Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_opt_IR_opt_IR.com Output=Isavuconazole_GALJUC_2113413_opt_IR_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98077.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= 98079. 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 10-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000) ---------------------------------------------------------------------- 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=-5,75=-5,124=31,140=1,174=1000000,175=1703000,176=1261000/1,2,3; 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 -3.01284 7.92434 6.66013 F -2.04735 10.79458 2.83674 F 2.37656 9.52383 -0.06462 O 1.08105 8.39502 4.42887 N 1.11828 11.14897 5.10326 N 2.11915 10.85432 5.977 N 2.77979 12.46312 4.5126 N -0.51258 7.35522 6.48332 N 3.78899 4.32001 12.03212 C 3.08469 11.67057 5.58085 C 1.53875 12.10107 4.23676 C -0.11758 10.39573 5.12293 C -0.0685 9.16584 4.16305 C -1.36487 8.29386 4.34739 C -1.3419 7.0653 3.41809 C -1.49607 7.84518 5.78078 C -2.21898 7.2479 8.04032 C -0.89224 7.01636 7.77154 C 2.9999 4.78137 11.31237 C 0.10639 6.45157 8.69445 C -0.13438 6.37805 10.07739 C 0.80751 5.8304 10.93699 C 2.02506 5.34697 10.42779 C 2.2801 5.42527 9.04896 C 1.32964 5.97171 8.19631 C 0.04585 9.65648 2.72028 C 1.17254 9.34927 1.95181 C 1.2802 9.83549 0.65452 C 0.30089 10.63199 0.07338 C -0.82803 10.94691 0.82919 C -0.93251 10.45754 2.12332 H 4.04124 11.70079 6.08378 H 0.91454 12.4856 3.44268 H 0.96841 8.01156 5.3184 H -2.22818 8.91615 4.09964 H -2.76564 7.04089 8.9482 H -1.05798 6.76954 10.49073 H 0.61419 5.7809 12.00303 H 3.22062 5.0557 8.65508 H 1.52512 6.02621 7.13198 H 1.96184 8.74315 2.37506 H 0.42697 10.99245 -0.94075 H -1.62651 11.56383 0.43316 H -0.94617 11.05234 4.85296 H -0.25505 10.05668 6.14996 H -0.44496 6.47376 3.61134 H -2.22307 6.44014 3.5853 H -1.33225 7.37911 2.37152 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 -3.012837 7.924342 6.660126 2 9 0 -2.047353 10.794583 2.836743 3 9 0 2.376558 9.523827 -0.064615 4 8 0 1.081048 8.395019 4.428874 5 7 0 1.118275 11.148974 5.103257 6 7 0 2.119151 10.854317 5.977000 7 7 0 2.779791 12.463120 4.512595 8 7 0 -0.512581 7.355218 6.483315 9 7 0 3.788990 4.320005 12.032120 10 6 0 3.084692 11.670571 5.580854 11 6 0 1.538749 12.101065 4.236760 12 6 0 -0.117580 10.395733 5.122930 13 6 0 -0.068499 9.165837 4.163054 14 6 0 -1.364869 8.293857 4.347393 15 6 0 -1.341895 7.065299 3.418088 16 6 0 -1.496071 7.845179 5.780782 17 6 0 -2.218982 7.247900 8.040323 18 6 0 -0.892237 7.016360 7.771538 19 6 0 2.999902 4.781365 11.312372 20 6 0 0.106390 6.451573 8.694448 21 6 0 -0.134377 6.378050 10.077389 22 6 0 0.807506 5.830396 10.936992 23 6 0 2.025055 5.346969 10.427789 24 6 0 2.280104 5.425265 9.048957 25 6 0 1.329640 5.971712 8.196306 26 6 0 0.045847 9.656483 2.720279 27 6 0 1.172538 9.349271 1.951805 28 6 0 1.280196 9.835486 0.654520 29 6 0 0.300893 10.631988 0.073379 30 6 0 -0.828028 10.946910 0.829185 31 6 0 -0.932512 10.457541 2.123324 32 1 0 4.041245 11.700795 6.083780 33 1 0 0.914539 12.485600 3.442685 34 1 0 0.968412 8.011565 5.318401 35 1 0 -2.228177 8.916148 4.099643 36 1 0 -2.765642 7.040889 8.948202 37 1 0 -1.057984 6.769540 10.490728 38 1 0 0.614187 5.780902 12.003030 39 1 0 3.220620 5.055699 8.655084 40 1 0 1.525118 6.026214 7.131978 41 1 0 1.961838 8.743145 2.375063 42 1 0 0.426968 10.992445 -0.940754 43 1 0 -1.626505 11.563833 0.433157 44 1 0 -0.946165 11.052336 4.852964 45 1 0 -0.255053 10.056683 6.149957 46 1 0 -0.444958 6.473758 3.611344 47 1 0 -2.223069 6.440138 3.585296 48 1 0 -1.332245 7.379108 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877366 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467008 3.909460 5.561590 2.835568 0.000000 6 N 5.948842 5.217714 6.191734 3.085855 1.360883 7 N 7.665959 5.375297 5.454621 4.409329 2.199204 8 N 2.570300 5.242351 7.478327 2.800280 4.353945 9 N 9.386928 12.670360 13.244083 9.041462 10.088443 10 C 7.237328 5.885184 6.081224 4.008851 2.089727 11 C 6.635861 4.065350 5.083887 3.739141 1.354287 12 C 4.105272 3.018237 5.821646 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409354 2.495044 14 C 2.863752 3.000246 5.914129 2.449364 3.858630 15 C 3.747107 3.839686 5.656896 2.942872 5.056544 16 C 1.755019 4.203601 7.209978 2.961675 4.267190 17 C 1.729949 6.299656 9.591082 5.024803 5.914560 18 C 2.560588 6.321508 8.853118 4.119218 5.314168 19 C 8.226465 11.552916 12.341610 8.007686 9.090659 20 C 4.004634 7.603490 9.555815 4.787699 5.998845 21 C 4.728027 8.694377 10.911506 6.119734 7.005201 22 C 6.105015 9.920051 11.710624 7.000551 7.900400 23 C 6.798418 10.192398 11.298683 6.794758 7.926926 24 C 6.321956 9.281598 9.993233 5.621596 7.048350 25 C 5.002971 7.961726 9.052976 4.486397 6.034540 26 C 5.279986 2.385440 3.633930 2.362674 3.009355 27 C 6.458798 3.638645 2.355012 2.656095 3.629535 28 C 7.625609 4.093232 1.347700 4.044793 4.641415 29 C 7.854769 3.629997 2.357000 4.958126 5.122017 30 C 6.921646 2.353773 3.618482 4.807752 4.700704 31 C 5.597090 1.365809 4.075395 3.691068 3.682907 32 H 8.022085 6.959561 6.731503 4.735994 3.132042 33 H 6.825048 3.464031 4.817754 4.211074 2.141396 34 H 4.202163 4.795691 5.765993 0.975183 3.148346 35 H 2.855774 2.270712 6.238101 3.366146 4.146263 36 H 2.465134 7.208057 10.669493 6.087283 6.837015 37 H 4.452924 8.704212 11.436671 6.630514 7.276015 38 H 6.804136 10.781540 12.757096 8.026170 8.756550 39 H 7.145975 9.723138 9.834112 5.795660 7.359574 40 H 4.941515 7.344994 8.046689 3.621492 5.524844 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889257 4.520055 2.593330 6.000612 6.085431 43 H 7.344587 2.558532 4.520389 5.773905 5.432841 44 H 4.161888 2.311752 6.128573 3.369092 2.081802 45 H 3.523141 3.838518 6.769802 2.740150 2.043211 46 H 4.241847 4.673030 5.547661 2.586174 5.150451 47 H 3.504451 4.421809 6.632312 3.930696 5.970086 48 H 4.638298 3.520409 4.928468 3.329980 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407501 6.388592 0.000000 9 N 9.063668 11.129783 7.648874 0.000000 10 C 1.324942 1.364652 5.690086 9.805391 0.000000 11 C 2.218036 1.321875 5.637200 11.241713 2.093288 12 C 2.437765 3.611282 3.354311 9.995632 3.476989 13 C 3.305628 4.371157 2.976434 10.014215 4.269246 14 C 4.620603 5.881178 2.483868 10.070193 5.720334 15 C 5.734416 6.879151 3.188641 10.395392 6.743942 16 C 4.707785 6.420021 1.304173 8.912797 5.971347 17 C 6.006908 8.039348 2.312487 7.784776 7.330618 18 C 5.197955 7.332918 1.385093 6.880173 6.502057 19 C 8.131584 10.261324 6.502465 1.163422 8.962067 20 C 5.551566 7.795747 2.467551 5.407881 6.767769 21 C 6.475225 8.745707 3.743696 4.842451 7.654542 22 C 7.180649 9.442236 4.889064 3.517077 8.245085 23 C 7.081614 9.284328 5.102111 2.596151 8.037633 24 C 6.239986 8.388067 4.255153 3.521022 7.188807 25 C 5.421114 7.603357 2.870924 4.846649 6.511359 26 C 4.042231 4.308603 4.446133 11.366596 4.634007 27 C 4.400390 4.340157 5.229766 11.565124 4.713254 28 C 5.483672 4.902855 6.583360 12.890476 5.558103 29 C 6.181281 5.404130 7.244739 13.964936 6.257833 30 C 5.932490 5.374268 6.705889 13.810810 6.197695 31 C 4.931622 4.848934 5.367520 12.575618 5.437268 32 H 2.102944 2.154305 6.307218 9.482744 1.081130 33 H 3.245755 2.150437 6.132122 12.194991 3.153665 34 H 3.136749 4.873065 1.995284 8.164392 4.235073 35 H 5.116662 6.150714 3.325908 10.966085 6.165015 36 H 6.872516 8.934597 3.354214 7.738020 8.185316 37 H 6.866828 9.104035 4.086544 5.645287 8.080144 38 H 8.019819 10.268812 5.849387 3.494916 9.057369 39 H 6.481461 8.498496 4.892970 3.502665 7.295608 40 H 4.999743 7.061808 2.517783 5.661065 6.057807 41 H 4.178007 4.367643 4.992677 10.777820 4.484163 42 H 7.123053 6.118634 8.320395 14.970642 7.074936 43 H 6.728116 6.071736 7.453702 14.708384 6.978936 44 H 3.270907 3.998614 4.063831 10.921825 4.142445 45 H 2.510573 4.205017 2.734111 9.157707 3.752654 46 H 5.600025 6.861758 3.004956 9.668218 6.583636 47 H 6.637778 7.884466 3.487356 10.582469 7.714403 48 H 6.081833 6.880423 4.192765 11.353958 6.944481 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789371 2.564190 1.573183 0.000000 15 C 5.858948 3.936651 2.566860 1.540614 0.000000 16 C 5.450385 2.972933 2.529653 1.507690 2.492851 17 C 7.220862 4.778695 4.830763 3.932082 4.708257 18 C 6.652712 4.362955 4.280181 3.685125 4.376884 19 C 10.284807 8.919025 8.930365 8.938666 9.294476 20 C 7.337533 5.325627 5.285012 4.945250 5.505830 21 C 8.346568 6.378771 6.538766 6.165816 6.802698 22 C 9.205928 7.449926 7.601236 7.362789 7.916996 23 C 9.175137 7.630362 7.629785 7.559560 7.963976 24 C 8.262757 6.772601 6.586339 6.604495 6.893132 25 C 7.300048 5.577817 5.331449 5.240884 5.582508 26 C 3.241057 2.519113 1.528204 2.548405 3.021092 27 C 3.595483 3.579877 2.542330 3.645706 3.699850 28 C 4.246427 4.715331 3.818012 4.796905 4.710266 29 C 4.585217 5.072366 4.360217 5.148671 5.158207 30 C 4.306422 4.386887 3.855358 4.438995 4.693973 31 C 3.643476 3.108950 2.564277 3.132881 3.653945 32 H 3.135950 4.463434 5.196652 6.621808 7.587617 33 H 1.080768 2.873332 3.536400 4.856429 5.871266 34 H 4.268400 2.627136 1.934517 2.542980 3.137535 35 H 4.934798 2.773249 2.174988 1.092670 2.162326 36 H 8.144375 5.735845 5.889620 4.969863 5.710500 37 H 8.618602 6.545754 6.838185 6.337057 7.084512 38 H 10.055557 8.316726 8.566742 8.297011 8.898155 39 H 8.484542 7.220502 6.920251 7.075915 7.230571 40 H 6.729509 5.082069 4.605579 4.609571 4.805459 41 H 3.862712 3.821753 2.738220 3.893446 3.849379 42 H 5.410337 6.117259 5.443422 6.201416 6.127875 43 H 4.977434 5.063130 4.699989 5.107097 5.406258 44 H 2.766647 1.091129 2.192066 2.835511 4.255812 45 H 3.325289 1.090247 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091680 47 H 6.828014 4.737524 3.522132 2.180269 1.093276 48 H 5.832547 4.259776 2.828259 2.177591 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758815 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472414 4.244471 0.000000 21 C 4.739990 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459263 2.430314 23 C 6.343032 5.227369 4.284055 1.432732 2.811743 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162845 3.774348 2.491677 3.730492 1.405259 26 C 3.876211 6.263672 5.776285 10.311027 6.779809 27 C 4.903553 7.279301 6.601141 10.574745 7.415967 28 C 6.160158 8.572627 7.957316 11.920207 8.801655 29 C 6.600745 9.015210 8.588246 12.954899 9.583138 30 C 5.880929 8.223013 7.978071 12.750067 9.107335 31 C 4.529794 6.853297 6.614051 11.494410 7.765743 32 H 6.754217 7.927596 7.009401 8.735049 7.060666 33 H 5.728110 7.641383 7.205275 11.208744 8.040124 34 H 2.512998 4.260461 3.235789 7.105549 3.817637 35 H 2.123483 4.279263 4.344737 9.821034 5.712842 36 H 3.505887 1.079785 2.212416 6.628442 2.942831 37 H 4.851032 2.753403 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641168 2.680514 3.412981 40 H 3.776499 4.041768 2.689430 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831011 6.973422 42 H 7.666969 10.083770 9.667139 13.976287 10.656426 43 H 6.514790 8.766258 8.664323 13.629484 9.868488 44 H 3.383652 5.123773 4.980972 9.829571 6.085383 45 H 2.562648 3.914047 3.504154 8.066861 4.427403 46 H 2.773463 4.833458 4.219205 8.604481 5.112966 47 H 2.706072 4.527666 4.430324 9.473049 5.615153 48 H 3.444870 5.739237 5.430045 10.269109 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387799 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791987 2.428446 1.404407 0.000000 25 C 2.418043 2.793556 2.419385 1.388884 0.000000 26 C 8.056530 9.095792 9.049579 7.933932 6.724027 27 C 8.749931 9.656568 9.412094 8.184992 7.101153 28 C 10.136338 11.045063 10.780463 9.535011 8.474062 29 C 10.879599 11.888231 11.752360 10.563534 9.421170 30 C 10.338516 11.446460 11.473126 10.378521 9.147819 31 C 8.974766 10.105389 10.189666 9.143801 7.881694 32 H 7.855975 8.274800 7.956541 7.160738 6.681165 33 H 9.078639 10.023364 10.049128 9.118299 8.074649 34 H 5.150969 6.029258 5.858533 4.725096 3.545959 35 H 6.823444 8.092378 8.418697 7.550270 6.173363 36 H 2.939043 4.264735 5.292383 5.299051 4.298816 37 H 1.084972 2.135696 3.395998 3.876675 3.406120 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410334 2.157938 1.084567 2.150666 40 H 3.398994 3.877041 3.402011 2.146148 1.083502 41 H 8.325480 9.117193 8.739817 7.459925 6.478224 42 H 11.958563 12.956559 12.793321 11.585419 10.464628 43 H 11.051244 12.211767 12.323796 11.277217 10.013845 44 H 7.057093 8.207278 8.512229 7.725225 6.493840 45 H 5.382530 6.473503 6.758709 6.023392 4.835885 46 H 6.474207 7.459739 7.337202 6.171947 4.941976 47 H 6.820100 7.975187 8.127809 7.152631 5.839741 48 H 7.862406 8.963501 8.961279 7.839307 6.557021 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450530 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398748 1.387514 32 H 5.608525 5.552690 6.370215 7.159434 7.203397 33 H 3.046375 3.482219 3.864023 3.894183 3.497783 34 H 3.210470 3.628373 5.017538 5.901055 5.656546 35 H 2.760784 4.045450 5.002273 5.054810 4.096377 36 H 7.316613 8.353889 9.641771 10.052965 9.215736 37 H 8.362581 9.194751 10.564947 11.193132 10.528472 38 H 10.075346 10.680456 12.069461 12.882071 12.394452 39 H 8.152810 8.219693 9.519487 10.642625 10.599180 40 H 5.901710 6.164512 7.518511 8.516789 8.335211 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409222 2.147429 1.083647 2.170201 43 H 3.415505 3.878817 3.388967 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341351 3.693093 4.797935 5.510387 5.281689 47 H 4.030026 4.760409 5.691283 6.022919 5.463816 48 H 2.684624 3.214287 