0.00404 0.00432 -3.06629 Z1 4.93335 -0.00000 0.00000 0.00050 0.00071 4.93406 X2 -6.69984 -0.00000 0.00000 -0.00025 -0.00025 -6.70009 Y2 -1.63067 -0.00000 0.00000 -0.00175 -0.00152 -1.63219 Z2 3.33289 -0.00000 0.00000 -0.00046 -0.00034 3.33255 X3 -13.14772 0.00000 0.00000 0.00076 0.00073 -13.14699 Y3 -1.79579 0.00000 0.00000 -0.00299 -0.00318 -1.79897 Z3 -2.71431 -0.00000 0.00000 -0.00149 -0.00132 -2.71564 X4 -1.48175 -0.00000 0.00000 -0.00026 -0.00028 -1.48203 Y4 0.47060 0.00000 0.00000 0.00245 0.00220 0.47280 Z4 -2.37480 0.00000 0.00000 0.00106 0.00100 -2.37379 X5 -4.03117 0.00000 0.00000 -0.00239 -0.00236 -4.03353 Y5 3.77135 -0.00000 0.00000 0.00045 0.00051 3.77186 Z5 1.42612 0.00000 0.00000 0.00118 0.00088 1.42701 X6 2.92791 0.00000 0.00000 0.00065 0.00063 2.92853 Y6 -2.02051 -0.00000 0.00000 0.00124 0.00118 -2.01933 Z6 0.46815 -0.00000 0.00000 0.00002 0.00014 0.46829 X7 -3.62763 -0.00000 0.00000 -0.00226 -0.00223 -3.62986 Y7 5.14204 0.00000 0.00000 0.00122 0.00111 5.14315 Z7 -0.68355 0.00000 0.00000 0.00169 0.00129 -0.68225 X8 -7.04141 -0.00000 0.00000 -0.00372 -0.00367 -7.04508 Y8 6.60599 -0.00000 0.00000 -0.00096 -0.00088 6.60510 Z8 1.40873 0.00000 0.00000 0.00084 0.00035 1.40908 X9 16.30802 0.00000 0.00000 0.00222 0.00221 16.31023 Y9 1.71434 0.00000 0.00000 -0.00594 -0.00638 1.70796 Z9 -3.22665 0.00000 0.00000 -0.00142 -0.00165 -3.22830 X10 -2.83149 0.00000 0.00000 -0.00032 -0.00034 -2.83183 Y10 -0.39844 -0.00000 0.00000 0.00134 0.00126 -0.39718 Z10 -0.26190 0.00000 0.00000 0.00056 0.00058 -0.26132 X11 -1.66276 -0.00000 0.00000 0.00060 0.00057 -1.66219 Y11 -2.98369 -0.00000 0.00000 0.00160 0.00157 -2.98212 Z11 0.51432 -0.00000 0.00000 0.00004 0.00025 0.51457 X12 -2.53370 0.00000 0.00000 -0.00161 -0.00160 -2.53530 Y12 1.53180 -0.00000 0.00000 0.00095 0.00103 1.53283 Z12 1.91465 0.00000 0.00000 0.00108 0.00095 1.91560 X13 -5.62578 -0.00000 0.00000 -0.00005 -0.00007 -5.62585 Y13 -0.76963 0.00000 0.00000 0.00033 0.00022 -0.76941 Z13 -0.91959 -0.00000 0.00000 -0.00001 0.00005 -0.91954 X14 -1.48203 0.00000 0.00000 0.00136 0.00131 -1.48072 Y14 -4.76199 0.00000 0.00000 0.00227 0.00207 -4.75992 Z14 -1.75983 -0.00000 0.00000 -0.00043 -0.00009 -1.75992 X15 0.90751 0.00000 0.00000 0.00045 0.00043 0.90794 Y15 -2.64956 -0.00000 0.00000 0.00220 0.00224 -2.64733 Z15 1.69109 -0.00000 0.00000 0.00019 0.00037 1.69145 X16 -7.43253 0.00000 0.00000 -0.00001 -0.00002 -7.43254 Y16 -1.37841 -0.00000 0.00000 -0.00128 -0.00124 -1.37965 Z16 0.89468 -0.00000 0.00000 -0.00049 -0.00038 0.89430 X17 -6.48201 0.00000 0.00000 0.00018 0.00015 -6.48186 Y17 -0.52290 0.00000 0.00000 0.00089 0.00060 -0.52230 Z17 -3.40111 0.00000 0.00000 -0.00002 0.00002 -3.40109 X18 4.99567 -0.00000 0.00000 0.00054 0.00053 4.99620 Y18 -1.82013 -0.00000 0.00000 0.00175 0.00179 -1.81834 Z18 2.04280 -0.00000 0.00000 0.00008 