3.975768 4.304628 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043901 4.167444 0.000000 34 H 4.450262 4.861947 4.851618 0.000000 35 H 2.821432 7.141198 4.800963 3.538619 0.000000 36 H 7.849384 8.732316 8.573175 5.297247 5.226279 37 H 9.144974 8.351084 9.286501 5.692264 6.842751 38 H 11.039557 9.045849 10.877624 7.055891 8.965061 39 H 9.438871 7.172331 9.364323 4.994301 8.083594 40 H 7.124831 6.295275 7.463736 2.746016 5.624411 41 H 3.373394 5.179402 4.030214 3.191448 4.534350 42 H 3.394537 7.931509 4.656369 6.953836 6.063531 43 H 2.135924 8.004479 4.045222 6.574025 4.562386 44 H 2.793725 5.177805 2.739590 3.623331 2.602757 45 H 4.102854 4.600615 3.820590 2.524056 3.065587 46 H 4.280472 7.318529 6.165949 2.697500 3.063262 47 H 4.465694 8.553278 6.812674 3.957093 2.528874 48 H 3.114183 7.831491 5.680818 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313654 4.961178 4.304434 0.000000 40 H 4.768528 4.301878 4.961564 2.477192 0.000000 41 H 8.273627 8.881355 10.163110 7.390565 5.495514 42 H 11.117509 12.276677 13.954812 11.624524 9.541404 43 H 9.708792 11.156307 13.127260 11.552078 9.245115 44 H 6.014414 7.080906 9.019211 8.232732 6.046739 45 H 4.819569 5.503844 7.300435 6.585272 4.514206 46 H 5.847159 6.912974 8.486591 6.394268 4.059108 47 H 5.423656 7.010772 8.907461 7.566583 5.176794 48 H 6.739567 8.146676 9.955343 8.099999 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501021 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531455 6.473051 6.116027 4.770346 4.395221 47 H 4.927672 6.944878 6.045173 4.950741 4.850770 48 H 3.565332 5.207897 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773161 1.774397 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): 0.2319812 0.0727030 0.0650475 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 3117.2304386159 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 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717994369 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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(RB3LYP) = -1795.48180296 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0078 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 0.12939491D+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= 4.22D+02 1.11D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 9.13D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.20D+00 8.51D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 7.15D-03 7.70D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.57D-05 2.19D-04. 128 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.85D-08 8.53D-06. 35 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.64D-11 2.74D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.50D-14 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 886 with 147 vectors. Isotropic polarizability for W= 0.000000 281.41 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 -- -88.94517 -24.73200 -24.71244 -19.15468 -14.41876 Alpha occ. eigenvalues -- -14.36889 -14.35090 -14.33759 -14.31788 -10.29093 Alpha occ. eigenvalues -- -10.28596 -10.28505 -10.28101 -10.25841 -10.24831 Alpha occ. eigenvalues -- -10.24800 -10.24520 -10.24421 -10.23439 -10.23259 Alpha occ. eigenvalues -- -10.23043 -10.22628 -10.22557 -10.22509 -10.22379 Alpha occ. eigenvalues -- -10.22154 -10.22109 -10.21742 -10.21673 -10.21031 Alpha occ. eigenvalues -- -10.19700 -8.00648 -5.97031 -5.96670 -5.96378 Alpha occ. eigenvalues -- -1.23901 -1.22466 -1.07214 -1.04177 -0.99659 Alpha occ. eigenvalues -- -0.90959 -0.90026 -0.88629 -0.88566 -0.84472 Alpha occ. eigenvalues -- -0.83268 -0.82873 -0.80836 -0.78654 -0.77679 Alpha occ. eigenvalues -- -0.76503 -0.74648 -0.74208 -0.68180 -0.67111 Alpha occ. eigenvalues -- -0.65830 -0.64182 -0.63792 -0.61975 -0.61291 Alpha occ. eigenvalues -- -0.60525 -0.59325 -0.57161 -0.56968 -0.55312 Alpha occ. eigenvalues -- -0.54255 -0.54016 -0.53246 -0.52084 -0.50674 Alpha occ. eigenvalues -- -0.49641 -0.49007 -0.48666 -0.47984 -0.47159 Alpha occ. eigenvalues -- -0.46886 -0.46490 -0.45930 -0.45064 -0.44810 Alpha occ. eigenvalues -- -0.44718 -0.44464 -0.43657 -0.43438 -0.42975 Alpha occ. eigenvalues -- -0.42023 -0.41647 -0.40901 -0.40619 -0.39390 Alpha occ. eigenvalues -- -0.39133 -0.38849 -0.38684 -0.38091 -0.37576 Alpha occ. eigenvalues -- -0.36394 -0.35929 -0.35689 -0.35434 -0.35000 Alpha occ. eigenvalues -- -0.33189 -0.32246 -0.31520 -0.30681 -0.29599 Alpha occ. eigenvalues -- -0.29032 -0.28483 -0.28117 -0.27246 -0.26840 Alpha occ. eigenvalues -- -0.25606 -0.25132 -0.24379 Alpha virt. eigenvalues -- -0.07512 -0.04818 -0.03200 -0.02736 -0.01234 Alpha virt. eigenvalues -- -0.01125 0.01117 0.02229 0.03440 0.05947 Alpha virt. eigenvalues -- 0.06109 0.06973 0.08260 0.09143 0.09489 Alpha virt. eigenvalues -- 0.10105 0.10887 0.11694 0.12231 0.12540 Alpha virt. eigenvalues -- 0.13515 0.13585 0.14221 0.14422 0.15066 Alpha virt. eigenvalues -- 0.15442 0.15721 0.15979 0.16340 0.16830 Alpha virt. eigenvalues -- 0.16981 0.17741 0.18288 0.19164 0.19845 Alpha virt. eigenvalues -- 0.20825 0.21372 0.21855 0.22277 0.23104 Alpha virt. eigenvalues -- 0.24372 0.24570 0.25185 0.25656 0.26725 Alpha virt. eigenvalues -- 0.27361 0.28392 0.28883 0.30038 0.31229 Alpha virt. eigenvalues -- 0.31506 0.32273 0.32461 0.33416 0.34675 Alpha virt. eigenvalues -- 0.35093 0.36599 0.37190 0.38598 0.39557 Alpha virt. eigenvalues -- 0.41412 0.42376 0.42531 0.45632 0.46140 Alpha virt. eigenvalues -- 0.47260 0.47893 0.48398 0.49136 0.49760 Alpha virt. eigenvalues -- 0.50349 0.51127 0.51531 0.51879 0.52145 Alpha virt. eigenvalues -- 0.53042 0.53243 0.53521 0.54239 0.54524 Alpha virt. eigenvalues -- 0.54924 0.55475 0.56072 0.56233 0.56699 Alpha virt. eigenvalues -- 0.56772 0.57362 0.57940 0.58026 0.58462 Alpha virt. eigenvalues -- 0.59243 0.59284 0.59545 0.60467 0.60889 Alpha virt. eigenvalues -- 0.61888 0.62172 0.63407 0.63705 0.64126 Alpha virt. eigenvalues -- 0.64389 0.65354 0.66655 0.66787 0.66942 Alpha virt. eigenvalues -- 0.68174 0.69180 0.69725 0.70313 0.71744 Alpha virt. eigenvalues -- 0.71797 0.72013 0.72689 0.73800 0.74858 Alpha virt. eigenvalues -- 0.75290 0.75686 0.76456 0.76805 0.77189 Alpha virt. eigenvalues -- 0.77686 0.78131 0.78922 0.79640 0.79819 Alpha virt. eigenvalues -- 0.80205 0.80384 0.81126 0.81681 0.81994 Alpha virt. eigenvalues -- 0.82620 0.83182 0.83540 0.83586 0.84347 Alpha virt. eigenvalues -- 0.85073 0.85738 0.86326 0.86595 0.87154 Alpha virt. eigenvalues -- 0.87459 0.87600 0.88291 0.89324 0.90186 Alpha virt. eigenvalues -- 0.90580 0.90888 0.92109 0.92518 0.92765 Alpha virt. eigenvalues -- 0.94112 0.94312 0.94935 0.96241 0.96659 Alpha virt. eigenvalues -- 0.98184 0.98935 0.99477 1.00128 1.00783 Alpha virt. eigenvalues -- 1.02442 1.03710 1.05155 1.06978 1.08206 Alpha virt. eigenvalues -- 1.09304 1.09531 1.10082 1.10637 1.11975 Alpha virt. eigenvalues -- 1.12295 1.13948 1.14853 1.16184 1.16338 Alpha virt. eigenvalues -- 1.17870 1.18742 1.19480 1.19765 1.21107 Alpha virt. eigenvalues -- 1.21594 1.22338 1.23462 1.25545 1.25723 Alpha virt. eigenvalues -- 1.26597 1.27711 1.28601 1.29132 1.30867 Alpha virt. eigenvalues -- 1.31975 1.32727 1.33257 1.34431 1.35001 Alpha virt. eigenvalues -- 1.35785 1.36131 1.36681 1.36944 1.37123 Alpha virt. eigenvalues -- 1.37451 1.38146 1.39270 1.39623 1.42061 Alpha virt. eigenvalues -- 1.42260 1.42748 1.43386 1.44588 1.45552 Alpha virt. eigenvalues -- 1.46026 1.47365 1.48417 1.49194 1.49825 Alpha virt. eigenvalues -- 1.50603 1.51385 1.52683 1.52996 1.54116 Alpha virt. eigenvalues -- 1.55136 1.55686 1.58598 1.58953 1.61378 Alpha virt. eigenvalues -- 1.62232 1.64600 1.66091 1.66849 1.68194 Alpha virt. eigenvalues -- 1.68713 1.71851 1.73915 1.74062 1.74597 Alpha virt. eigenvalues -- 1.75333 1.76165 1.76607 1.77767 1.78658 Alpha virt. eigenvalues -- 1.79016 1.79419 1.80827 1.81219 1.81868 Alpha virt. eigenvalues -- 1.82086 1.83131 1.83448 1.84650 1.85199 Alpha virt. eigenvalues -- 1.85517 1.86804 1.87934 1.88578 1.89415 Alpha virt. eigenvalues -- 1.90204 1.90621 1.91927 1.92114 1.92516 Alpha virt. eigenvalues -- 1.92736 1.93268 1.93914 1.94387 1.95046 Alpha virt. eigenvalues -- 1.95798 1.96109 1.96292 1.96938 1.97500 Alpha virt. eigenvalues -- 1.98899 2.00035 2.01287 2.01872 2.03478 Alpha virt. eigenvalues -- 2.03939 2.04686 2.05643 2.05806 2.06590 Alpha virt. eigenvalues -- 2.07790 2.08509 2.08778 2.09687 2.09855 Alpha virt. eigenvalues -- 2.10451 2.11927 2.13218 2.13703 2.15263 Alpha virt. eigenvalues -- 2.15842 2.17080 2.19463 2.20908 2.21144 Alpha virt. eigenvalues -- 2.21712 2.22658 2.23586 2.25019 2.25225 Alpha virt. eigenvalues -- 2.25880 2.27100 2.27659 2.28222 2.29293 Alpha virt. eigenvalues -- 2.29415 2.30754 2.31288 2.31728 2.31839 Alpha virt. eigenvalues -- 2.33816 2.34323 2.34532 2.35370 2.35618 Alpha virt. eigenvalues -- 2.37724 2.38271 2.38870 2.39436 2.39586 Alpha virt. eigenvalues -- 2.40071 2.41918 2.42693 2.43270 2.44364 Alpha virt. eigenvalues -- 2.45948 2.47063 2.47605 2.48277 2.48732 Alpha virt. eigenvalues -- 2.49379 2.50255 2.51217 2.51861 2.52569 Alpha virt. eigenvalues -- 2.54461 2.55235 2.56297 2.56548 2.57462 Alpha virt. eigenvalues -- 2.57963 2.58456 2.61115 2.61581 2.62746 Alpha virt. eigenvalues -- 2.63051 2.63162 2.64000 2.64303 2.64415 Alpha virt. eigenvalues -- 2.65453 2.67529 2.67735 2.68473 2.69060 Alpha virt. eigenvalues -- 2.70647 2.71769 2.73324 2.74136 2.74513 Alpha virt. eigenvalues -- 2.76019 2.76696 2.78495 2.79804 2.81596 Alpha virt. eigenvalues -- 2.82460 2.83146 2.83396 2.84863 2.86422 Alpha virt. eigenvalues -- 2.87901 2.89566 2.90136 2.91781 2.93321 Alpha virt. eigenvalues -- 2.94988 2.95624 3.00536 3.01867 3.03750 Alpha virt. eigenvalues -- 3.04195 3.05427 3.06911 3.07677 3.11227 Alpha virt. eigenvalues -- 3.12551 3.15886 3.17135 3.17782 3.20258 Alpha virt. eigenvalues -- 3.21246 3.23331 3.25340 3.27382 3.31833 Alpha virt. eigenvalues -- 3.34170 3.34803 3.36619 3.37845 3.43292 Alpha virt. eigenvalues -- 3.44821 3.46401 3.47493 3.48281 3.49381 Alpha virt. eigenvalues -- 3.50446 3.56131 3.57393 3.76657 3.77537 Alpha virt. eigenvalues -- 3.81411 3.92573 4.02578 4.04150 4.04453 Alpha virt. eigenvalues -- 4.07518 4.09314 4.10372 4.13119 4.13353 Alpha virt. eigenvalues -- 4.16862 4.20084 4.23109 4.24636 4.28875 Alpha virt. eigenvalues -- 4.32701 4.36285 4.37916 4.40413 4.41942 Alpha virt. eigenvalues -- 4.43749 4.45610 4.50645 4.61712 4.62479 Alpha virt. eigenvalues -- 4.65907 4.73001 4.83922 4.88657 5.26776 Alpha virt. eigenvalues -- 5.69707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.369092 -0.000072 0.000000 -0.000410 -0.000007 -0.000003 2 F -0.000072 9.105187 0.000000 0.000018 -0.000041 -0.000001 3 F 0.000000 0.000000 9.075485 0.000000 -0.000000 -0.000000 4 O -0.000410 0.000018 0.000000 8.211411 -0.003041 0.002765 5 N -0.000007 -0.000041 -0.000000 -0.003041 6.699927 0.280572 6 N -0.000003 -0.000001 -0.000000 0.002765 0.280572 6.785906 7 N -0.000000 -0.000000 0.000000 -0.000065 -0.075811 -0.060596 8 N -0.080965 -0.000000 0.000000 -0.014805 -0.000007 -0.000046 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000358 -0.108826 0.457937 11 C 0.000000 0.000023 -0.000001 0.000760 0.364573 -0.102064 12 C 0.001447 -0.006979 0.000000 -0.055813 0.263450 -0.052586 13 C 0.001088 0.001553 -0.000029 0.230846 -0.052990 -0.002605 14 C -0.056221 -0.008096 0.000000 -0.044598 0.003740 0.000012 15 C 0.000810 -0.000092 -0.000000 -0.006928 -0.000086 0.000000 16 C 0.295002 0.000266 -0.000000 -0.010321 0.000116 -0.000049 17 C 0.302988 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.075298 0.000000 0.000000 0.000466 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0.000000 -0.000025 0.000000 36 H 0.002404 -0.000001 0.000000 -0.000008 0.000000 -0.000000 37 H 0.618612 -0.005474 0.000017 -0.000161 0.000000 -0.000000 38 H -0.005474 0.588535 -0.000158 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000158 0.584310 -0.005115 0.000000 -0.000000 40 H -0.000161 0.000016 -0.005115 0.583335 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.545461 -0.000139 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000139 0.585925 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.006062 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000028 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000019 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000075 0.000059 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000168 -0.000641 0.000132 0.002979 -0.000270 2 F 0.000074 0.015397 0.000134 -0.000005 -0.000002 0.000039 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003450 -0.002600 0.013232 0.000204 0.000042 5 N 0.000000 -0.032844 -0.031192 -0.000002 0.000001 0.000000 6 N 0.000000 0.003158 0.006081 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000084 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000211 0.002815 0.004512 -0.000316 0.000139 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000231 -0.000108 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000471 0.004511 -0.000000 -0.000000 0.000001 12 C 0.000006 0.353793 0.365845 0.000479 -0.000071 0.000086 13 C -0.000143 -0.032444 -0.032768 -0.007080 0.004475 -0.008471 14 C 0.000000 0.001868 -0.010073 -0.033622 -0.029838 -0.029147 15 C 0.000001 -0.000133 0.000046 0.383950 0.376364 0.378006 16 C -0.000000 0.000237 0.006084 -0.008787 -0.003420 0.005404 17 C 0.000000 0.000001 -0.000102 -0.000006 -0.000101 0.000001 18 C -0.000000 -0.000014 0.000736 0.000038 -0.000024 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000003 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000011 0.000000 0.000000 26 C 0.006270 -0.009392 0.005323 -0.001660 0.000052 0.008604 27 C 0.000234 -0.000118 -0.000082 0.000441 0.000015 0.000456 28 C 0.003354 0.000007 0.000001 -0.000000 0.000001 -0.000099 29 C -0.033248 -0.000013 -0.000000 -0.000001 -0.000000 -0.000026 30 C 0.357993 0.000143 -0.000001 0.000004 0.000000 -0.000057 31 C -0.030887 -0.000092 0.000111 0.000038 0.000072 0.001743 32 H 0.000000 0.000006 -0.000020 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.001069 -0.000139 -0.000000 0.000000 0.000000 34 H -0.000000 0.000093 0.002781 -0.000149 -0.000044 -0.000030 35 H 0.000002 0.000971 0.000179 0.005155 -0.003124 -0.003375 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000075 0.000000 -0.000000 41 H 0.000010 -0.000028 -0.000019 0.000059 0.000002 -0.000002 42 H -0.006062 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.587401 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.589137 -0.024581 -0.000015 -0.000000 -0.000005 45 H -0.000000 -0.024581 0.563931 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000015 -0.000009 0.561379 -0.028268 -0.025866 47 H -0.000000 -0.000000 -0.000003 -0.028268 0.599912 -0.028744 48 H -0.000001 -0.000005 -0.000005 -0.025866 -0.028744 0.579792 Mulliken charges: 1 1 S 0.268665 2 F -0.304058 3 F -0.291982 4 O -0.576038 5 N -0.259408 6 N -0.272958 7 N -0.460248 8 N -0.509076 9 N -0.474789 10 C 0.218685 11 C 0.280110 12 C -0.072741 13 C 0.277476 14 C -0.123543 15 C -0.305648 16 C 0.086836 17 C -0.343387 18 C 0.272986 19 C 0.237973 20 C 0.104306 21 C -0.123871 22 C -0.086743 23 C 0.109020 24 C -0.082803 25 C -0.110313 26 C -0.007982 27 C -0.151571 28 C 0.362556 29 C -0.138310 30 C -0.134090 31 C 0.302762 32 H 0.111561 33 H 0.125086 34 H 0.336384 35 H 0.118749 36 H 0.144177 37 H 0.094686 38 H 0.117642 39 H 0.120588 40 H 0.119510 41 H 0.146831 42 H 0.115736 43 H 0.114995 44 H 0.130585 45 H 0.144002 46 H 0.135990 47 H 0.109878 48 H 0.121784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.268665 2 F -0.304058 3 F -0.291982 4 O -0.239655 5 N -0.259408 6 N -0.272958 7 N -0.460248 8 N -0.509076 9 N -0.474789 10 C 0.330246 11 C 0.405196 12 C 0.201846 13 C 0.277476 14 C -0.004794 15 C 0.062005 16 C 0.086836 17 C -0.199210 18 C 0.272986 19 C 0.237973 20 C 0.104306 21 C -0.029185 22 C 0.030898 23 C 0.109020 24 C 0.037785 25 C 0.009196 26 C -0.007982 27 C -0.004739 28 C 0.362556 29 C -0.022574 30 C -0.019095 31 C 0.302762 APT charges: 1 1 S -0.155114 2 F -0.487703 3 F -0.521864 4 O -0.683249 5 N -0.282244 6 N -0.238949 7 N -0.484395 8 N -0.571427 9 N -0.387832 10 C 0.234506 11 C 0.310069 12 C 0.251316 13 C 0.492309 14 C -0.008042 15 C -0.002310 16 C 0.389529 17 C -0.067989 18 C 0.184643 19 C 0.249243 20 C 0.199229 21 C -0.127369 22 C 0.031776 23 C -0.025713 24 C 0.054727 25 C -0.132572 26 C -0.022532 27 C -0.125244 28 C 0.555169 29 C -0.073698 30 C -0.023070 31 C 0.365753 32 H 0.051546 33 H 0.071394 34 H 0.412168 35 H 0.017279 36 H 0.090457 37 H 0.040195 38 H 0.044272 39 H 0.047775 40 H 0.068472 41 H 0.117749 42 H 0.061565 43 H 0.058714 44 H 0.015361 45 H -0.001144 46 H 0.032058 47 H -0.012844 48 H -0.011972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.155114 2 F -0.487703 3 F -0.521864 4 O -0.271081 5 N -0.282244 6 N -0.238949 7 N -0.484395 8 N -0.571427 9 N -0.387832 10 C 0.286052 11 C 0.381462 12 C 0.265533 13 C 0.492309 14 C 0.009238 15 C 0.004932 16 C 0.389529 17 C 0.022468 18 C 0.184643 19 C 0.249243 20 C 0.199229 21 C -0.087174 22 C 0.076047 23 C -0.025713 24 C 0.102502 25 C -0.064100 26 C -0.022532 27 C -0.007494 28 C 0.555169 29 C -0.012133 30 C 0.035644 31 C 0.365753 Electronic spatial extent (au): = 99925.6759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0107 Y= 0.2292 Z= -2.5262 Tot= 8.4028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.0375 YY= -196.3186 ZZ= -221.0569 XY= -65.4874 XZ= -62.7038 YZ= -8.1594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7668 YY= 8.4858 ZZ= -16.2526 XY= -65.4874 XZ= -62.7038 YZ= -8.1594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.1024 YYY= -5028.5212 ZZZ= -3713.2770 XYY= -703.9419 XXY= -1651.8751 XXZ= -1172.1383 XZZ= -744.7836 YZZ= -1564.5845 YYZ= -1197.3308 XYZ= -381.0664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4095.0217 YYYY= -91571.1983 ZZZZ= -56201.3287 XXXY= -1932.6260 XXXZ= -2479.6761 YYYX= -8597.2083 YYYZ= -26602.5163 ZZZX= -9764.3343 ZZZY= -23780.0997 XXYY= -15847.9555 XXZZ= -10395.4853 YYZZ= -21791.4108 XXYZ= -8283.3749 YYXZ= -3488.3784 ZZXY= -3972.4551 N-N= 3.117171799437D+03 E-N=-1.043542174373D+04 KE= 1.781643663388D+03 Exact polarizability: 296.165 -41.663 199.792 37.849 -83.652 348.277 Approx polarizability: 535.915 -99.625 301.266 33.895-102.702 501.855 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 --- -2.5510 0.0003 0.0007 0.0014 0.5673 3.1707 Low frequencies --- 12.7867 22.9406 25.6705 Diagonal vibrational polarizability: 51.5235895 68.8893450 54.5559142 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 -- 12.7541 22.9389 25.6678 Red. masses -- 8.0894 5.4239 5.8031 Frc consts -- 0.0008 0.0017 0.0023 IR Inten -- 0.1392 0.1206 0.1269 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.13 -0.06 0.01 0.07 0.01 0.03 -0.03 -0.03 2 9 0.01 0.08 0.05 -0.04 -0.05 -0.06 -0.00 -0.00 0.09 3 9 -0.06 0.03 -0.03 0.05 0.04 0.03 -0.04 0.15 -0.04 4 8 -0.04 -0.05 -0.05 -0.02 0.01 -0.00 0.03 -0.06 -0.06 5 7 0.07 -0.10 0.05 -0.04 -0.04 0.05 0.03 -0.05 -0.03 6 7 0.05 -0.18 0.05 -0.12 -0.05 0.14 0.11 -0.07 -0.12 7 7 0.16 -0.19 0.09 0.04 -0.11 0.15 -0.05 0.03 -0.08 8 7 -0.03 0.01 -0.02 -0.02 -0.03 -0.04 0.03 -0.06 -0.02 9 7 0.08 0.26 0.03 0.06 0.05 -0.07 -0.09 0.04 0.14 10 6 0.10 -0.23 0.07 -0.07 -0.08 0.20 0.06 -0.02 -0.15 11 6 0.14 -0.11 0.07 0.05 -0.08 0.06 -0.06 0.01 -0.01 12 6 0.03 -0.03 0.02 -0.06 -0.01 -0.02 0.05 -0.08 0.02 13 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.03 -0.05 -0.02 14 6 -0.04 0.02 -0.02 -0.02 -0.03 -0.03 0.03 -0.06 -0.02 15 6 -0.09 0.04 -0.05 0.01 -0.04 -0.02 0.04 -0.05 -0.03 16 6 -0.04 -0.02 -0.03 -0.02 -0.02 -0.03 0.03 -0.06 -0.03 17 6 -0.05 -0.12 -0.06 0.02 0.09 0.01 0.02 -0.02 -0.02 18 6 -0.04 -0.04 -0.04 0.00 0.03 -0.02 0.02 -0.03 -0.01 19 6 0.05 0.20 0.02 0.05 0.04 -0.06 -0.06 0.02 0.11 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.00 -0.01 0.01 21 6 -0.05 -0.05 -0.03 0.10 0.19 -0.00 0.04 0.15 0.03 22 6 -0.03 0.01 -0.02 0.11 0.20 -0.01 0.02 0.17 0.06 23 6 0.03 0.13 0.00 0.03 0.03 -0.05 -0.04 0.01 0.07 24 6 0.06 0.19 0.01 -0.06 -0.13 -0.07 -0.07 -0.16 0.06 25 6 0.04 0.13 -0.00 -0.07 -0.13 -0.06 -0.05 -0.17 0.03 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 27 6 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.01 0.05 -0.03 28 6 -0.04 0.04 -0.01 0.03 0.02 0.01 -0.03 0.11 -0.01 29 6 -0.02 0.09 0.02 0.02 -0.00 -0.01 -0.05 0.14 0.04 30 6 -0.01 0.10 0.05 -0.00 -0.03 -0.03 -0.04 0.09 0.08 31 6 -0.01 0.07 0.03 -0.02 -0.03 -0.04 -0.01 0.03 0.05 32 1 0.10 -0.30 0.08 -0.11 -0.10 0.27 0.10 -0.03 -0.22 33 1 0.17 -0.06 0.07 0.13 -0.08 -0.00 -0.13 0.04 0.06 34 1 -0.03 -0.04 -0.04 -0.03 -0.01 -0.01 0.06 -0.07 -0.06 35 1 -0.03 0.05 0.01 -0.03 -0.05 -0.04 0.03 -0.06 -0.02 36 1 -0.06 -0.16 -0.08 0.04 0.14 0.04 0.02 -0.01 -0.02 37 1 -0.10 -0.14 -0.05 0.16 0.32 0.02 0.08 0.28 0.01 38 1 -0.06 -0.03 -0.03 0.18 0.33 0.01 0.04 0.30 0.07 39 1 0.10 0.28 0.03 -0.12 -0.26 -0.10 -0.12 -0.28 0.07 40 1 0.06 0.17 0.00 -0.13 -0.26 -0.08 -0.08 -0.29 0.01 41 1 -0.05 -0.02 -0.05 0.01 0.03 0.02 -0.00 0.03 -0.07 42 1 -0.02 0.11 0.03 0.03 0.00 -0.01 -0.06 0.19 0.06 43 1 0.01 0.13 0.07 -0.01 -0.04 -0.05 -0.04 0.11 0.12 44 1 0.07 0.01 0.03 -0.03 0.00 -0.07 0.02 -0.09 0.09 45 1 0.00 -0.05 0.01 -0.13 -0.01 -0.03 0.12 -0.11 0.02 46 1 -0.10 0.01 -0.08 0.01 -0.02 -0.01 0.04 -0.06 -0.03 47 1 -0.10 0.06 -0.06 0.02 -0.05 -0.03 0.04 -0.05 -0.05 48 1 -0.10 0.07 -0.05 0.02 -0.04 -0.03 0.06 -0.04 -0.03 4 5 6 A A A Frequencies -- 33.4020 35.4527 45.8609 Red. masses -- 7.8691 8.5052 6.8997 Frc consts -- 0.0052 0.0063 0.0085 IR Inten -- 1.2660 0.8166 0.0474 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.01 0.05 0.03 0.10 0.05 0.05 0.22 0.01 2 9 0.03 -0.00 -0.03 -0.13 -0.20 -0.08 0.06 0.01 0.07 3 9 0.18 0.03 0.19 0.12 0.31 0.08 -0.05 -0.03 -0.06 4 8 -0.08 -0.10 0.06 -0.02 -0.02 -0.04 0.03 -0.09 -0.04 5 7 -0.02 -0.02 -0.04 -0.01 -0.04 -0.06 -0.02 -0.08 0.04 6 7 0.06 -0.03 -0.14 -0.03 -0.07 -0.04 0.03 -0.10 -0.02 7 7 -0.09 0.04 -0.13 0.07 -0.17 -0.10 -0.13 0.10 0.13 8 7 -0.09 -0.02 0.01 0.01 0.00 0.02 -0.04 -0.14 -0.06 9 7 0.15 0.13 -0.14 -0.04 -0.10 0.02 0.05 0.12 -0.02 10 6 0.01 0.00 -0.19 0.02 -0.14 -0.07 -0.04 0.00 0.03 11 6 -0.11 0.02 -0.04 0.05 -0.11 -0.10 -0.12 0.04 0.13 12 6 -0.01 -0.04 0.03 -0.03 -0.01 -0.06 0.01 -0.13 0.03 13 6 -0.04 -0.05 0.04 -0.03 -0.03 -0.04 0.03 -0.09 -0.02 14 6 -0.09 0.02 0.03 -0.01 -0.05 0.00 0.03 -0.10 -0.06 15 6 -0.16 0.03 0.02 0.01 -0.08 0.04 0.09 -0.12 -0.04 16 6 -0.09 0.00 0.03 0.01 0.00 0.02 -0.00 -0.06 -0.05 17 6 -0.07 -0.02 0.04 0.04 0.12 0.06 0.02 0.21 0.02 18 6 -0.08 -0.03 0.01 0.02 0.06 0.04 -0.02 0.00 -0.02 19 6 0.10 0.08 -0.11 -0.02 -0.06 0.02 0.02 0.07 -0.02 20 6 -0.05 -0.03 -0.02 0.02 0.05 0.04 -0.04 -0.03 -0.02 21 6 0.01 -0.00 -0.00 -0.04 -0.08 0.03 -0.07 -0.12 -0.03 22 6 0.06 0.03 -0.03 -0.05 -0.12 0.02 -0.06 -0.10 -0.03 23 6 0.04 0.03 -0.08 -0.00 -0.01 0.03 -0.01 0.02 -0.02 24 6 -0.03 -0.02 -0.09 0.05 0.12 0.05 0.02 0.09 -0.01 25 6 -0.07 -0.05 -0.06 0.06 0.15 0.06 0.00 0.06 -0.01 26 6 0.01 -0.04 0.05 -0.04 -0.03 -0.04 0.02 -0.04 -0.00 27 6 0.05 -0.04 0.10 0.02 0.10 0.01 -0.00 -0.05 -0.04 28 6 0.14 0.01 0.13 0.05 0.17 0.03 -0.02 -0.02 -0.03 29 6 0.18 0.05 0.10 0.00 0.10 0.02 -0.01 0.03 0.02 30 6 0.14 0.04 0.04 -0.06 -0.03 -0.03 0.02 0.04 0.05 31 6 0.06 -0.01 0.02 -0.08 -0.09 -0.05 0.03 0.01 0.04 32 1 0.06 -0.00 -0.27 0.01 -0.17 -0.06 -0.02 0.01 -0.00 33 1 -0.19 0.04 0.03 0.08 -0.11 -0.12 -0.17 0.08 0.20 34 1 -0.12 -0.10 0.05 0.00 0.01 -0.02 0.02 -0.13 -0.06 35 1 -0.06 0.06 0.05 -0.03 -0.08 -0.01 0.03 -0.12 -0.10 36 1 -0.06 -0.02 0.04 0.05 0.19 0.08 0.03 0.37 0.07 37 1 0.03 0.00 0.03 -0.08 -0.18 0.02 -0.11 -0.22 -0.03 38 1 0.11 0.06 -0.02 -0.10 -0.22 0.01 -0.08 -0.16 -0.04 39 1 -0.05 -0.02 -0.13 0.09 0.20 0.06 0.05 0.17 -0.01 40 1 -0.12 -0.08 -0.07 0.11 0.25 0.07 0.03 0.12 -0.00 41 1 0.02 -0.06 0.13 0.06 0.16 0.02 -0.01 -0.08 -0.07 42 1 0.25 0.08 0.12 0.02 0.16 0.04 -0.02 0.06 0.03 43 1 0.18 0.06 0.02 -0.10 -0.09 -0.04 0.03 0.08 0.09 44 1 -0.02 -0.05 0.06 -0.01 0.00 -0.10 -0.02 -0.15 0.09 45 1 0.04 -0.03 0.04 -0.06 0.02 -0.06 0.05 -0.18 0.02 46 1 -0.18 -0.01 -0.01 0.01 -0.06 0.07 0.07 -0.12 0.03 47 1 -0.18 0.06 0.02 0.01 -0.08 0.06 0.07 -0.11 -0.08 48 1 -0.16 0.05 0.02 0.01 -0.11 0.03 0.15 -0.14 -0.04 7 8 9 A A A Frequencies -- 62.8787 68.8474 79.4842 Red. masses -- 7.9427 5.2929 5.7790 Frc consts -- 0.0185 0.0148 0.0215 IR Inten -- 2.3925 0.0652 0.2933 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.10 0.03 -0.01 -0.03 -0.00 -0.06 -0.03 -0.09 2 9 -0.01 -0.01 0.03 0.06 0.08 0.06 0.02 -0.04 0.10 3 9 -0.02 0.04 -0.01 -0.03 -0.05 -0.02 -0.04 0.02 -0.01 4 8 0.03 0.05 0.03 -0.01 -0.06 -0.02 0.09 0.05 0.08 5 7 0.03 0.05 -0.04 -0.04 -0.04 -0.04 0.01 0.02 0.04 6 7 -0.05 0.21 0.11 -0.11 0.15 0.10 0.04 0.04 0.02 7 7 0.10 -0.09 -0.16 -0.03 -0.08 -0.11 0.04 -0.07 -0.09 8 7 -0.01 -0.10 -0.01 -0.00 -0.01 -0.01 -0.03 0.05 0.05 9 7 0.10 0.30 0.10 -0.04 -0.12 -0.02 0.09 -0.03 -0.23 10 6 -0.01 0.12 0.03 -0.10 0.11 0.06 0.05 -0.02 -0.05 11 6 0.12 -0.13 -0.19 0.01 -0.17 -0.16 0.02 -0.04 -0.03 12 6 0.03 0.05 -0.00 -0.02 -0.07 -0.01 0.02 -0.00 0.06 13 6 0.02 0.03 0.02 -0.02 -0.07 -0.02 0.06 0.01 0.06 14 6 0.03 0.03 0.02 -0.02 -0.07 -0.02 0.09 -0.06 -0.01 15 6 0.03 0.03 0.02 -0.01 -0.08 -0.01 0.27 -0.11 0.06 16 6 0.02 0.01 0.02 -0.02 -0.05 -0.02 -0.01 -0.00 -0.01 17 6 -0.02 -0.03 -0.01 0.02 0.03 0.02 -0.10 0.03 -0.03 18 6 -0.04 -0.13 -0.03 0.02 0.03 0.01 -0.09 0.06 0.04 19 6 0.04 0.11 0.05 -0.01 -0.04 -0.01 0.01 0.01 -0.12 20 6 -0.07 -0.20 -0.03 0.03 0.07 0.01 -0.09 0.06 0.04 21 6 -0.08 -0.19 -0.03 0.03 0.06 0.01 -0.05 0.05 0.04 22 6 -0.06 -0.12 -0.01 0.02 0.04 0.01 -0.02 0.04 0.00 23 6 -0.03 -0.08 0.01 0.02 0.03 0.01 -0.04 0.04 -0.05 24 6 -0.05 -0.15 -0.00 0.03 0.07 0.01 -0.09 0.05 -0.05 25 6 -0.07 -0.21 -0.02 0.04 0.09 0.01 -0.11 0.06 -0.01 26 6 0.00 0.01 0.01 -0.01 -0.05 -0.01 0.04 0.01 0.06 27 6 -0.00 0.02 0.00 -0.04 -0.09 -0.03 0.03 0.03 0.04 28 6 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.02 0.00 0.02 29 6 -0.04 0.01 0.01 0.09 0.15 0.07 -0.07 -0.05 0.03 30 6 -0.03 -0.00 0.02 0.11 0.18 0.09 -0.06 -0.06 0.06 31 6 -0.02 0.00 0.02 0.05 0.06 0.04 0.00 -0.03 0.07 32 1 -0.05 0.21 0.11 -0.15 0.24 0.14 0.06 -0.02 -0.09 33 1 0.19 -0.28 -0.32 0.07 -0.33 -0.29 0.01 -0.07 -0.03 34 1 0.00 -0.01 0.00 -0.03 -0.09 -0.03 0.09 0.07 0.08 35 1 0.02 0.02 0.03 -0.01 -0.07 -0.04 0.07 -0.13 -0.12 36 1 -0.03 -0.02 -0.01 0.03 0.06 0.03 -0.14 0.03 -0.05 37 1 -0.09 -0.20 -0.04 0.03 0.05 0.01 -0.04 0.05 0.07 38 1 -0.06 -0.09 -0.01 0.02 0.02 0.01 0.02 0.03 0.01 39 1 -0.04 -0.13 0.01 0.04 0.07 0.01 -0.10 0.04 -0.09 40 1 -0.07 -0.23 -0.02 0.05 0.10 0.02 -0.15 0.06 -0.02 41 1 0.01 0.04 -0.00 -0.09 -0.18 -0.07 0.06 0.06 0.03 42 1 -0.05 0.01 0.01 0.13 0.24 0.11 -0.12 -0.08 0.02 43 1 -0.04 -0.01 0.02 0.16 0.29 0.14 -0.09 -0.10 0.07 44 1 0.01 0.03 0.01 -0.05 -0.10 0.03 0.01 -0.02 0.08 45 1 0.05 0.06 0.01 0.04 -0.08 -0.01 0.05 -0.01 0.06 46 1 0.03 0.03 0.01 -0.02 -0.08 0.01 0.27 -0.05 0.21 47 1 0.03 0.02 0.02 -0.01 -0.07 -0.02 0.28 -0.14 -0.01 48 1 0.02 0.03 0.02 0.02 -0.09 -0.01 0.39 -0.17 0.04 10 11 12 A A A Frequencies -- 86.3481 107.7650 140.3268 Red. masses -- 6.2915 5.6550 5.8858 Frc consts -- 0.0276 0.0387 0.0683 IR Inten -- 0.1162 0.0724 2.7668 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 -0.00 -0.02 -0.04 0.02 0.06 0.00 -0.05 2 9 -0.00 -0.12 0.03 -0.01 0.00 -0.09 0.03 0.06 -0.01 3 9 0.01 0.11 -0.05 -0.01 -0.02 -0.09 0.02 0.02 -0.02 4 8 0.00 -0.17 -0.08 0.01 0.04 -0.05 0.01 0.00 -0.03 5 7 0.17 -0.08 -0.06 -0.01 0.01 -0.08 -0.05 0.01 0.04 6 7 0.11 0.09 0.05 -0.04 -0.07 -0.07 -0.04 0.01 0.03 7 7 0.02 0.19 0.12 0.02 0.06 0.10 -0.04 -0.05 -0.04 8 7 -0.03 0.04 0.04 0.03 0.11 0.11 0.05 -0.08 -0.00 9 7 0.03 -0.02 -0.09 0.16 0.07 -0.07 0.25 -0.07 -0.24 10 6 0.03 0.24 0.16 -0.02 -0.04 0.04 -0.03 -0.03 -0.02 11 6 0.11 -0.01 -0.01 0.02 0.08 0.02 -0.05 -0.03 0.00 12 6 0.16 -0.09 -0.03 -0.03 0.05 -0.13 -0.03 -0.02 0.03 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.03 0.04 0.01 0.01 -0.02 15 6 -0.17 0.02 0.02 0.06 -0.12 0.16 -0.13 0.14 -0.18 16 6 -0.02 0.03 0.02 0.03 0.06 0.07 0.06 -0.08 -0.03 17 6 -0.05 -0.02 0.00 -0.04 -0.03 0.04 0.02 0.05 -0.01 18 6 -0.04 0.02 0.03 -0.01 0.04 0.08 0.02 -0.01 0.02 19 6 -0.00 0.00 -0.04 0.04 -0.01 0.01 0.01 -0.02 0.06 20 6 -0.04 0.03 0.02 -0.04 -0.01 0.09 -0.03 0.00 0.09 21 6 -0.02 0.02 0.03 -0.03 -0.05 0.09 -0.06 0.01 0.09 22 6 -0.01 0.02 0.01 -0.03 -0.08 0.07 -0.09 0.01 0.13 23 6 -0.02 0.02 -0.01 -0.04 -0.08 0.05 -0.07 0.00 0.17 24 6 -0.04 0.02 -0.01 -0.07 -0.09 0.04 -0.05 -0.01 0.17 25 6 -0.05 0.03 0.01 -0.07 -0.06 0.06 -0.02 -0.01 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.03 -0.01 -0.05 -0.04 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.01 0.03 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.02 -0.02 0.09 0.16 -0.02 -0.02 -0.04 -0.05 30 6 -0.06 -0.08 0.00 0.09 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.03 0.39 0.26 -0.04 -0.09 0.07 -0.02 -0.03 -0.04 33 1 0.13 -0.10 -0.08 0.05 0.15 0.03 -0.06 -0.04 0.00 34 1 0.00 -0.15 -0.07 0.08 0.14 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.09 0.06 -0.00 -0.08 -0.02 0.02 0.08 0.11 36 1 -0.06 -0.04 -0.01 -0.06 -0.09 0.01 0.00 0.11 -0.01 37 1 -0.02 0.02 0.04 -0.02 -0.03 0.10 -0.07 0.02 0.07 38 1 0.00 0.01 0.02 -0.02 -0.08 0.07 -0.12 0.03 0.13 39 1 -0.04 0.02 -0.02 -0.08 -0.10 0.02 -0.04 -0.02 0.20 40 1 -0.06 0.03 0.00 -0.08 -0.05 0.06 0.01 -0.03 0.14 41 1 0.06 0.01 -0.07 -0.08 -0.13 -0.13 0.03 0.06 -0.00 42 1 -0.08 0.00 -0.01 0.14 0.24 0.02 -0.04 -0.08 -0.06 43 1 -0.09 -0.11 0.02 0.13 0.24 0.01 -0.02 -0.05 -0.05 44 1 0.16 -0.07 0.03 0.01 0.06 -0.20 -0.05 -0.04 0.04 45 1 0.22 -0.09 -0.02 -0.10 0.09 -0.12 -0.02 -0.06 0.02 46 1 -0.22 -0.06 -0.03 0.06 -0.09 0.25 -0.09 0.12 -0.41 47 1 -0.22 0.10 0.05 0.06 -0.11 0.19 -0.10 0.11 -0.13 48 1 -0.19 0.03 0.02 0.10 -0.22 0.13 -0.30 0.28 -0.14 13 14 15 A A A Frequencies -- 154.7927 161.3232 177.2332 Red. masses -- 8.8775 7.7387 7.7464 Frc consts -- 0.1253 0.1187 0.1434 IR Inten -- 5.4548 0.4373 1.2366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.08 -0.00 -0.02 0.06 0.08 0.02 -0.04 -0.03 2 9 0.17 0.28 0.08 0.10 0.27 -0.00 -0.17 0.13 -0.09 3 9 0.11 0.17 0.04 0.09 0.14 0.04 0.02 -0.11 0.27 4 8 -0.01 -0.07 -0.07 -0.02 0.01 -0.05 -0.08 -0.01 -0.08 5 7 -0.05 -0.06 0.04 0.02 -0.02 -0.05 0.14 -0.09 -0.09 6 7 -0.04 -0.01 0.04 -0.00 -0.01 -0.02 0.13 -0.01 -0.04 7 7 -0.08 -0.06 -0.03 0.01 0.02 0.02 0.05 0.10 0.05 8 7 0.04 0.20 0.05 -0.07 -0.15 -0.01 0.01 -0.04 -0.06 9 7 0.03 0.19 0.10 -0.02 -0.19 -0.06 0.08 0.05 -0.05 10 6 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.07 0.11 0.04 11 6 -0.08 -0.09 -0.00 0.03 0.01 -0.02 0.10 -0.02 -0.04 12 6 -0.02 -0.10 0.04 0.00 0.01 -0.04 0.07 -0.00 0.01 13 6 -0.00 -0.04 -0.03 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 -0.07 -0.05 15 6 -0.04 -0.07 0.06 0.08 -0.12 0.14 0.17 -0.06 -0.07 16 6 -0.00 0.05 0.01 -0.04 0.01 0.04 -0.01 -0.08 -0.06 17 6 0.05 0.10 0.04 -0.07 -0.17 -0.01 0.07 0.09 0.00 18 6 0.07 0.19 0.05 -0.08 -0.21 -0.03 0.06 0.05 -0.03 19 6 -0.01 -0.06 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.03 20 6 0.05 0.11 0.02 -0.05 -0.14 -0.01 0.04 0.05 -0.01 21 6 0.03 0.00 0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.02 22 6 -0.02 -0.15 -0.03 0.05 0.13 0.05 -0.06 -0.03 0.01 23 6 -0.04 -0.18 -0.06 0.07 0.17 0.07 -0.06 -0.06 0.04 24 6 -0.04 -0.13 -0.06 0.06 0.12 0.06 -0.02 -0.05 0.05 25 6 0.00 0.02 -0.02 -0.00 -0.05 0.03 0.04 0.01 0.02 26 6 0.01 0.01 -0.02 -0.04 0.00 -0.05 -0.17 0.06 0.03 27 6 0.02 0.01 -0.03 -0.04 -0.01 -0.05 -0.15 0.01 0.10 28 6 0.01 -0.00 -0.03 -0.00 -0.00 -0.04 -0.05 -0.03 0.11 29 6 -0.08 -0.17 -0.11 -0.05 -0.10 -0.11 0.00 -0.02 0.03 30 6 -0.06 -0.13 -0.09 -0.04 -0.07 -0.11 -0.04 0.02 -0.04 31 6 0.03 0.04 -0.02 -0.00 0.05 -0.06 -0.14 0.07 -0.02 32 1 -0.06 0.02 -0.01 -0.02 0.02 0.05 0.04 0.19 0.10 33 1 -0.10 -0.13 -0.01 0.05 0.01 -0.03 0.11 -0.06 -0.06 34 1 0.03 -0.01 -0.04 -0.01 -0.02 -0.06 -0.06 -0.04 -0.09 35 1 -0.00 -0.01 -0.05 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.06 0.06 0.04 -0.07 -0.18 -0.01 0.09 0.15 0.03 37 1 0.06 0.04 0.04 -0.04 -0.07 -0.01 -0.01 0.05 -0.04 38 1 -0.02 -0.20 -0.03 0.05 0.19 0.05 -0.10 -0.04 -0.00 39 1 -0.07 -0.17 -0.08 0.08 0.16 0.08 -0.02 -0.07 0.07 40 1 0.00 0.08 -0.01 -0.01 -0.10 0.02 0.08 0.02 0.03 41 1 0.04 0.06 -0.01 -0.03 0.02 -0.03 -0.20 0.01 0.16 42 1 -0.13 -0.26 -0.15 -0.06 -0.15 -0.13 0.06 -0.05 0.03 43 1 -0.08 -0.17 -0.11 -0.04 -0.08 -0.13 0.01 0.03 -0.11 44 1 -0.05 -0.11 0.10 0.01 0.02 -0.03 0.10 0.07 0.08 45 1 0.03 -0.16 0.02 0.01 0.01 -0.04 0.13 0.01 0.03 46 1 -0.08 -0.11 0.14 0.04 -0.12 0.33 0.22 0.03 0.01 47 1 -0.08 -0.01 0.05 0.05 -0.08 0.10 0.22 -0.15 -0.14 48 1 0.03 -0.13 0.04 0.23 -0.23 0.11 0.23 -0.06 -0.06 16 17 18 A A A Frequencies -- 195.6073 206.7574 226.1458 Red. masses -- 5.1359 4.7510 4.4934 Frc consts -- 0.1158 0.1197 0.1354 IR Inten -- 1.3014 3.8676 1.0634 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.02 -0.05 -0.03 -0.02 -0.10 -0.06 0.13 2 9 0.10 0.03 0.17 -0.02 0.05 -0.08 0.05 -0.03 -0.02 3 9 0.03 0.10 0.04 -0.00 -0.00 -0.03 -0.03 0.01 -0.13 4 8 -0.02 0.05 0.13 0.01 0.02 -0.02 -0.07 -0.01 0.07 5 7 -0.00 0.05 -0.18 0.02 -0.01 0.01 0.02 0.02 -0.02 6 7 -0.08 -0.04 -0.12 0.03 0.01 0.01 0.01 0.02 -0.01 7 7 0.08 0.06 0.07 0.01 0.01 -0.01 0.04 0.02 0.00 8 7 -0.01 -0.06 -0.02 -0.06 -0.10 0.08 -0.12 -0.09 -0.07 9 7 -0.00 0.02 0.01 -0.07 -0.02 0.17 0.07 0.03 -0.01 10 6 -0.03 -0.03 0.03 0.02 0.02 -0.00 0.02 0.01 -0.00 11 6 0.10 0.11 -0.07 0.01 -0.01 0.00 0.03 0.03 -0.01 12 6 -0.05 0.12 -0.16 0.02 -0.01 0.02 -0.01 0.04 -0.00 13 6 -0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.03 0.02 0.02 14 6 -0.01 -0.04 -0.01 0.02 -0.04 0.00 -0.07 -0.02 -0.04 15 6 -0.00 0.03 -0.11 0.06 0.07 -0.14 0.10 0.01 -0.08 16 6 -0.00 -0.08 -0.03 -0.01 -0.12 0.01 -0.15 -0.07 -0.03 17 6 0.01 0.07 0.01 -0.09 0.10 0.07 0.04 0.04 0.10 18 6 0.00 0.02 0.00 -0.10 0.01 0.12 0.01 0.00 -0.01 19 6 -0.00 -0.01 -0.01 0.12 -0.03 -0.04 -0.03 -0.05 0.04 20 6 0.00 0.02 0.01 -0.08 -0.01 0.12 0.06 0.05 -0.02 21 6 0.00 0.01 0.00 0.04 -0.06 0.15 0.03 0.05 -0.03 22 6 -0.00 -0.01 -0.00 0.15 -0.05 0.04 -0.04 -0.02 0.00 23 6 -0.00 -0.02 -0.01 0.13 -0.01 -0.06 -0.04 -0.07 0.04 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 0.01 -0.03 0.05 25 6 -0.00 0.01 -0.00 -0.11 0.02 0.03 0.07 0.03 0.02 26 6 -0.01 -0.12 -0.00 -0.01 0.04 -0.02 0.07 0.04 0.00 27 6 -0.04 -0.16 -0.02 0.00 0.05 -0.02 0.09 0.09 -0.00 28 6 -0.03 -0.05 0.02 0.01 0.02 -0.03 0.04 0.04 -0.04 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 0.00 -0.00 -0.04 30 6 -0.03 -0.04 0.08 0.01 0.02 -0.06 0.02 0.00 -0.02 31 6 0.01 -0.06 0.07 0.00 0.04 -0.05 0.06 0.01 -0.01 32 1 -0.07 -0.10 0.12 0.02 0.04 -0.00 0.02 0.00 0.01 33 1 0.18 0.19 -0.09 0.00 -0.02 -0.00 0.04 0.04 -0.01 34 1 -0.07 0.06 0.13 0.04 0.03 -0.01 -0.17 -0.09 0.03 35 1 -0.02 -0.04 0.03 0.00 -0.04 0.05 -0.07 -0.04 -0.09 36 1 0.02 0.13 0.03 -0.11 0.21 0.09 0.12 0.09 0.15 37 1 0.01 0.00 0.01 0.06 -0.12 0.25 0.03 0.08 -0.04 38 1 0.00 -0.02 -0.00 0.25 -0.09 0.06 -0.09 -0.02 -0.01 39 1 -0.01 -0.01 -0.02 -0.04 0.05 -0.19 0.01 -0.05 0.08 40 1 -0.01 0.02 -0.00 -0.20 0.04 0.02 0.11 0.03 0.03 41 1 -0.04 -0.18 -0.03 0.00 0.06 -0.02 0.11 0.11 -0.00 42 1 -0.03 0.02 0.08 0.01 -0.01 -0.06 -0.03 -0.05 -0.06 43 1 -0.01 -0.00 0.11 0.01 0.01 -0.07 -0.01 -0.03 -0.01 44 1 0.01 0.13 -0.28 0.01 -0.00 0.03 0.01 0.05 -0.02 45 1 -0.13 0.26 -0.12 0.03 -0.03 0.01 -0.01 0.06 0.00 46 1 0.13 0.16 -0.33 0.20 0.20 -0.37 -0.06 -0.12 0.23 47 1 0.13 -0.13 0.02 0.20 -0.11 -0.08 -0.06 0.13 -0.44 48 1 -0.27 0.11 -0.09 -0.17 0.20 -0.10 0.54 0.05 -0.06 19 20 21 A A A Frequencies -- 236.0279 256.7803 277.6416 Red. masses -- 1.3533 5.1863 7.8444 Frc consts -- 0.0444 0.2015 0.3563 IR Inten -- 0.4621 0.1063 1.2775 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.05 0.00 0.03 -0.03 -0.12 0.11 -0.12 2 9 -0.01 0.00 0.01 0.02 -0.01 0.06 0.01 -0.06 0.03 3 9 -0.00 -0.02 0.03 -0.06 -0.12 -0.02 0.02 0.05 0.00 4 8 0.01 -0.00 -0.01 -0.08 -0.09 -0.03 -0.12 -0.06 0.04 5 7 -0.01 0.02 -0.03 -0.01 -0.08 -0.17 0.01 -0.03 0.05 6 7 -0.03 -0.00 -0.02 -0.09 -0.08 -0.10 0.04 -0.00 0.03 7 7 0.01 0.00 0.01 -0.01 0.02 0.05 -0.03 -0.01 -0.01 8 7 0.01 -0.01 0.01 0.01 0.08 0.01 -0.07 0.22 -0.05 9 7 0.00 -0.02 0.03 0.02 -0.04 0.02 0.17 -0.12 0.13 10 6 -0.01 -0.01 0.00 -0.09 -0.01 0.04 0.01 0.01 -0.01 11 6 0.01 0.02 -0.02 0.03 -0.02 -0.10 -0.03 -0.04 0.03 12 6 -0.01 0.01 -0.02 -0.03 -0.02 -0.07 -0.00 0.00 0.02 13 6 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 -0.04 0.03 -0.01 14 6 0.02 -0.00 -0.01 -0.03 -0.01 -0.03 -0.06 0.09 -0.08 15 6 -0.05 -0.00 -0.01 -0.00 -0.05 0.03 0.14 0.07 -0.06 16 6 0.02 -0.01 -0.01 0.01 0.06 -0.00 -0.10 0.17 -0.07 17 6 -0.01 0.03 -0.02 -0.02 -0.02 -0.04 -0.09 -0.01 -0.14 18 6 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.04 0.06 -0.06 19 6 0.03 -0.00 0.00 0.04 0.01 0.03 0.15 -0.06 0.17 20 6 -0.02 -0.01 0.02 -0.01 -0.02 0.00 0.02 -0.02 -0.04 21 6 0.01 -0.02 0.03 0.00 -0.03 0.01 0.08 -0.06 -0.02 22 6 0.03 -0.01 0.01 0.02 -0.00 0.01 0.09 -0.03 0.03 23 6 0.03 0.00 0.00 0.04 0.02 0.03 0.13 -0.04 0.14 24 6 0.00 0.00 -0.00 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 -0.02 -0.01 0.01 -0.00 -0.03 0.01 0.07 -0.07 0.07 26 6 -0.00 0.01 0.01 0.07 0.11 0.05 -0.01 -0.05 -0.02 27 6 -0.00 0.01 0.02 0.17 0.29 0.14 -0.06 -0.15 -0.04 28 6 -0.00 0.00 0.02 0.06 0.10 0.07 -0.02 -0.06 -0.01 29 6 -0.01 -0.01 0.01 -0.02 -0.04 0.01 0.01 0.01 0.03 30 6 -0.01 -0.00 0.01 -0.01 0.00 0.03 -0.01 -0.01 0.01 31 6 -0.01 0.01 0.01 0.04 0.06 0.05 -0.01 -0.04 -0.00 32 1 -0.02 -0.03 0.02 -0.14 0.00 0.14 0.02 0.04 -0.04 33 1 0.03 0.04 -0.02 0.10 -0.01 -0.15 -0.07 -0.06 0.04 34 1 0.02 0.01 -0.00 -0.07 -0.04 -0.00 -0.22 -0.08 0.03 35 1 0.03 0.02 0.01 -0.05 -0.04 -0.04 -0.06 0.04 -0.17 36 1 -0.03 0.05 -0.03 -0.04 -0.06 -0.06 -0.13 -0.10 -0.18 37 1 0.01 -0.03 0.05 0.00 -0.05 0.01 0.08 -0.09 -0.00 38 1 0.05 -0.01 0.02 0.02 0.01 0.01 0.01 0.02 0.02 39 1 -0.00 0.01 -0.03 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 -0.03 -0.01 0.01 -0.00 -0.05 0.01 0.15 -0.12 0.08 41 1 -0.00 0.01 0.02 0.21 0.37 0.18 -0.08 -0.19 -0.05 42 1 -0.01 -0.02 0.01 -0.12 -0.21 -0.06 0.05 0.08 0.06 43 1 -0.01 -0.01 0.01 -0.05 -0.08 -0.01 0.01 0.02 0.03 44 1 -0.01 0.00 -0.04 -0.03 -0.02 -0.08 0.02 0.04 0.04 45 1 -0.01 0.04 -0.02 0.01 0.05 -0.04 -0.02 -0.03 0.01 46 1 -0.35 -0.34 0.34 0.15 0.13 -0.12 0.20 0.19 0.02 47 1 -0.36 0.33 -0.35 0.15 -0.21 0.24 0.20 -0.03 -0.14 48 1 0.48 -0.00 -0.00 -0.28 -0.10 0.01 0.20 0.07 -0.06 22 23 24 A A A Frequencies -- 286.3841 293.4209 302.4964 Red. masses -- 6.5395 4.0248 6.9696 Frc consts -- 0.3160 0.2042 0.3757 IR Inten -- 0.3215 0.4819 5.1091 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.10 0.07 -0.03 -0.06 -0.09 0.02 -0.00 -0.07 2 9 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.05 -0.09 3 9 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.04 0.06 -0.11 4 8 -0.01 0.00 -0.00 -0.05 -0.04 0.02 0.02 0.25 0.32 5 7 0.01 -0.05 -0.02 -0.01 0.13 0.09 0.11 -0.26 -0.04 6 7 0.00 -0.03 -0.01 0.02 0.10 0.05 0.14 -0.12 -0.02 7 7 -0.03 0.00 0.01 0.09 -0.00 -0.03 -0.12 0.04 0.02 8 7 0.06 0.18 0.05 -0.02 -0.06 -0.06 0.01 -0.03 -0.02 9 7 -0.10 -0.13 -0.08 0.02 -0.05 0.01 0.01 -0.01 0.00 10 6 -0.02 0.01 0.01 0.07 -0.00 -0.03 -0.01 0.08 0.02 11 6 -0.02 -0.04 -0.01 0.04 0.10 0.05 -0.04 -0.20 -0.02 12 6 -0.00 -0.01 -0.00 0.00 0.05 0.03 -0.05 0.03 0.02 13 6 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.06 0.04 0.06 14 6 -0.01 0.01 -0.00 -0.04 -0.04 -0.02 -0.02 -0.01 0.01 15 6 0.08 0.08 -0.09 -0.14 -0.17 0.14 -0.12 -0.05 0.08 16 6 -0.00 0.02 0.02 -0.03 -0.05 -0.05 0.01 -0.02 -0.01 17 6 0.12 0.19 0.12 0.04 0.19 0.01 0.01 0.06 -0.03 18 6 0.09 0.15 0.04 0.01 0.05 -0.02 0.01 0.01 -0.01 19 6 0.03 0.24 0.02 0.04 0.03 0.05 0.01 -0.00 0.01 20 6 -0.02 -0.12 -0.05 0.00 -0.02 -0.03 0.01 -0.00 -0.01 21 6 -0.11 -0.20 -0.07 -0.00 -0.05 -0.03 0.00 -0.00 -0.01 22 6 -0.05 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.05 0.24 0.02 0.04 0.04 0.04 0.01 -0.00 0.01 24 6 -0.01 -0.00 -0.00 0.02 -0.02 0.03 0.01 -0.01 0.01 25 6 -0.07 -0.21 -0.06 0.01 -0.06 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 0.02 27 6 -0.01 -0.03 -0.01 0.02 0.03 0.01 0.02 0.01 0.01 28 6 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.02 31 6 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.02 -0.01 -0.02 32 1 -0.02 0.03 0.02 0.10 -0.07 -0.08 -0.03 0.26 0.04 33 1 -0.02 -0.06 -0.01 0.03 0.15 0.08 -0.10 -0.32 -0.03 34 1 0.03 0.06 0.03 -0.12 -0.09 -0.01 -0.13 