0.00018 2.04297 X19 -9.96722 0.00000 0.00000 0.00027 0.00025 -9.96697 Y19 -1.73193 -0.00000 0.00000 -0.00245 -0.00243 -1.73436 Z19 0.36037 -0.00000 0.00000 -0.00101 -0.00086 0.35952 X20 -9.01000 0.00000 0.00000 0.00045 0.00042 -9.00958 Y20 -0.86500 0.00000 0.00000 -0.00017 -0.00049 -0.86548 Z20 -4.03815 -0.00000 0.00000 -0.00052 -0.00044 -4.03859 X21 -6.08785 -0.00000 0.00000 -0.00325 -0.00322 -6.09107 Y21 4.65213 -0.00000 0.00000 -0.00085 -0.00068 4.65145 Z21 2.62831 0.00000 0.00000 0.00065 0.00030 2.62861 X22 4.50946 -0.00000 0.00000 0.00026 0.00025 4.50971 Y22 -2.31345 -0.00000 0.00000 0.00333 0.00356 -2.30989 Z22 4.53345 -0.00000 0.00000 0.00033 0.00047 4.53392 X23 -10.71038 0.00000 0.00000 0.00050 0.00047 -10.70992 Y23 -1.46257 0.00000 0.00000 -0.00187 -0.00204 -1.46461 Z23 -2.13857 -0.00000 0.00000 -0.00101 -0.00088 -2.13945 X24 7.44829 0.00000 0.00000 0.00085 0.00084 7.44913 Y24 -1.08780 -0.00000 0.00000 0.00036 0.00030 -1.08750 Z24 0.94098 0.00000 0.00000 -0.00015 -0.00012 0.94086 X25 -5.47680 0.00000 0.00000 -0.00308 -0.00304 -5.47984 Y25 6.82132 0.00000 0.00000 0.00033 0.00025 6.82157 Z25 -0.60501 0.00000 0.00000 0.00148 0.00096 -0.60404 X26 9.69649 0.00000 0.00000 0.00095 0.00095 9.69743 Y26 -1.26086 -0.00000 0.00000 -0.00161 -0.00158 -1.26245 Z26 2.32432 -0.00000 0.00000 -0.00057 -0.00054 2.32378 X27 7.52897 -0.00000 0.00000 0.00106 0.00105 7.53002 Y27 -0.19408 0.00000 0.00000 0.00079 0.00054 -0.19354 Z27 -1.54780 0.00000 0.00000 0.00001 -0.00003 -1.54783 X28 11.97804 -0.00000 0.00000 0.00132 0.00131 11.97935 Y28 -0.53869 -0.00000 0.00000 -0.00313 -0.00321 -0.54190 Z28 1.26126 0.00000 0.00000 -0.00084 -0.00087 1.26039 X29 9.80450 0.00000 0.00000 0.00142 0.00140 9.80590 Y29 0.52985 0.00000 0.00000 -0.00071 -0.00106 0.52879 Z29 -2.62717 0.00000 0.00000 -0.00024 -0.00035 -2.62751 X30 12.03793 0.00000 0.00000 0.00155 0.00154 12.03947 Y30 0.36356 0.00000 0.00000 -0.00272 -0.00298 0.36059 Z30 -1.22374 0.00000 0.00000 -0.00068 -0.00078 -1.22452 X31 14.40370 0.00000 0.00000 0.00193 0.00192 14.40562 Y31 1.11206 0.00000 0.00000 -0.00447 -0.00484 1.10722 Z31 -2.33517 0.00000 0.00000 -0.00106 -0.00123 -2.33640 X32 -2.92242 0.00000 0.00000 0.00083 0.00080 -2.92162 Y32 -3.79215 -0.00000 0.00000 0.00077 0.00086 -3.79129 Z32 1.94569 -0.00000 0.00000 -0.00023 0.00004 1.94573 X33 -0.54249 -0.00000 0.00000 -0.00187 -0.00185 -0.54433 Y33 2.06911 -0.00000 0.00000 0.00173 0.00181 2.07092 Z33 2.03102 0.00000 0.00000 0.00175 0.00157 2.03259 X34 -3.14518 -0.00000 0.00000 -0.00179 -0.00178 -3.14695 Y34 0.75063 -0.00000 0.00000 0.00030 0.00052 0.75115 Z34 3.72041 0.00000 0.00000 0.00074 0.00067 3.72108 X35 -0.19267 0.00000 0.00000 0.00110 0.00105 -0.19163 Y35 -3.96119 0.00000 0.00000 0.00314 0.00283 -3.95836 Z35 -3.15327 -0.00000 0.00000 -0.00017 0.00010 -3.15316 X36 -3.33857 0.00000 0.00000 