0.18 0.28 35 1 -0.01 0.00 -0.00 -0.05 -0.05 -0.03 -0.01 0.01 0.03 36 1 0.15 0.17 0.13 0.05 0.32 0.04 -0.00 0.10 -0.03 37 1 -0.18 -0.31 -0.12 -0.02 -0.10 -0.03 0.00 -0.01 -0.02 38 1 -0.07 0.04 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 39 1 0.01 -0.02 0.04 0.01 -0.03 0.03 0.01 -0.01 0.01 40 1 -0.11 -0.32 -0.07 0.02 -0.09 0.00 0.02 -0.01 0.00 41 1 -0.01 -0.04 -0.01 0.02 0.04 0.02 0.03 0.02 0.03 42 1 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.03 -0.00 -0.01 43 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 44 1 0.01 0.00 -0.00 -0.01 0.03 0.02 0.11 0.22 -0.04 45 1 -0.01 -0.01 -0.00 -0.00 0.04 0.02 -0.17 0.09 0.02 46 1 0.04 0.04 -0.02 -0.07 -0.10 0.07 -0.17 -0.12 0.11 47 1 0.04 0.08 -0.29 -0.07 -0.19 0.45 -0.17 0.03 0.15 48 1 0.25 0.18 -0.06 -0.38 -0.37 0.08 -0.12 -0.14 0.05 25 26 27 A A A Frequencies -- 319.6877 343.9075 383.5480 Red. masses -- 6.9950 8.8968 4.8192 Frc consts -- 0.4212 0.6200 0.4177 IR Inten -- 3.2339 4.2077 2.5562 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.05 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.11 0.19 -0.22 0.29 -0.02 -0.08 -0.02 3 9 0.05 -0.09 0.12 0.08 -0.08 0.06 0.03 0.06 -0.00 4 8 0.31 0.29 -0.17 -0.24 0.15 -0.16 -0.01 -0.02 -0.07 5 7 0.00 -0.04 -0.04 0.05 -0.07 0.08 -0.02 -0.03 -0.09 6 7 -0.01 -0.04 -0.03 0.11 0.00 0.06 -0.08 -0.06 -0.07 7 7 -0.02 0.00 0.02 -0.04 0.01 -0.03 -0.03 -0.01 0.04 8 7 -0.10 0.01 -0.05 0.04 -0.07 -0.02 -0.02 -0.15 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.02 -0.00 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.00 -0.03 -0.02 -0.03 -0.07 0.05 -0.01 -0.02 -0.06 12 6 0.02 -0.05 -0.02 -0.07 0.11 0.00 0.03 -0.04 0.07 13 6 0.09 0.01 -0.06 -0.21 0.16 -0.10 0.01 0.06 0.04 14 6 0.06 -0.03 -0.03 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.12 -0.04 -0.01 0.01 -0.02 0.04 0.07 0.18 0.20 16 6 -0.10 0.01 -0.03 0.04 -0.03 -0.01 0.02 0.02 0.04 17 6 -0.03 0.07 0.03 0.03 -0.02 -0.00 0.01 0.16 0.04 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 -0.02 -0.04 -0.01 19 6 0.03 -0.02 0.08 0.01 -0.00 -0.06 -0.03 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.07 0.01 -0.02 -0.03 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.03 22 6 0.00 0.00 -0.02 0.01 -0.01 0.03 0.00 0.03 -0.01 23 6 0.03 -0.02 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 25 6 0.05 -0.02 0.00 -0.06 0.03 0.02 0.03 0.02 -0.01 26 6 -0.00 0.02 -0.03 -0.02 0.05 -0.12 0.03 0.06 0.03 27 6 -0.01 0.04 -0.02 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.01 -0.05 -0.03 -0.09 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.03 -0.09 -0.03 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 0.05 0.07 0.02 31 6 -0.02 0.00 0.01 0.01 0.02 -0.09 0.06 0.10 0.04 32 1 -0.03 0.02 0.03 0.06 0.13 -0.05 -0.10 -0.03 0.08 33 1 0.01 -0.04 -0.03 -0.09 -0.14 0.07 0.04 -0.03 -0.10 34 1 0.49 0.29 -0.16 -0.12 0.17 -0.14 0.02 -0.07 -0.09 35 1 0.13 0.06 -0.08 -0.25 -0.12 0.05 0.01 0.18 0.15 36 1 0.02 0.10 0.07 0.03 0.01 0.01 0.02 0.31 0.07 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.01 0.01 -0.04 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 -0.00 0.06 -0.01 39 1 0.03 -0.03 0.06 -0.05 0.03 -0.06 0.03 0.01 0.02 40 1 0.09 -0.05 0.01 -0.11 0.06 0.02 0.06 0.04 -0.00 41 1 0.01 0.07 -0.03 -0.01 0.03 -0.04 -0.04 -0.08 -0.03 42 1 -0.03 0.03 -0.01 0.02 0.02 -0.07 -0.05 -0.13 -0.05 43 1 -0.02 0.01 -0.00 -0.00 0.06 -0.13 0.06 0.08 0.02 44 1 -0.01 -0.06 0.04 0.06 0.29 0.07 -0.07 -0.10 0.24 45 1 0.07 -0.10 -0.03 -0.15 0.02 -0.04 0.24 -0.12 0.08 46 1 -0.13 -0.10 -0.13 0.00 0.02 0.19 0.11 0.26 0.28 47 1 -0.13 0.01 0.13 0.01 -0.03 -0.03 0.12 0.12 0.22 48 1 -0.27 -0.07 -0.02 0.14 -0.09 0.02 0.09 0.09 0.18 28 29 30 A A A Frequencies -- 391.3862 404.8495 409.9157 Red. masses -- 6.0049 6.7107 2.9917 Frc consts -- 0.5420 0.6480 0.2962 IR Inten -- 2.6410 5.7249 0.0200 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.05 -0.01 -0.01 -0.02 0.00 0.00 0.01 2 9 -0.07 -0.13 -0.05 0.08 -0.05 0.00 -0.00 0.00 -0.00 3 9 0.06 0.10 0.04 0.04 -0.12 0.25 -0.00 0.00 -0.00 4 8 -0.00 0.04 0.05 0.02 -0.14 0.24 0.00 -0.00 -0.00 5 7 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 6 7 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 7 7 0.03 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 0.01 0.08 0.01 -0.02 -0.01 0.04 -0.00 0.00 0.00 9 7 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 10 6 0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 11 6 0.03 0.02 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 12 6 -0.01 -0.01 0.04 0.01 -0.01 -0.07 -0.00 0.00 -0.01 13 6 -0.02 -0.01 -0.00 0.10 -0.07 0.03 0.00 -0.00 -0.00 14 6 -0.01 -0.10 -0.08 0.06 0.01 0.03 0.00 -0.01 -0.00 15 6 -0.07 -0.14 -0.10 0.01 0.03 0.02 -0.00 -0.01 -0.01 16 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 17 6 0.00 -0.10 -0.02 -0.02 0.04 0.03 -0.00 -0.01 -0.00 18 6 0.02 0.03 -0.00 -0.02 -0.01 0.03 0.00 -0.01 -0.00 19 6 0.02 0.03 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.00 20 6 -0.01 0.02 0.02 0.02 -0.02 -0.03 0.00 0.00 -0.00 21 6 -0.01 -0.01 0.03 0.01 0.00 -0.04 -0.09 -0.19 -0.03 22 6 -0.00 -0.02 0.01 -0.01 0.02 -0.02 0.09 0.19 0.03 23 6 0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.09 -0.19 -0.03 25 6 -0.03 -0.01 0.01 0.04 -0.01 -0.02 0.09 0.20 0.03 26 6 0.05 0.10 0.03 0.04 -0.01 -0.03 0.00 -0.00 0.00 27 6 -0.02 -0.03 -0.02 -0.08 0.13 -0.16 0.00 0.00 0.00 28 6 -0.09 -0.16 -0.07 -0.14 0.14 -0.16 -0.00 -0.00 0.00 29 6 -0.13 -0.23 -0.11 -0.12 0.14 -0.23 -0.00 -0.01 0.00 30 6 0.12 0.23 0.08 -0.05 0.08 -0.06 0.00 0.00 0.00 31 6 0.13 0.24 0.09 0.05 0.02 -0.05 0.00 0.00 0.00 32 1 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 33 1 0.04 0.04 -0.01 -0.04 -0.02 0.02 -0.00 -0.00 0.00 34 1 -0.05 0.00 0.03 -0.25 -0.20 0.19 -0.00 -0.00 -0.00 35 1 -0.02 -0.13 -0.11 0.10 0.06 0.02 0.00 -0.01 -0.00 36 1 0.00 -0.19 -0.04 -0.04 0.06 0.02 0.00 0.02 0.01 37 1 -0.01 -0.01 0.04 0.01 0.02 -0.06 -0.19 -0.42 -0.05 38 1 0.00 -0.05 0.01 -0.02 0.04 -0.02 0.18 0.40 0.05 39 1 -0.02 -0.01 -0.02 0.04 0.00 0.03 -0.19 -0.41 -0.06 40 1 -0.06 -0.02 0.01 0.06 -0.00 -0.02 0.18 0.40 0.05 41 1 -0.01 -0.01 -0.01 0.03 0.15 -0.33 0.00 0.00 0.00 42 1 -0.22 -0.39 -0.18 -0.22 0.17 -0.24 -0.00 -0.01 0.00 43 1 0.16 0.29 0.11 -0.13 0.08 0.08 0.00 0.01 0.00 44 1 -0.04 -0.01 0.10 0.06 -0.02 -0.24 0.01 0.01 -0.02 45 1 0.06 -0.03 0.04 -0.15 0.08 -0.06 -0.02 0.01 -0.01 46 1 -0.08 -0.18 -0.15 0.01 0.01 -0.02 -0.00 -0.01 -0.01 47 1 -0.09 -0.10 -0.05 0.00 0.05 0.02 -0.00 -0.00 -0.01 48 1 -0.12 -0.12 -0.10 -0.01 0.06 0.02 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 416.0819 438.3390 463.9840 Red. masses -- 2.3106 5.1959 11.7724 Frc consts -- 0.2357 0.5882 1.4932 IR Inten -- 4.6989 1.9393 2.0805 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.00 0.02 -0.06 0.00 -0.02 0.01 2 9 0.04 -0.02 0.01 0.02 -0.02 0.02 -0.34 0.08 0.24 3 9 0.00 -0.02 -0.00 0.00 0.02 -0.04 0.38 -0.13 -0.20 4 8 -0.02 0.06 0.08 -0.06 0.03 -0.02 -0.01 -0.03 0.14 5 7 -0.02 0.03 -0.07 -0.00 0.02 -0.00 -0.00 -0.00 0.00 6 7 -0.06 0.00 -0.06 0.01 0.02 -0.00 -0.00 -0.00 0.00 7 7 0.04 0.01 0.03 0.03 0.01 0.00 -0.01 -0.01 -0.00 8 7 0.01 0.02 -0.01 0.01 0.07 0.23 -0.00 0.02 -0.01 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 0.01 0.03 0.01 10 6 -0.02 -0.03 0.02 0.02 0.00 0.00 -0.00 -0.01 -0.00 11 6 0.04 0.05 -0.04 0.02 0.02 0.00 -0.01 -0.00 0.00 12 6 0.04 -0.10 0.16 -0.01 -0.01 0.06 0.02 -0.02 -0.03 13 6 -0.03 0.02 0.02 -0.08 0.00 0.01 0.05 -0.00 -0.04 14 6 -0.03 -0.02 -0.02 0.00 -0.12 0.06 0.02 0.02 -0.03 15 6 -0.02 -0.03 -0.02 -0.02 -0.04 -0.08 -0.00 -0.01 -0.01 16 6 -0.01 -0.00 -0.01 0.06 -0.06 0.09 0.00 0.04 -0.01 17 6 0.01 -0.04 -0.02 -0.13 0.07 0.09 0.03 0.03 0.02 18 6 0.02 0.02 -0.01 -0.10 -0.02 0.14 0.01 -0.02 -0.01 19 6 0.02 0.02 -0.01 -0.16 -0.10 0.06 -0.03 -0.08 -0.03 20 6 -0.00 0.02 0.02 0.04 -0.16 -0.10 -0.04 -0.07 0.00 21 6 -0.01 -0.01 0.02 0.06 0.00 -0.13 -0.01 -0.01 0.02 22 6 0.00 -0.01 0.01 0.01 0.10 -0.05 0.02 0.04 0.02 23 6 0.01 0.01 -0.00 -0.04 -0.04 -0.00 -0.01 -0.02 -0.00 24 6 -0.02 -0.01 -0.00 0.12 0.04 0.02 0.01 0.05 0.01 25 6 -0.02 0.01 0.01 0.14 -0.04 -0.08 -0.02 -0.01 0.01 26 6 -0.00 0.03 0.00 -0.04 -0.00 -0.01 -0.06 0.08 -0.07 27 6 -0.04 -0.02 -0.04 0.00 0.02 0.02 -0.05 0.08 -0.18 28 6 0.00 0.04 -0.02 0.02 -0.01 0.00 0.25 -0.03 -0.24 29 6 0.03 0.08 -0.02 0.02 -0.03 -0.02 0.06 -0.02 0.01 30 6 -0.03 -0.05 -0.07 0.02 0.03 -0.03 -0.01 -0.06 0.10 31 6 -0.01 -0.02 -0.04 -0.01 0.01 -0.03 -0.25 0.09 0.17 32 1 -0.04 -0.08 0.06 0.02 -0.01 0.00 -0.00 -0.01 -0.01 33 1 0.10 0.10 -0.07 0.04 0.04 -0.00 -0.01 0.00 0.01 34 1 -0.10 -0.02 0.04 0.14 0.27 0.10 -0.27 -0.18 0.05 35 1 -0.03 -0.03 -0.03 -0.05 -0.17 0.11 0.03 0.02 -0.04 36 1 0.01 -0.07 -0.03 -0.26 0.06 0.01 0.04 0.04 0.02 37 1 -0.02 -0.03 0.02 0.07 0.12 -0.21 0.01 0.03 0.03 38 1 0.01 -0.02 0.01 0.00 0.23 -0.05 0.06 0.10 0.03 39 1 -0.03 -0.04 -0.02 0.20 0.12 0.13 0.04 0.11 0.01 40 1 -0.03 0.00 0.01 0.22 0.02 -0.06 -0.00 0.03 0.01 41 1 -0.06 -0.06 -0.06 0.00 0.04 0.06 -0.16 0.03 -0.03 42 1 0.06 0.12 -0.01 0.04 -0.05 -0.02 -0.23 0.12 0.02 43 1 -0.06 -0.09 -0.08 0.06 0.06 -0.05 0.08 -0.08 -0.10 44 1 -0.17 -0.18 0.58 -0.06 -0.01 0.19 0.00 -0.03 0.02 45 1 0.51 -0.31 0.15 0.12 -0.06 0.06 0.04 -0.07 -0.04 46 1 -0.02 -0.03 -0.01 -0.05 -0.12 -0.16 -0.01 -0.01 -0.01 47 1 -0.02 -0.02 -0.01 -0.06 -0.02 -0.20 -0.01 0.01 0.02 48 1 -0.02 -0.04 -0.02 0.01 0.11 -0.03 -0.02 -0.03 -0.02 34 35 36 A A A Frequencies -- 467.8581 481.2340 533.2335 Red. masses -- 5.9496 3.2994 3.3285 Frc consts -- 0.7673 0.4502 0.5576 IR Inten -- 3.0415 2.9784 40.4681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.01 0.00 0.07 -0.02 0.03 2 9 -0.03 0.01 0.05 -0.02 -0.04 -0.01 -0.01 0.02 -0.05 3 9 0.06 -0.01 -0.04 -0.01 -0.01 -0.00 0.04 -0.03 0.01 4 8 -0.02 -0.00 -0.01 -0.01 -0.03 -0.04 -0.04 -0.02 -0.06 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.08 -0.01 -0.01 0.04 0.02 0.00 -0.00 9 7 -0.05 -0.11 -0.05 -0.01 -0.01 -0.02 0.11 -0.06 0.09 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.03 0.06 -0.01 -0.02 0.03 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.02 -0.04 -0.00 0.05 14 6 0.01 -0.02 0.09 0.03 -0.02 -0.01 -0.06 -0.01 0.02 15 6 0.01 0.04 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.02 0.01 -0.00 -0.06 -0.01 17 6 -0.11 -0.10 -0.00 -0.03 -0.01 0.02 -0.03 -0.01 0.02 18 6 -0.04 0.04 0.09 -0.02 0.00 0.04 -0.04 0.03 -0.04 19 6 0.07 0.31 0.10 -0.01 0.04 0.02 0.08 -0.06 0.10 20 6 0.17 0.25 -0.00 0.03 0.02 -0.00 -0.09 0.05 -0.08 21 6 0.05 0.04 -0.06 0.02 0.00 -0.01 -0.05 0.03 -0.10 22 6 -0.08 -0.16 -0.06 -0.01 -0.02 -0.01 -0.03 0.03 -0.10 23 6 0.02 0.06 0.01 -0.00 0.01 -0.00 0.04 -0.02 0.03 24 6 -0.02 -0.20 -0.03 0.01 -0.03 -0.00 -0.09 0.04 -0.02 25 6 0.10 0.02 -0.04 0.03 -0.00 -0.01 -0.09 0.05 -0.04 26 6 -0.05 -0.03 -0.02 0.10 0.17 0.07 0.04 -0.02 0.06 27 6 0.00 0.06 -0.01 -0.07 -0.13 -0.05 -0.00 0.01 -0.06 28 6 0.03 -0.02 -0.05 0.04 0.07 0.03 -0.01 0.03 -0.07 29 6 0.00 -0.03 -0.03 0.05 0.08 0.04 -0.03 0.04 -0.03 30 6 0.03 0.04 0.01 -0.08 -0.14 -0.06 0.02 -0.06 0.08 31 6 -0.06 -0.02 -0.01 0.11 0.19 0.08 0.05 -0.04 0.07 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.02 -0.02 -0.03 34 1 0.08 0.09 0.04 -0.03 -0.11 -0.08 0.43 0.60 0.25 35 1 -0.01 -0.03 0.15 0.02 -0.04 -0.01 -0.08 -0.02 0.05 36 1 -0.19 -0.07 -0.04 -0.06 -0.01 0.01 -0.02 -0.04 0.01 37 1 -0.03 -0.09 -0.12 0.01 -0.00 -0.03 -0.03 0.02 -0.06 38 1 -0.21 -0.37 -0.09 -0.02 -0.04 -0.01 -0.11 0.07 -0.12 39 1 -0.11 -0.43 -0.01 0.01 -0.05 0.01 -0.12 0.06 -0.11 40 1 0.06 -0.12 -0.05 0.03 -0.01 -0.01 -0.07 0.02 -0.03 41 1 0.03 0.13 0.05 -0.24 -0.44 -0.18 0.04 0.01 -0.14 42 1 -0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.14 0.11 -0.02 43 1 0.10 0.12 0.01 -0.28 -0.49 -0.21 -0.05 -0.08 0.17 44 1 -0.00 0.01 0.01 0.04 0.09 -0.17 -0.01 0.03 0.02 45 1 -0.00 0.00 0.01 -0.17 0.17 0.01 -0.04 0.08 0.07 46 1 0.01 0.03 0.01 -0.03 -0.08 -0.06 0.02 0.05 0.06 47 1 0.01 0.04 -0.03 -0.03 -0.01 0.04 0.02 -0.04 -0.03 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.02 0.03 0.01 0.01 37 38 39 A A A Frequencies -- 540.9890 563.5876 565.6890 Red. masses -- 4.6204 3.3407 2.7440 Frc consts -- 0.7967 0.6252 0.5174 IR Inten -- 18.9847 37.8318 9.2092 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 -0.04 -0.01 0.00 -0.01 -0.02 0.02 -0.00 2 9 -0.00 0.04 -0.08 -0.01 -0.02 0.02 -0.01 -0.02 0.03 3 9 0.06 -0.03 0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 4 8 -0.05 0.01 -0.09 -0.01 -0.03 0.05 0.01 -0.03 0.05 5 7 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 6 7 0.01 -0.01 -0.02 0.00 0.02 0.02 -0.00 0.02 0.02 7 7 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 8 7 0.02 0.02 -0.03 0.01 0.01 0.00 0.02 -0.02 -0.03 9 7 -0.11 0.08 -0.09 -0.07 -0.02 0.05 0.03 0.06 -0.01 10 6 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 11 6 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.02 12 6 -0.04 0.05 0.07 0.02 -0.06 -0.05 0.03 -0.06 -0.06 13 6 -0.05 0.01 0.06 -0.00 -0.04 -0.03 0.00 -0.05 -0.02 14 6 -0.08 -0.01 0.01 -0.02 -0.00 0.01 -0.03 0.01 0.03 15 6 -0.01 -0.00 0.01 0.00 0.02 0.01 0.01 0.04 0.04 16 6 -0.03 -0.06 -0.02 0.01 0.00 0.01 -0.01 -0.06 -0.01 17 6 0.05 -0.01 -0.06 0.01 0.03 0.01 0.02 -0.03 -0.04 18 6 0.08 -0.01 0.00 -0.00 -0.04 -0.02 0.03 0.04 -0.01 19 6 -0.08 0.01 -0.14 0.23 0.06 -0.22 -0.12 -0.15 0.02 20 6 0.09 -0.05 0.08 0.02 -0.07 -0.06 0.03 0.09 0.03 21 6 0.04 -0.05 0.11 0.04 0.02 -0.03 -0.03 -0.05 0.01 22 6 0.03 -0.01 0.12 -0.07 -0.00 0.10 0.03 0.02 -0.01 23 6 -0.03 0.04 -0.02 -0.09 -0.07 0.06 0.07 0.13 0.00 24 6 0.09 -0.03 