0.00150 0.00144 -3.33712 Y36 -5.02403 0.00000 0.00000 0.00179 0.00153 -5.02250 Z36 -2.62423 -0.00000 0.00000 -0.00057 -0.00020 -2.62443 X37 -0.76301 0.00000 0.00000 0.00208 0.00202 -0.76098 Y37 -6.60223 0.00000 0.00000 0.00239 0.00223 -6.60000 Z37 -1.16335 -0.00000 0.00000 -0.00093 -0.00045 -1.16380 X38 -1.85052 0.00000 0.00000 -0.00085 -0.00085 -1.85137 Y38 2.26171 0.00000 0.00000 0.00237 0.00211 2.26382 Z38 -2.57221 0.00000 0.00000 0.00148 0.00130 -2.57091 X39 -5.10444 0.00000 0.00000 0.00015 0.00012 -5.10432 Y39 -0.06810 0.00000 0.00000 0.00218 0.00177 -0.06633 Z39 -4.84679 -0.00000 0.00000 0.00036 0.00036 -4.84643 X40 -11.30704 -0.00000 0.00000 0.00029 0.00027 -11.30677 Y40 -2.19421 -0.00000 0.00000 -0.00376 -0.00362 -2.19783 Z40 1.83533 -0.00000 0.00000 -0.00140 -0.00121 1.83412 X41 -9.67387 0.00000 0.00000 0.00062 0.00059 -9.67328 Y41 -0.67507 0.00000 0.00000 0.00031 -0.00015 -0.67523 Z41 -5.96495 -0.00000 0.00000 -0.00054 -0.00047 -5.96542 X42 -6.79096 -0.00000 0.00000 -0.00350 -0.00346 -6.79442 Y42 3.81772 -0.00000 0.00000 -0.00168 -0.00138 3.81634 Z42 4.35580 0.00000 0.00000 0.00016 -0.00013 4.35568 X43 5.78914 -0.00000 0.00000 0.00015 0.00015 5.78929 Y43 -2.25542 -0.00000 0.00000 0.00411 0.00445 -2.25097 Z43 6.12124 -0.00000 0.00000 0.00039 0.00051 6.12176 X44 -5.68956 0.00000 0.00000 -0.00320 -0.00315 -5.69271 Y44 8.24959 0.00000 0.00000 0.00067 0.00047 8.25006 Z44 -2.04761 0.00000 0.00000 0.00183 0.00121 -2.04640 X45 9.67398 -0.00000 0.00000 0.00072 0.00071 9.67469 Y45 -1.99158 -0.00000 0.00000 -0.00216 -0.00199 -1.99357 Z45 4.24024 0.00000 0.00000 -0.00078 -0.00069 4.23955 X46 5.77974 0.00000 0.00000 0.00097 0.00095 5.78069 Y46 -0.07774 0.00000 0.00000 0.00224 0.00192 -0.07581 Z46 -2.60779 0.00000 0.00000 0.00033 0.00028 -2.60750 X47 13.71988 -0.00000 0.00000 0.00141 0.00141 13.72129 Y47 -0.67754 -0.00000 0.00000 -0.00475 -0.00475 -0.68230 Z47 2.33130 0.00000 0.00000 -0.00121 -0.00124 2.33006 X48 9.86927 0.00000 0.00000 0.00161 0.00160 9.87086 Y48 1.22729 0.00000 0.00000 -0.00036 -0.00085 1.22644 Z48 -4.55288 0.00000 0.00000 -0.00011 -0.00027 -4.55315 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006385 0.001800 NO RMS Displacement 0.001670 0.001200 NO Predicted change in Energy=-1.603423D-08 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 0.225554D+01 0.573302D+01 0.191233D+02 x -0.155120D+01 -0.394277D+01 -0.131517D+02 y -0.952222D+00 -0.242031D+01 -0.807328D+01 z 0.133211D+01 0.338589D+01 0.112941D+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 0.272951D+03 0.404471D+02 0.450035D+02 aniso 0.202867D+03 0.300618D+02 0.334482D+02 xx 0.388935D+03 0.576343D+02 0.641268D+02 yx 0.219682D+02 0.325535D+01 0.362206D+01 yy 0.175581D+03 0.260184D+02 0.289494D+02 zx -0.179581D+02 -0.266112D+01 -0.296089D+01 zy -0.356833D+02 -0.528772D+01 -0.588339D+01 zz 0.254336D+03 0.376887D+02 0.419343D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.92173864 -0.89541722 3.26205009 9 -2.11782779 1.18204906 7.26447695 9 -10.77708759 -0.34055158 8.19714558 8 -2.76026302 -0.31422498 -0.58216900 7 -2.54009268 4.68666414 2.02246157 7 2.74805318 -2.13091313 -0.88412632 7 -3.95762855 4.93946243 -0.07968111 7 -5.18460220 7.74580479 2.88572526 7 8.92674673 -2.81672613 -13.84488694 6 -2.09691733 0.05247984 1.96083398 6 -0.26999078 -2.12872362 2.70690834 6 -0.74313433 2.63095205 2.22659918 6 -4.44486732 -0.04471928 3.65082301 6 -1.38240402 -4.70082581 1.99025971 6 2.28430585 -1.80440473 1.49318911 6 -4.35551893 0.51044149 6.22188030 6 -6.79814979 -0.71696178 2.66994899 6 5.24730790 -1.66566001 -1.46080190 6 -6.43943278 0.43363580 7.79875699 6 -8.95008929 -0.82821967 4.17671161 6 -3.31920434 6.35169609 3.77506998 6 6.70861849 -0.96347584 0.55280640 6 -8.72938046 -0.24650993 6.72027310 6 6.07919912 -1.92823099 -4.10743890 6 -5.50945306 6.80127498 0.52949203 6 8.64183726 -1.90826739 -4.76353232 6 4.26114109 -2.20006662 -6.01008324 6 9.38203754 -2.13227219 -7.26533979 6 4.98557894 -2.42828911 -8.51811837 6 7.55041780 -2.39114083 -9.15506158 6 8.31172686 -2.62756285 -11.75446682 1 -0.02311541 -2.01237801 4.75988035 1 0.63793690 2.79372443 0.69907773 1 0.21167824 2.81126680 4.04338786 1 -1.58092073 -4.81337791 -0.05749578 1 -3.23352663 -4.95955024 2.86716920 1 -0.13105123 -6.21430311 2.62494038 1 -3.48208136 1.26015591 -1.20129891 1 -6.90745991 -1.17489995 0.67674248 1 -6.28209717 0.89040455 9.78645136 1 -10.77634168 -1.35183719 3.41514005 1 -2.47288002 6.46841250 5.63112628 1 8.68915641 -0.47521690 0.58597410 1 -6.91177462 7.49931953 -0.77915576 1 10.07704242 -1.74415874 -3.30803597 1 2.28183856 -2.22495871 -5.48222059 1 11.36717426 -2.12177764 -7.77268207 1 3.57940896 -2.63379820 -9.99441548 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.225554D+01 0.573302D+01 0.191233D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.225554D+01 0.573302D+01 0.191233D+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 0.272951D+03 0.404471D+02 0.450035D+02 aniso 0.202867D+03 0.300618D+02 0.334482D+02 xx 0.304133D+03 0.450678D+02 0.501447D+02 yx -0.121740D+02 -0.180400D+01 -0.200722D+01 yy 0.165619D+03 0.245423D+02 0.273069D+02 zx -0.596217D+02 -0.883502D+01 -0.983028D+01 zy 0.294937D+02 0.437052D+01 0.486286D+01 zz 0.349100D+03 0.517312D+02 0.575588D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\28-Jul-2023\0\\# m062x/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=161 9000)\\gaussian input\\0,1\S,0.729348,-1.624898,2.610618\F,-3.545403,- 0.862911,1.763687\F,-6.957472,-0.950289,-1.436352\O,-0.784109,0.249032 ,-1.256688\N,-2.133202,1.995714,0.754672\N,1.549383,-1.069206,0.247735 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