0.03 -0.09 0.00 0.09 0.03 0.02 -0.01 25 6 0.09 -0.06 0.04 0.05 0.03 -0.03 -0.03 -0.05 0.01 26 6 0.07 -0.04 0.08 -0.03 -0.01 -0.03 -0.05 -0.02 -0.04 27 6 0.01 0.02 -0.08 -0.01 -0.02 0.01 -0.02 -0.02 0.02 28 6 -0.02 0.02 -0.10 0.04 0.05 0.05 0.05 0.07 0.06 29 6 -0.06 0.06 -0.02 0.01 -0.02 -0.00 0.02 -0.03 -0.01 30 6 0.02 -0.08 0.14 -0.01 0.02 -0.04 -0.01 0.03 -0.06 31 6 0.06 -0.09 0.10 0.01 0.08 -0.01 0.00 0.09 -0.02 32 1 -0.00 0.02 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.02 33 1 0.03 -0.03 -0.04 -0.01 0.03 0.02 -0.01 0.03 0.03 34 1 0.36 0.45 0.14 0.28 0.58 0.34 0.27 0.53 0.32 35 1 -0.09 -0.02 0.02 -0.02 0.01 0.02 -0.02 0.03 0.06 36 1 0.06 -0.03 -0.06 0.01 0.03 0.01 0.04 -0.04 -0.03 37 1 0.01 -0.07 0.06 0.07 0.18 -0.11 -0.12 -0.27 0.01 38 1 0.11 -0.07 0.14 -0.10 0.14 0.10 -0.03 -0.18 -0.03 39 1 0.11 -0.07 0.13 -0.01 0.08 0.18 -0.05 -0.16 -0.05 40 1 0.04 -0.07 0.03 0.18 0.11 0.00 -0.15 -0.25 -0.03 41 1 0.09 0.05 -0.19 -0.06 -0.09 0.01 -0.09 -0.10 0.03 42 1 -0.20 0.18 0.00 -0.01 -0.16 -0.05 0.00 -0.21 -0.08 43 1 -0.05 -0.07 0.29 -0.03 -0.06 -0.12 -0.03 -0.07 -0.16 44 1 -0.02 0.06 0.05 -0.00 -0.08 -0.01 0.01 -0.09 -0.04 45 1 -0.04 0.10 0.09 0.03 -0.09 -0.05 0.02 -0.08 -0.06 46 1 0.02 0.06 0.07 0.02 0.05 0.03 0.03 0.09 0.08 47 1 0.02 -0.05 -0.03 0.01 -0.01 -0.03 0.03 0.00 0.00 48 1 0.03 -0.01 0.01 0.03 0.03 0.01 0.04 0.04 0.04 40 41 42 A A A Frequencies -- 568.3822 576.5811 585.2200 Red. masses -- 3.7290 2.8956 4.0027 Frc consts -- 0.7098 0.5672 0.8077 IR Inten -- 21.2195 77.4338 10.3488 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.00 0.05 -0.01 -0.02 -0.07 0.04 -0.01 2 9 -0.02 0.01 -0.03 -0.01 0.01 -0.06 0.02 -0.03 0.03 3 9 -0.01 -0.02 0.02 0.00 -0.04 0.01 -0.00 -0.01 -0.05 4 8 -0.03 0.03 0.04 0.00 0.12 -0.02 0.06 0.00 -0.02 5 7 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 6 7 0.00 0.03 0.03 0.00 0.03 0.03 0.00 0.00 -0.01 7 7 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 8 7 -0.01 0.00 -0.02 -0.03 -0.00 0.03 0.11 0.04 -0.04 9 7 -0.01 -0.04 -0.08 0.00 0.02 0.02 0.01 -0.04 0.00 10 6 0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.01 0.02 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 12 6 0.04 -0.09 -0.08 0.00 -0.05 -0.05 -0.04 0.04 0.05 13 6 -0.01 -0.02 -0.10 -0.05 -0.02 -0.07 -0.04 -0.07 0.11 14 6 -0.06 0.05 -0.06 -0.07 -0.00 0.02 -0.02 -0.08 0.15 15 6 0.00 0.01 -0.01 0.01 0.03 0.01 0.01 0.04 0.05 16 6 0.01 0.08 -0.01 -0.02 0.03 0.03 -0.02 -0.14 0.03 17 6 0.01 0.04 0.02 -0.04 -0.01 0.02 0.08 -0.00 -0.09 18 6 -0.01 -0.06 -0.02 -0.02 0.01 0.03 0.08 0.06 -0.05 19 6 -0.10 0.19 0.19 0.02 -0.06 -0.05 0.02 0.08 0.06 20 6 -0.06 -0.08 0.05 0.03 0.03 -0.02 -0.07 -0.07 0.00 21 6 0.01 0.04 0.07 0.01 -0.01 -0.03 -0.05 0.02 0.01 22 6 0.06 -0.04 -0.05 -0.02 0.01 0.02 0.01 0.02 -0.05 23 6 -0.01 -0.13 -0.08 0.01 0.05 0.03 -0.02 -0.11 -0.04 24 6 0.07 -0.05 -0.07 -0.02 0.01 0.02 0.01 0.01 -0.03 25 6 0.01 0.05 0.05 0.01 -0.02 -0.03 -0.03 0.02 0.03 26 6 0.02 -0.05 -0.05 -0.01 -0.13 -0.04 -0.11 -0.08 0.03 27 6 0.04 -0.04 -0.01 0.03 -0.03 -0.04 -0.09 0.02 0.00 28 6 0.03 0.07 0.04 0.07 0.16 0.04 0.07 0.13 0.03 29 6 -0.04 -0.02 0.04 -0.08 -0.03 0.01 0.02 -0.04 -0.09 30 6 -0.03 0.00 0.04 0.00 -0.01 0.10 0.07 0.02 -0.03 31 6 0.03 0.04 0.04 0.07 0.02 0.08 0.02 0.04 0.00 32 1 0.02 -0.01 -0.02 0.03 -0.02 -0.02 0.00 -0.01 0.00 33 1 -0.02 0.04 0.04 -0.02 0.06 0.06 0.02 0.01 -0.01 34 1 0.14 0.48 0.25 -0.32 -0.51 -0.32 -0.04 -0.39 -0.20 35 1 -0.05 0.05 -0.07 -0.07 0.00 0.02 -0.01 -0.06 0.18 36 1 0.02 0.09 0.04 -0.08 0.02 0.00 0.14 -0.19 -0.10 37 1 0.11 0.19 0.17 -0.03 -0.07 -0.07 0.06 0.20 0.07 38 1 0.23 0.07 -0.02 -0.08 -0.05 0.00 0.13 0.20 -0.02 39 1 0.13 0.12 -0.11 -0.04 -0.06 0.04 0.08 0.21 -0.06 40 1 -0.00 0.26 0.06 0.01 -0.10 -0.03 0.02 0.21 0.05 41 1 0.01 -0.10 -0.05 0.00 -0.13 -0.13 -0.13 -0.06 -0.03 42 1 -0.13 -0.13 -0.01 -0.29 -0.23 -0.08 -0.08 -0.24 -0.18 43 1 -0.08 -0.08 0.02 -0.11 -0.14 0.13 0.02 -0.08 -0.08 44 1 -0.02 -0.10 0.08 -0.03 -0.03 0.10 0.01 0.04 -0.08 45 1 0.12 -0.22 -0.11 0.11 -0.18 -0.08 -0.10 0.16 0.09 46 1 0.03 0.08 0.08 0.04 0.08 0.03 0.02 0.03 -0.03 47 1 0.03 -0.03 -0.02 0.04 -0.05 -0.08 0.02 -0.01 -0.09 48 1 0.04 -0.05 -0.03 0.07 0.07 0.02 0.04 0.20 0.10 43 44 45 A A A Frequencies -- 626.1331 637.7613 647.5489 Red. masses -- 4.2690 6.2193 4.6288 Frc consts -- 0.9861 1.4904 1.1436 IR Inten -- 0.4173 1.6330 8.4942 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.03 0.00 0.19 -0.04 -0.02 -0.04 0.01 0.04 2 9 0.01 -0.00 -0.00 0.00 -0.03 0.06 -0.00 0.02 -0.02 3 9 -0.00 -0.01 -0.02 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.05 -0.03 -0.01 0.13 -0.05 -0.03 -0.07 -0.04 -0.00 5 7 -0.01 0.02 0.01 -0.03 0.05 0.04 -0.05 0.11 0.10 6 7 0.01 -0.02 -0.02 0.02 -0.04 -0.05 0.04 -0.10 -0.08 7 7 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.04 0.05 0.05 8 7 0.05 -0.04 -0.01 -0.20 0.08 -0.03 0.01 -0.03 0.01 9 7 0.01 0.00 0.01 -0.04 0.02 -0.05 0.01 -0.01 -0.00 10 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.04 -0.10 -0.09 12 6 -0.04 0.06 0.09 -0.04 0.06 0.10 0.00 0.09 0.07 13 6 -0.03 0.00 0.04 0.03 -0.05 0.13 0.06 0.11 -0.04 14 6 0.10 -0.06 0.01 -0.11 0.06 -0.09 0.16 0.07 -0.08 15 6 0.01 -0.07 -0.09 -0.01 -0.01 -0.02 0.01 -0.00 0.01 16 6 0.14 0.29 0.12 -0.19 0.08 -0.08 0.04 -0.12 -0.09 17 6 0.04 0.06 -0.01 -0.07 -0.01 0.07 -0.01 -0.03 0.01 18 6 -0.02 -0.19 -0.08 -0.08 -0.02 -0.01 0.02 0.10 0.05 19 6 0.01 -0.03 -0.01 -0.06 0.03 -0.00 -0.01 0.01 0.03 20 6 0.01 0.06 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.02 21 6 -0.02 0.06 0.00 0.08 -0.03 0.05 0.04 -0.04 -0.01 22 6 -0.03 -0.02 -0.04 0.05 -0.04 0.09 0.01 0.01 0.04 23 6 0.04 0.06 -0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.01 24 6 -0.00 -0.03 -0.01 0.01 -0.01 0.02 -0.04 0.04 -0.01 25 6 -0.00 0.03 0.03 0.03 -0.01 0.00 -0.01 -0.00 -0.06 26 6 -0.05 -0.05 0.02 -0.10 -0.03 0.08 0.04 -0.02 -0.08 27 6 -0.05 -0.01 -0.01 -0.14 0.01 0.01 0.04 -0.10 -0.04 28 6 0.06 0.11 0.03 0.06 0.12 0.04 0.10 0.15 0.08 29 6 -0.01 -0.04 -0.05 0.06 -0.06 -0.13 -0.09 -0.08 0.04 30 6 0.05 0.02 0.02 0.13 0.02 -0.04 -0.03 0.12 0.04 31 6 -0.01 -0.03 0.00 -0.03 -0.04 -0.03 -0.06 -0.08 -0.05 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 0.03 0.03 33 1 0.04 -0.06 -0.06 0.08 -0.12 -0.13 0.12 -0.29 -0.25 34 1 0.09 0.10 0.06 0.27 0.03 0.03 -0.09 0.09 0.06 35 1 0.08 -0.11 -0.05 0.00 0.15 -0.22 0.12 0.03 -0.04 36 1 0.17 0.46 0.16 -0.17 0.15 0.05 -0.04 -0.27 -0.07 37 1 -0.09 -0.11 0.01 0.07 -0.06 0.05 0.06 0.03 -0.03 38 1 -0.10 -0.21 -0.07 0.07 -0.07 0.09 0.03 0.09 0.05 39 1 -0.09 -0.19 -0.06 0.02 -0.03 0.05 -0.00 0.10 0.02 40 1 -0.08 -0.10 0.01 0.02 -0.02 -0.00 0.02 0.04 -0.06 41 1 -0.08 -0.07 -0.04 -0.17 -0.05 -0.02 -0.01 -0.20 -0.06 42 1 -0.11 -0.17 -0.11 0.01 -0.21 -0.19 -0.19 -0.26 -0.04 43 1 0.03 -0.00 0.03 0.14 0.02 -0.07 -0.02 0.14 0.05 44 1 -0.04 0.07 0.10 0.02 0.03 -0.14 -0.05 0.06 0.17 45 1 -0.00 0.09 0.10 -0.18 0.26 0.14 0.06 -0.04 0.03 46 1 -0.05 -0.21 -0.26 0.04 0.11 0.11 -0.07 -0.13 -0.00 47 1 -0.07 0.03 -0.12 0.05 -0.09 0.02 -0.07 0.17 0.24 48 1 -0.06 0.10 -0.04 0.02 -0.15 -0.06 -0.11 -0.19 -0.05 46 47 48 A A A Frequencies -- 660.1716 670.6490 694.7945 Red. masses -- 7.1401 4.3352 3.6518 Frc consts -- 1.8334 1.1488 1.0387 IR Inten -- 1.1784 16.6514 18.3218 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 4 8 0.01 -0.01 0.00 0.04 0.02 0.02 0.01 -0.00 0.00 5 7 -0.04 0.06 0.06 -0.12 0.18 0.18 -0.04 0.05 0.05 6 7 0.03 -0.04 -0.04 0.10 -0.09 -0.09 0.08 -0.16 -0.15 7 7 -0.01 0.03 0.03 -0.01 0.12 0.08 0.10 -0.18 -0.16 8 7 -0.05 0.03 0.04 0.02 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.01 0.01 0.04 0.02 -0.00 -0.09 0.19 0.17 11 6 0.03 -0.05 -0.04 0.10 -0.13 -0.11 -0.03 0.09 0.07 12 6 -0.01 0.00 0.00 -0.07 -0.08 -0.05 -0.02 -0.02 0.01 13 6 0.02 0.01 -0.01 -0.02 -0.07 -0.04 0.00 -0.01 -0.01 14 6 -0.01 0.02 -0.02 -0.10 -0.05 0.06 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 16 6 -0.05 -0.07 -0.03 -0.01 0.04 0.06 -0.01 0.00 0.01 17 6 -0.05 0.01 0.04 0.02 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.03 0.01 0.02 0.01 -0.04 -0.02 0.00 -0.01 -0.01 19 6 0.14 -0.04 -0.19 -0.01 0.00 0.02 -0.00 -0.00 0.00 20 6 -0.05 0.02 0.07 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.30 0.14 -0.03 0.03 -0.00 0.00 0.00 0.00 0.00 22 6 -0.10 0.08 -0.28 0.01 -0.01 0.03 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.06 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.29 -0.14 0.07 -0.04 0.01 -0.01 -0.00 -0.00 -0.00 25 6 0.09 -0.09 0.33 -0.01 0.02 -0.04 -0.00 0.00 -0.00 26 6 0.02 0.00 -0.02 -0.02 -0.05 -0.04 0.00 -0.01 -0.01 27 6 0.02 -0.02 -0.00 0.05 0.05 0.02 0.01 -0.00 0.00 28 6 0.01 0.01 0.01 -0.06 -0.11 -0.04 -0.00 -0.01 -0.00 29 6 -0.02 -0.01 0.02 0.03 0.06 0.04 -0.00 0.00 0.01 30 6 -0.03 0.03 -0.00 -0.05 -0.05 -0.03 -0.02 0.01 -0.01 31 6 -0.01 -0.00 -0.02 0.05 0.11 0.04 0.00 0.01 -0.00 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 -0.28 0.57 0.51 33 1 0.08 -0.15 -0.13 0.29 -0.42 -0.39 -0.09 0.26 0.20 34 1 -0.01 0.00 0.00 -0.05 -0.10 -0.04 -0.01 -0.02 -0.01 35 1 -0.00 0.03 -0.02 -0.09 -0.03 0.07 -0.01 -0.00 0.01 36 1 -0.14 -0.07 -0.03 0.06 0.10 0.02 0.01 0.02 0.00 37 1 -0.28 0.11 0.05 0.02 -0.02 -0.00 -0.00 -0.00 0.00 38 1 -0.03 0.05 -0.27 -0.01 -0.03 0.02 -0.00 -0.01 0.00 39 1 0.27 -0.13 0.00 -0.05 -0.01 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.06 0.32 -0.02 0.00 -0.04 -0.00 0.00 -0.00 41 1 0.01 -0.03 -0.00 0.09 0.13 0.06 0.02 0.01 0.01 42 1 -0.02 -0.03 0.01 0.08 0.13 0.07 0.00 0.00 0.01 43 1 -0.02 0.03 -0.01 -0.08 -0.10 -0.07 -0.02 0.00 -0.01 44 1 -0.02 -0.02 0.00 -0.13 -0.15 -0.05 -0.02 -0.02 -0.00 45 1 -0.02 -0.03 -0.01 -0.11 -0.15 -0.08 -0.05 -0.03 0.00 46 1 0.00 0.03 0.06 0.05 0.10 0.02 0.01 0.02 0.01 47 1 0.01 0.00 0.05 0.05 -0.11 -0.17 0.01 -0.02 -0.03 48 1 0.00 -0.06 -0.01 0.08 0.15 0.05 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 702.7810 713.3072 723.3139 Red. masses -- 5.6298 5.5232 5.1179 Frc consts -- 1.6383 1.6558 1.5776 IR Inten -- 11.1399 11.6772 9.4683 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.00 -0.03 0.01 0.04 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.03 0.03 0.04 3 9 -0.06 0.03 0.01 -0.11 0.05 0.03 -0.06 0.03 0.03 4 8 -0.05 0.02 -0.00 -0.09 0.04 -0.00 0.01 0.04 0.02 5 7 -0.01 0.02 0.02 -0.01 0.04 0.03 -0.04 0.02 0.03 6 7 0.02 -0.02 -0.01 0.01 -0.03 -0.00 0.03 0.01 -0.01 7 7 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.03 0.03 -0.00 8 7 -0.08 -0.24 -0.06 0.06 0.08 0.05 0.06 -0.03 0.02 9 7 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 10 6 -0.00 0.01 0.01 -0.02 0.00 0.01 0.03 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.04 -0.01 0.00 12 6 0.00 -0.02 -0.03 0.06 -0.01 -0.09 -0.03 -0.15 -0.12 13 6 -0.02 -0.00 -0.03 0.02 0.06 -0.08 0.00 -0.02 -0.06 14 6 0.07 0.01 -0.03 0.12 0.09 -0.10 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 0.02 0.03 0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.06 0.05 -0.16 -0.11 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.00 -0.00 0.06 0.03 0.01 -0.00 -0.01 18 6 0.06 0.29 0.11 -0.04 -0.11 -0.01 0.02 -0.00 0.03 19 6 0.02 0.02 -0.02 -0.01 -0.02 -0.00 0.01 -0.01 0.01 20 6 0.04 0.08 0.01 -0.03 -0.07 -0.01 0.01 -0.01 0.01 21 6 -0.07 -0.10 -0.03 0.03 0.06 0.01 -0.02 0.01 -0.01 22 6 0.02 0.09 -0.01 -0.03 -0.05 -0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.13 -0.02 0.04 0.09 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.02 -0.03 -0.05 -0.01 -0.01 0.00 -0.02 25 6 -0.02 -0.11 -0.00 0.03 0.06 0.00 0.00 0.01 -0.02 26 6 -0.06 -0.06 0.03 -0.09 -0.10 0.02 0.17 0.30 0.13 27 6 -0.07 0.07 0.01 -0.10 0.10 -0.00 -0.06 -0.05 -0.04 28 6 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 0.03 0.09 0.03 29 6 0.09 0.02 -0.07 0.15 0.02 -0.13 0.02 -0.09 -0.10 30 6 0.13 -0.11 0.02 0.24 -0.19 0.05 0.15 -0.01 0.04 31 6 0.04 0.03 0.07 0.06 0.03 0.12 -0.11 -0.22 -0.05 32 1 -0.01 0.04 0.02 -0.02 0.03 0.02 0.03 0.01 -0.00 33 1 0.01 -0.02 -0.01 -0.01 -0.06 -0.03 0.08 -0.02 -0.04 34 1 0.04 0.17 0.07 -0.19 -0.01 -0.04 -0.08 -0.06 -0.04 35 1 0.06 -0.02 -0.08 0.08 0.07 -0.03 -0.17 -0.02 0.09 36 1 -0.11 -0.36 -0.11 -0.04 -0.13 -0.03 0.02 -0.03 -0.00 37 1 -0.01 0.03 -0.03 0.02 0.05 -0.00 -0.02 0.03 -0.03 38 1 0.14 0.35 0.02 -0.09 -0.19 -0.03 -0.03 0.01 -0.01 39 1 0.18 0.32 0.07 -0.09 -0.19 -0.03 -0.01 -0.00 -0.01 40 1 0.02 -0.03 0.01 0.02 0.05 0.00 -0.01 0.02 -0.02 41 1 -0.03 0.12 0.01 -0.02 0.20 -0.00 -0.21 -0.34 -0.19 42 1 0.05 0.02 -0.08 0.08 0.00 -0.14 0.10 0.06 -0.04 43 1 0.09 -0.16 0.02 0.18 -0.27 0.04 0.28 0.21 0.13 44 1 -0.03 -0.02 0.05 0.01 -0.01 0.10 -0.05 -0.19 -0.17 45 1 0.04 -0.09 -0.05 0.15 -0.21 -0.14 -0.12 -0.16 -0.14 46 1 -0.03 -0.11 -0.12 -0.05 -0.06 0.08 0.06 0.16 0.11 47 1 -0.04 0.06 -0.01 -0.04 0.17 0.25 0.07 -0.16 -0.13 48 1 -0.04 0.02 -0.03 -0.06 -0.23 -0.07 0.09 0.04 0.02 52 53 54 A A A Frequencies -- 734.9605 767.7734 770.7036 Red. masses -- 1.7880 4.7939 2.5409 Frc consts -- 0.5691 1.6650 0.8892 IR Inten -- 11.5740 19.2588 25.8779 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 -0.00 0.02 2 9 -0.01 0.00 0.00 -0.08 0.03 0.04 0.00 -0.00 -0.00 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.04 -0.01 0.01 0.00 -0.00 0.00 5 7 0.00 0.01 0.00 0.08 0.09 0.03 -0.00 -0.00 -0.00 6 7 -0.00 -0.01 0.00 -0.06 -0.07 0.01 0.00 0.00 -0.00 7 7 -0.01 -0.00 0.00 -0.11 -0.06 0.01 0.00 0.00 -0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.01 0.01 -0.04 -0.02 9 7 -0.01 -0.01 -0.00 0.02 -0.01 0.02 -0.02 0.02 -0.02 10 6 -0.00 -0.00 0.00 -0.09 -0.06 0.02 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.05 0.00 0.00 0.00 12 6 0.02 0.00 -0.01 0.31 0.19 -0.01 -0.01 -0.00 0.00 13 6 0.01 0.01 -0.01 0.06 0.07 -0.00 -0.00 -0.00 0.00 14 6 0.01 0.01 -0.01 -0.19 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.00 0.01 0.01 -0.04 -0.09 -0.06 0.00 0.01 0.00 16 6 0.01 -0.06 -0.03 -0.02 0.02 0.07 0.03 0.01 -0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.02 0.00 -0.06 -0.13 -0.07 18 6 -0.02 -0.04 -0.01 0.04 0.01 0.03 0.02 0.18 0.04 19 6 0.02 0.03 0.00 0.02 -0.02 0.02 -0.03 -0.03 -0.02 20 6 0.04 0.10 0.01 0.02 -0.03 0.02 -0.09 -0.14 -0.04 21 6 -0.01 -0.04 -0.01 -0.04 0.02 0.02 0.05 0.03 -0.02 22 6 0.03 0.06 0.00 -0.04 0.00 0.01 -0.01 -0.08 -0.03 23 6 -0.05 -0.11 -0.01 -0.01 0.03 -0.01 0.07 0.12 0.03 24 6 0.02 0.06 0.01 -0.00 -0.01 -0.04 -0.03 -0.08 0.03 25 6 -0.03 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.03 0.05 26 6 0.00 -0.00 -0.00 0.06 -0.04 -0.04 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.10 -0.04 -0.03 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.00 -0.01 0.04 0.01 -0.05 -0.00 0.00 0.00 30 6 0.02 -0.01 0.01 0.03 -0.00 -0.03 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.09 0.00 0.01 0.00 0.00 -0.00 33 1 -0.01 -0.01 -0.00 -0.15 -0.14 -0.06 0.00 0.00 0.00 34 1 -0.04 -0.02 -0.02 0.00 -0.00 0.01 0.01 0.00 0.00 35 1 0.00 0.01 0.02 -0.21 -0.04 0.09 -0.00 0.01 0.01 36 1 0.16 0.83 0.29 0.05 0.04 0.02 0.14 0.72 0.25 37 1 -0.08 -0.20 -0.02 -0.03 0.08 -0.02 0.19 0.28 0.05 38 1 0.04 0.12 0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.03 39 1 0.06 0.15 0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.02 40 1 -0.06 -0.15 -0.02 -0.02 0.07 -0.05 0.19 0.31 0.10 41 1 0.00 0.01 -0.01 0.16 -0.02 -0.10 0.00 0.00 0.00 42 1 0.01 -0.00 -0.01 0.08 -0.05 -0.07 -0.00 -0.00 -0.00 43 1 0.02 -0.02 0.00 0.04 -0.03 -0.09 -0.00 -0.00 -0.00 44 1 0.01 0.00 0.01 0.30 0.22 0.09 -0.01 -0.00 -0.00 45 1 0.03 -0.03 -0.02 0.37 0.15 -0.01 -0.01 0.00 0.01 46 1 -0.01 0.01 0.04 0.06 0.08 0.03 0.00 0.01 0.02 47 1 -0.00 0.02 0.05 0.06 -0.29 -0.26 0.00 0.00 0.01 48 1 -0.00 -0.04 -0.01 0.10 0.00 -0.03 0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 776.7213 782.1921 792.9896 Red. masses -- 6.0670 5.6560 3.4759 Frc consts -- 2.1565 2.0389 1.2878 IR Inten -- 26.8854 4.3817 4.7538 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.02 -0.02 0.05 -0.06 0.00 0.03 2 9 -0.22 0.07 0.13 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 -0.12 0.02 0.10 -0.01 0.00 0.01 0.03 -0.01 -0.02 4 8 0.03 -0.03 -0.02 -0.03 0.01 0.01 0.10 -0.03 0.02 5 7 -0.02 -0.09 -0.05 0.02 0.03 0.02 0.00 -0.01 -0.01 6 7 0.02 0.05 -0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.01 7 7 0.06 0.03 -0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 8 7 0.02 -0.01 0.00 0.07 0.01 -0.04 0.15 -0.06 0.03 9 7 -0.01 0.00 -0.01 -0.12 0.07 -0.11 -0.01 0.00 -0.00 10 6 0.05 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 11 6 0.04 0.00 0.03 -0.02 -0.00 -0.01 0.01 0.00 -0.00 12 6 -0.24 0.02 0.15 0.09 0.02 -0.04 -0.03 0.02 0.07 13 6 -0.02 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 -0.00 0.01 -0.03 -0.01 -0.07 0.09 -0.18 0.13 -0.16 15 6 -0.00 0.03 0.02 -0.00 -0.02 0.01 -0.04 -0.02 -0.07 16 6 0.03 0.00 -0.01 0.04 -0.01 0.02 0.20 0.01 -0.04 17 6 -0.01 0.01 0.00 -0.08 0.09 -0.03 -0.07 0.03 0.02 18 6 -0.01 -0.00 0.00 -0.11 0.01 -0.12 -0.05 0.00 0.06 19 6 -0.00 0.00 -0.00 -0.09 0.07 -0.08 0.00 0.01 -0.01 20 6 -0.00 0.01 -0.01 -0.11 0.11 -0.11 0.00 0.02 -0.01 21 6 0.01 -0.01 -0.01 0.22 -0.08 -0.12 0.02 -0.01 -0.03 22 6 0.01 0.00 -0.01 0.18 -0.04 -0.09 0.01 0.01 -0.02 23 6 0.00 -0.01 0.00 0.05 -0.08 0.06 -0.01 -0.02 0.01 24 6 -0.00 0.00 0.01 -0.06 0.03 0.20 0.00 0.01 0.02 25 6 -0.00 -0.00 0.01 -0.08 -0.01 0.24 0.01 -0.00 0.01 26 6 0.16 -0.13 -0.11 0.03 0.03 0.00 -0.06 -0.04 0.01 27 6 0.28 -0.13 -0.06 0.02 -0.01 -0.01 -0.05 0.02 0.02 28 6 -0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 29 6 0.07 0.03 -0.14 0.00 -0.01 -0.02 -0.01 0.01 0.03 30 6 0.05 0.01 -0.11 0.01 -0.00 -0.00 -0.03 0.02 0.00 31 6 0.01 0.03 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.00 32 1 0.05 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.01 33 1 0.05 0.13 0.08 -0.03 -0.05 -0.03 0.01 0.03 0.01 34 1 0.08 -0.07 -0.04 -0.03 -0.02 -0.01 0.07 -0.19 -0.05 35 1 0.02 0.05 -0.01 -0.05 -0.12 0.10 -0.15 0.24 0.06 36 1 -0.02 -0.05 -0.01 -0.10 -0.31 -0.14 -0.09 -0.11 -0.02 37 1 0.01 -0.02 -0.00 0.23 -0.29 0.09 -0.01 -0.06 -0.03 38 1 -0.00 0.00 -0.01 0.03 -0.03 -0.13 -0.03 0.01 -0.03 39 1 -0.01 -0.00 0.01 -0.12 0.03 0.06 -0.01 -0.02 0.01 40 1 0.00 -0.03 0.01 0.14 -0.24 0.27 0.01 -0.09 0.01 41 1 0.47 -0.03 -0.26 0.01 -0.06 -0.05 -0.03 0.10 0.10 42 1 0.19 -0.09 -0.17 0.03 0.03 0.00 -0.06 -0.06 -0.00 43 1 0.07 -0.02 -0.20 0.03 0.03 0.01 -0.07 -0.06 -0.03 44 1 -0.21 0.04 0.12 0.08 0.02 0.01 0.01 0.03 -0.03 45 1 -0.19 0.05 0.17 0.12 -0.01 -0.05 -0.08 0.11 0.09 46 1 0.02 0.07 0.06 0.00 -0.05 -0.11 0.08 0.31 0.38 47 1 0.02 -0.00 0.01 -0.02 -0.03 -0.11 0.13 -0.24 -0.00 48 1 0.03 0.00 0.01 -0.00 0.18 0.07 0.18 -0.42 -0.18 58 59 60 A A A Frequencies -- 826.4949 843.2548 846.0606 Red. masses -- 1.4457 1.4016 1.5792 Frc consts -- 0.5819 0.5872 0.6660 IR Inten -- 32.6585 12.9731 11.7753 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 -0.01 0.01 -0.03 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -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 -0.01 0.02 0.02 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.06 -0.12 -0.11 -0.00 0.01 0.01 12 6 0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 13 6 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 14 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.04 -0.03 0.09 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.11 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.08 -0.04 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 0.02 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.03 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.07 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.06 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.01 -0.33 0.70 0.60 0.02 -0.03 -0.03 34 1 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 35 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 36 1 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.12 -0.02 0.14 37 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.31 0.58 0.07 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.24 0.56 0.04 39 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.12 -0.17 -0.04 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.19 0.01 41 1 -0.05 -0.09 -0.03 -0.01 0.00 0.00 -0.00 0.01 0.01 42 1 0.31 0.55 0.23 -0.01 -0.01 0.00 0.00 0.01 0.00 43 1 0.32 0.58 0.24 0.00 -0.01 -0.00 0.01 0.00 0.00 44 1 0.00 0.02 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 45 1 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 47 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 48 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 61 62 63 A A A Frequencies -- 856.5568 869.4848 889.6673 Red. masses -- 2.9466 1.6818 3.6065 Frc consts -- 1.2737 0.7491 1.6818 IR Inten -- 7.9203 21.5681 9.2954 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.10 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.11 0.11 -0.03 5 7 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.04 0.04 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 8 7 -0.03 -0.00 0.03 0.01 0.01 0.00 0.02 -0.00 -0.01 9 7 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.08 -0.05 11 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.03 12 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.13 -0.15 -0.05 13 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.05 -0.05 0.16 14 6 -0.00 0.03 -0.03 -0.00 -0.01 0.01 0.04 0.05 -0.04 15 6 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.02 0.00 -0.04 16 6 -0.04 -0.00 0.03 0.02 -0.01 -0.01 0.03 0.01 -0.02 17 6 0.14 -0.11 0.22 -0.03 0.05 -0.03 -0.00 -0.02 0.05 18 6 0.07 -0.03 0.05 -0.04 -0.06 -0.03 -0.01 0.00 0.01 19 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.01 0.00 0.05 0.11 0.01 0.00 -0.00 0.00 21 6 0.06 0.04 -0.05 -0.02 -0.04 0.01 -0.00 0.00 0.00 22 6 0.05 0.05 -0.09 -0.01 -0.03 0.02 -0.00 0.00 -0.00 23 6 0.02 -0.00 0.01 0.03 0.08 0.01 -0.00 0.00 -0.00 24 6 -0.11 -0.03 0.04 -0.03 -0.10 -0.02 -0.00 -0.00 -0.00 25 6 -0.08 -0.03 0.06 -0.03 -0.09 -0.03 0.00 -0.00 -0.00 26 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.08 0.10 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.02 29 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.03 0.07 -0.13 30 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.07 0.07 -0.08 31 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 32 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.19 0.33 0.32 33 1 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.00 0.02 -0.02 34 1 -0.01 0.03 0.02 -0.00 -0.00 -0.00 0.10 -0.08 -0.10 35 1 0.02 0.05 -0.04 -0.01 -0.01 0.02 0.07 0.08 -0.07 36 1 0.30 -0.16 0.32 -0.09 -0.03 -0.08 0.02 -0.03 0.07 37 1 -0.08 -0.35 -0.02 0.06 0.16 0.01 -0.01 -0.01 0.00 38 1 -0.20 -0.30 -0.15 0.09 0.16 0.05 -0.01 -0.02 -0.00 39 1 0.05 0.42 0.01 0.31 0.63 0.10 0.01 0.02 0.00 40 1 0.12 0.35 0.12 0.25 0.53 0.06 0.00 0.01 -0.00 41 1 -0.00 0.04 0.02 -0.00 -0.01 -0.01 0.12 -0.06 0.03 42 1 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.06 0.03 -0.14 43 1 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.16 0.06 0.06 44 1 -0.03 0.01 0.03 0.00 0.00 -0.00 0.21 -0.21 -0.40 45 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.16 0.15 0.01 46 1 0.00 0.02 0.04 0.00 0.00 0.00 -0.04 -0.08 0.02 47 1 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.03 0.13 0.17 48 1 0.01 -0.09 -0.04 0.00 0.01 0.01 -0.05 -0.19 -0.09 64 65 66 A A A Frequencies -- 894.2093 898.5270 925.4254 Red. masses -- 1.4888 1.3534 5.2923 Frc consts -- 0.7014 0.6438 2.6704 IR Inten -- 7.9038 18.0606 4.3018 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 -0.01 0.01 -0.03 2 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 3 9 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 4 8 0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 6 7 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 7 7 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.18 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.06 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.03 0.03 0.01 -0.00 -0.02 -0.01 0.00 0.02 -0.00 13 6 0.01 0.01 -0.03 0.02 0.03 0.01 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.07 0.02 15 6 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 0.08 16 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.07 0.01 -0.07 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.16 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.09 -0.13 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.03 -0.07 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.15 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.13 -0.05 -0.06 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.06 26 6 -0.00 0.01 -0.03 0.01 0.02 0.00 0.01 0.01 -0.01 27 6 -0.01 0.02 -0.02 -0.07 -0.11 -0.05 -0.00 0.00 -0.02 28 6 0.01 -0.00 -0.00 0.03 0.05 0.02 0.00 0.00 -0.00 29 6 0.01 -0.02 0.03 -0.02 -0.04 -0.01 -0.00 -0.02 0.01 30 6 0.02 -0.02 0.02 0.02 0.02 0.01 0.01 0.00 0.01 31 6 -0.01 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 -0.00 32 1 -0.33 0.68 0.59 0.00 -0.01 0.00 0.00 0.01 -0.00 33 1 0.04 -0.09 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 -0.02 0.02 0.02 -0.02 0.00 -0.00 -0.01 -0.04 -0.00 35 1 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.05 -0.17 -0.05 36 1 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.11 -0.16 0.50 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.12 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.15 0.16 39 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.17 -0.10 0.04 40 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 -0.02 0.01 -0.01 0.41 0.75 0.31 0.01 0.04 -0.00 42 1 -0.01 -0.01 0.03 0.13 0.24 0.11 0.03 0.06 0.04 43 1 0.04 -0.01 -0.02 -0.09 -0.18 -0.08 -0.02 -0.07 -0.05 44 1 -0.04 0.05 0.08 0.01 -0.03 -0.05 -0.01 0.02 0.04 45 1 0.02 -0.03 0.00 -0.04 -0.00 -0.00 0.05 0.01 0.00 46 1 0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.07 -0.15 47 1 0.01 -0.02 -0.03 -0.00 -0.02 -0.02 -0.05 0.06 -0.08 48 1 0.01 0.04 0.02 0.00 0.02 0.01 -0.05 0.32 0.16 67 68 69 A A A Frequencies -- 937.9651 954.9491 970.1800 Red. masses -- 1.3136 2.6823 1.3306 Frc consts -- 0.6809 1.4412 0.7379 IR Inten -- 1.6824 14.0511 0.1243 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 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 3 9 -0.01 0.00 0.01 -0.06 0.01 0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.07 0.06 -0.00 0.00 -0.00 0.00 5 7 -0.00 -0.01 0.00 0.01 -0.02 0.04 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.01 -0.06 0.03 -0.07 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 8 7 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.01 -0.03 0.01 0.09 -0.12 0.13 0.00 0.00 0.00 13 6 0.02 0.02 0.01 0.04 -0.02 0.05 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.10 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.11 -0.02 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 6 0.01 0.02 -0.00 -0.01 -0.00 -0.11 0.00 0.00 0.00 27 6 -0.03 -0.04 -0.03 0.01 0.08 -0.13 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.05 0.02 -0.09 0.13 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 0.04 -0.02 0.03 -0.00 0.00 -0.00 31 6 0.00 0.02 0.01 -0.03 0.03 -0.01 0.00 -0.00 0.00 32 1 -0.00 -0.01 0.01 -0.05 -0.11 0.06 0.00 0.00 -0.00 33 1 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.02 0.00 -0.00 -0.03 0.02 -0.02 -0.00 0.00 0.00 35 1 -0.02 -0.01 0.01 0.03 0.05 0.03 -0.00 -0.01 -0.01 36 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.27 -0.59 -0.05 38 1 0.00 -0.00 0.01 0.00 0.00 0.00 0.30 0.67 0.08 39 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 0.00 41 1 0.13 0.25 0.09 -0.03 -0.06 -0.26 0.00 0.00 0.00 42 1 -0.30 -0.54 -0.21 0.04 0.05 0.19 -0.00 -0.00 -0.00 43 1 0.32 0.54 0.21 0.12 -0.11 -0.26 -0.00 -0.00 0.00 44 1 0.03 -0.03 -0.07 0.30 -0.09 -0.46 0.00 0.00 -0.00 45 1 -0.06 0.02 0.01 -0.42 0.30 0.20 -0.00 0.00 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 47 1 -0.00 -0.02 -0.02 0.01 -0.04 -0.01 -0.00 0.00 -0.00 48 1 0.00 0.02 0.01 0.02 -0.04 -0.02 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 972.7812 987.1767 989.7658 Red. masses -- 6.4952 3.4951 1.3317 Frc consts -- 3.6214 2.0068 0.7687 IR Inten -- 12.0825 2.2161 0.4686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.02 -0.00 -0.04 -0.01 -0.02 0.00 -0.00 0.00 5 7 0.04 -0.09 0.11 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 7 -0.15 -0.15 0.09 0.02 0.04 -0.02 -0.00 -0.00 0.00 7 7 0.22 0.33 -0.25 0.00 -0.02 0.03 0.00 0.00 -0.00 8 7 0.01 0.00 -0.01 0.03 0.01 -0.03 -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 -0.27 -0.02 -0.12 0.05 0.02 -0.00 -0.00 -0.00 -0.00 11 6 0.16 -0.04 0.14 -0.01 -0.02 0.03 0.00 0.00 -0.00 12 6 0.02 0.01 -0.01 -0.07 -0.04 -0.06 0.00 0.00 0.01 13 6 0.02 0.06 -0.00 0.14 0.17 0.06 -0.01 -0.01 -0.01 14 6 -0.00 0.02 0.03 0.04 0.16 0.19 -0.00 -0.01 -0.01 15 6 -0.00 -0.03 -0.02 -0.04 -0.17 -0.15 0.00 0.01 0.01 16 6 -0.01 -0.01 0.01 -0.07 -0.03 0.08 0.01 0.00 -0.00 17 6 -0.01 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 0.01 -0.01 -0.02 0.03 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.01 0.02 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.01 -0.00 0.05 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 24 6 0.01 -0.00 -0.00 0.05 -0.00 -0.01 0.04 0.10 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.05 -0.11 -0.01 26 6 -0.01 -0.01 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.04 0.01 0.02 0.02 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 29 6 -0.01 0.02 -0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 30 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 31 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.37 -0.25 0.04 0.05 0.03 0.01 -0.00 -0.00 0.00 33 1 -0.25 -0.38 0.30 0.06 0.03 0.01 -0.00 -0.00 -0.00 34 1 -0.00 0.03 0.02 -0.05 0.04 0.00 -0.01 0.01 0.00 35 1 -0.01 0.02 0.05 0.12 0.34 0.37 -0.01 -0.02 -0.01 36 1 0.01 0.00 0.01 0.06 -0.00 0.06 -0.01 -0.01 -0.01 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.02 0.04 -0.00 38 1 0.01 0.00 0.01 0.01 -0.01 0.05 -0.03 -0.05 -0.01 39 1 0.01 0.00 0.00 0.01 -0.10 -0.02 -0.27 -0.59 -0.09 40 1 0.00 -0.01 -0.00 0.05 0.08 0.01 0.29 0.66 0.09 41 1 -0.03 -0.05 0.05 -0.08 -0.13 -0.02 0.00 0.01 0.00 42 1 0.01 0.03 -0.03 0.03 0.04 0.00 -0.00 -0.00 -0.00 43 1 -0.05 -0.02 0.06 -0.04 -0.03 0.01 -0.00 0.00 0.00 44 1 0.02 0.06 0.10 -0.18 -0.16 0.00 0.01 0.01 -0.00 45 1 0.04 -0.13 -0.05 -0.00 -0.20 -0.10 -0.01 0.01 0.01 46 1 0.00 -0.02 -0.02 0.05 0.02 0.05 -0.00 0.00 0.00 47 1 0.00 -0.05 -0.04 0.09 -0.37 -0.19 -0.00 0.01 0.01 48 1 0.01 -0.03 -0.02 0.13 -0.30 -0.19 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1016.8879 1031.8258 1037.3711 Red. masses -- 3.0711 2.0875 2.8335 Frc consts -- 1.8710 1.3095 1.7966 IR Inten -- 8.2103 2.5937 4.2622 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 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 4 8 -0.03 0.03 -0.01 0.05 -0.04 0.00 0.03 -0.02 0.01 5 7 -0.00 0.05 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 6 7 0.08 -0.12 0.18 0.03 -0.02 0.04 -0.01 0.02 -0.03 7 7 -0.02 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.00 -0.01 0.04 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 11 6 0.00 0.06 -0.06 0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 -0.03 0.04 -0.08 -0.02 -0.05 -0.06 0.01 -0.01 -0.02 13 6 -0.09 -0.16 0.10 0.01 0.17 0.11 -0.03 0.03 0.02 14 6 0.06 0.03 0.02 -0.11 0.03 -0.02 -0.03 0.00 -0.02 15 6 -0.00 0.01 -0.06 0.08 -0.00 -0.01 0.03 0.02 -0.01 16 6 -0.01 0.00 0.03 -0.02 -0.00 0.03 -0.01 -0.00 0.03 17 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.02 18 6 -0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.13 -0.04 -0.13 22 6 -0.01 -0.00 0.02 0.02 -0.00 -0.04 -0.10 0.02 0.17 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 24 6 0.02 -0.00 -0.01 -0.04 0.01 0.03 0.13 -0.04 -0.14 25 6 -0.00 -0.00 0.01 0.02 -0.01 -0.03 -0.10 0.02 0.16 26 6 0.04 0.02 0.04 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.03 -0.12 0.01 0.03 -0.04 0.00 0.00 -0.01 28 6 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 29 6 0.02 -0.06 0.12 0.00 -0.03 0.05 -0.00 -0.00 0.01 30 6 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 32 1 0.04 0.17 -0.17 0.02 0.05 -0.04 -0.00 -0.03 0.03 33 1 0.02 0.07 -0.08 0.03 0.04 -0.02 -0.01 -0.03 0.03 34 1 0.19 -0.10 -0.05 0.11 -0.07 -0.01 0.05 -0.04 -0.00 35 1 0.20 0.25 0.10 -0.33 -0.35 -0.25 -0.11 -0.12 -0.07 36 1 0.03 -0.02 0.02 -0.10 0.03 -0.05 0.07 -0.01 0.00 37 1 -0.00 -0.01 -0.01 -0.00 0.01 0.05 0.03 0.02 -0.42 38 1 -0.01 0.00 0.02 0.05 -0.02 -0.04 -0.37 0.16 0.13 39 1 0.01 -0.02 -0.02 -0.03 -0.01 0.07 0.06 0.04 -0.41 40 1 0.00 0.02 0.01 0.06 -0.01 -0.02 -0.39 0.14 0.12 41 1 0.17 0.16 -0.29 0.02 -0.04 -0.18 0.01 -0.00 -0.03 42 1 0.06 -0.12 0.11 0.03 -0.01 0.06 -0.01 0.00 0.01 43 1 0.16 0.07 -0.28 0.05 -0.00 -0.13 0.01 -0.00 -0.02 44 1 -0.19 -0.06 0.18 -0.12 -0.16 -0.04 0.00 0.00 0.01 45 1 0.29 0.01 -0.04 0.01 -0.10 -0.07 0.01 -0.02 -0.02 46 1 -0.00 0.07 0.16 -0.12 -0.36 -0.21 -0.05 -0.11 -0.03 47 1 0.05 -0.01 0.13 -0.15 0.37 0.21 -0.05 0.16 0.13 48 1 0.05 -0.28 -0.15 -0.23 -0.02 -0.02 -0.08 -0.07 -0.04 76 77 78 A A A Frequencies -- 1043.0272 1066.9494 1084.8804 Red. masses -- 3.1746 2.5291 2.3744 Frc consts -- 2.0348 1.6963 1.6466 IR Inten -- 63.8612 33.2924 39.8294 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 4 8 -0.02 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.02 0.00 5 7 0.02 0.01 -0.04 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 6 7 0.08 -0.13 0.20 -0.01 0.02 -0.03 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 -0.00 8 7 -0.03 0.00 0.01 -0.03 0.01 -0.02 -0.15 -0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.06 -0.04 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.15 -0.16 -0.00 -0.06 0.06 0.00 -0.01 0.01 12 6 -0.03 -0.08 0.09 -0.01 0.03 -0.06 0.01 -0.02 -0.03 13 6 0.12 0.10 -0.03 0.13 0.03 0.08 -0.02 0.08 0.04 14 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.05 -0.02 -0.06 -0.01 15 6 -0.04 -0.02 0.06 -0.06 -0.03 0.09 -0.02 0.03 0.00 16 6 0.04 0.01 -0.06 0.08 0.02 -0.13 0.12 0.01 -0.06 17 6 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.07 0.00 -0.05 18 6 0.00 -0.01 0.02 0.01 -0.02 0.06 -0.05 0.03 -0.07 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.00 0.01 0.04 -0.02 0.04 -0.09 0.05 -0.08 21 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.03 0.01 0.03 22 6 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 24 6 0.01 -0.00 -0.02 -0.02 0.01 -0.01 0.05 -0.02 0.01 25 6 -0.02 0.01 0.03 -0.02 0.00 0.03 0.02 -0.00 -0.05 26 6 -0.03 -0.02 -0.04 0.02 -0.08 0.10 -0.01 -0.02 0.01 27 6 0.01 -0.01 0.05 -0.05 0.06 -0.05 0.00 0.01 -0.01 28 6 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.01 0.02 -0.05 0.02 -0.04 0.06 0.00 -0.01 0.01 30 6 0.01 -0.01 0.02 -0.05 0.05 -0.05 -0.00 0.01 -0.01 31 6 -0.00 0.01 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 32 1 0.05 0.20 -0.21 -0.00 -0.02 0.04 -0.00 -0.01 0.01 33 1 0.18 0.29 -0.24 -0.07 -0.11 0.10 -0.01 -0.01 0.01 34 1 -0.15 0.08 0.01 0.04 -0.02 -0.03 0.06 -0.07 -0.02 35 1 -0.05 -0.06 0.01 0.05 0.02 -0.07 -0.17 -0.17 0.22 36 1 0.00 0.00 -0.01 -0.12 0.04 -0.05 0.69 -0.25 0.25 37 1 0.01 0.01 -0.08 0.00 0.02 -0.10 0.02 -0.07 0.22 38 1 -0.07 0.03 0.01 -0.06 0.03 -0.03 0.07 -0.03 0.06 39 1 0.00 0.02 -0.07 -0.03 0.02 -0.06 0.09 -0.05 0.11 40 1 -0.09 0.02 0.02 -0.09 0.05 0.02 0.12 -0.05 -0.04 41 1 -0.11 -0.10 0.16 0.08 0.04 -0.31 0.04 -0.01 -0.10 42 1 -0.03 0.07 -0.04 0.28 -0.17 0.05 0.02 -0.01 0.01 43 1 -0.07 -0.04 0.13 -0.00 0.06 -0.15 0.02 0.01 -0.05 44 1 -0.02 -0.19 -0.24 -0.16 -0.10 0.06 -0.01 -0.04 -0.02 45 1 -0.29 0.07 0.10 0.20 -0.08 -0.07 0.00 -0.03 -0.03 46 1 0.06 0.10 -0.07 0.09 0.15 -0.09 -0.00 0.09 0.12 47 1 0.02 -0.19 -0.25 0.03 -0.26 -0.34 0.02 0.00 0.06 48 1 0.07 0.28 0.15 0.10 0.41 0.22 0.03 -0.07 -0.03 79 80 81 A A A Frequencies -- 1110.1149 1121.1174 1139.3966 Red. masses -- 2.4432 2.1715 1.9894 Frc consts -- 1.7740 1.6081 1.5217 IR Inten -- 27.4334 9.6727 4.1975 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 -0.01 -0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 3 9 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.00 4 8 -0.04 0.02 -0.01 0.04 -0.00 0.01 0.05 -0.04 0.01 5 7 0.01 -0.01 -0.00 0.01 -0.01 0.03 0.02 -0.01 0.04 6 7 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.06 -0.02 0.02 -0.01 -0.01 0.04 -0.06 0.04 -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 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.02 -0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 12 6 -0.02 0.02 0.05 0.00 -0.00 0.04 0.01 -0.04 -0.00 13 6 0.14 0.00 -0.08 -0.09 -0.07 -0.09 -0.11 0.08 -0.02 14 6 -0.02 -0.11 -0.05 -0.02 0.20 0.03 0.04 -0.06 0.09 15 6 -0.00 0.10 -0.02 0.06 -0.12 0.02 -0.01 0.02 -0.05 16 6 -0.09 -0.00 0.14 0.01 -0.04 -0.02 0.07 0.03 -0.09 17 6 -0.01 0.01 -0.02 0.02 0.00 -0.03 -0.01 -0.02 0.05 18 6 -0.00 0.01 -0.03 -0.02 0.01 -0.00 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 20 6 -0.03 0.02 -0.03 -0.02 0.01 -0.01 0.06 -0.03 0.01 21 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 22 6 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 24 6 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.04 0.02 -0.00 25 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.04 26 6 0.03 -0.05 0.04 0.03 -0.00 0.04 0.00 0.00 0.01 27 6 -0.07 0.05 -0.02 -0.04 0.03 -0.03 -0.01 0.02 -0.03 28 6 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 29 6 0.05 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.07 0.05 -0.01 -0.04 0.03 -0.00 -0.03 0.01 0.01 31 6 0.05 -0.03 0.02 0.04 -0.03 0.01 0.01 -0.01 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 0.02 33 1 0.02 0.03 -0.03 0.07 0.08 -0.07 0.07 0.09 -0.06 34 1 -0.20 0.12 0.01 -0.03 0.03 0.01 -0.02 -0.01 0.02 35 1 0.03 -0.06 -0.13 -0.04 0.12 -0.11 -0.13 -0.14 0.45 36 1 0.08 -0.04 0.02 0.20 -0.05 0.07 -0.32 0.11 -0.10 37 1 0.01 -0.01 0.05 0.02 -0.02 0.07 -0.06 0.05 -0.16 38 1 0.02 -0.01 0.02 -0.02 0.01 0.00 0.09 -0.05 0.02 39 1 0.03 -0.01 0.02 0.03 -0.02 0.05 -0.09 0.06 -0.14 40 1 0.06 -0.03 -0.01 -0.00 -0.00 -0.02 0.02 -0.03 0.04 41 1 -0.03 0.05 -0.13 0.03 0.07 -0.13 0.08 0.03 -0.18 42 1 0.58 -0.31 -0.04 0.41 -0.23 -0.02 0.35 -0.19 -0.02 43 1 -0.23 0.02 0.26 -0.17 0.01 0.22 -0.14 -0.00 0.21 44 1 -0.00 0.01 -0.03 0.13 0.16 0.03 0.13 0.13 0.02 45 1 -0.08 -0.04 0.02 -0.14 -0.05 0.00 -0.16 -0.13 -0.06 46 1 -0.05 0.08 0.20 0.02 -0.30 -0.38 -0.02 0.08 0.18 47 1 0.04 0.10 0.21 -0.10 0.05 -0.20 0.03 0.01 0.14 48 1 -0.01 -0.26 -0.13 -0.12 0.29 0.14 0.05 -0.20 -0.11 82 83 84 A A A Frequencies -- 1155.6738 1157.9571 1170.3575 Red. masses -- 1.4479 1.6141 1.9828 Frc consts -- 1.1394 1.2752 1.6001 IR Inten -- 6.0818 30.3670 19.4455 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 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 5 7 -0.00 0.00 -0.00 -0.03 0.03 -0.05 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.02 0.03 0.01 0.00 7 7 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.07 -0.09 8 7 -0.00 -0.01 0.04 -0.02 0.00 0.00 0.01 -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 0.01 0.01 -0.00 0.11 -0.09 0.16 11 6 -0.00 -0.00 0.00 -0.01 -0.05 0.05 -0.08 0.04 -0.10 12 6 -0.00 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 13 6 0.02 -0.01 -0.01 0.00 -0.03 0.08 -0.01 0.02 0.01 14 6 -0.01 0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 15 6 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.01 0.02 0.03 0.01 -0.03 -0.01 -0.00 0.01 17 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 0.00 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.07 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.03 -0.02 0.07 0.00 -0.00 0.01 0.00 -0.00 -0.00 26 6 0.00 -0.01 0.01 0.01 0.04 -0.13 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.05 -0.01 -0.03 0.01 -0.00 -0.00 29 6 -0.01 0.00 0.00 0.04 -0.01 -0.03 0.00 -0.00 0.00 30 6 0.00 0.00 -0.01 -0.03 -0.01 0.06 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 32 1 0.00 0.01 -0.01 0.03 0.05 -0.03 -0.04 -0.47 0.51 33 1 -0.00 -0.01 0.00 -0.10 -0.12 0.09 -0.56 -0.32 0.07 34 1 0.01 0.00 -0.00 0.17 -0.09 -0.03 0.01 -0.01 0.00 35 1 0.01 0.02 -0.09 -0.03 -0.00 0.02 0.03 0.01 -0.04 36 1 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 37 1 -0.19 0.11 -0.32 -0.02 0.01 -0.03 -0.00 0.00 0.00 38 1 0.41 -0.20 0.16 0.03 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.19 0.15 -0.43 -0.02 0.01 -0.03 0.00 -0.00 0.00 40 1 0.48 -0.23 0.14 0.02 -0.01 0.01 0.01 -0.00 0.00 41 1 -0.00 -0.00 0.00 -0.24 -0.03 0.38 -0.02 -0.01 0.02 42 1 -0.07 0.03 0.01 0.30 -0.14 -0.05 0.00 -0.00 0.00 43 1 0.04 0.01 -0.07 -0.30 -0.06 0.53 -0.02 -0.00 0.03 44 1 -0.01 -0.01 -0.00 -0.14 -0.20 -0.07 -0.07 -0.05 0.00 45 1 0.01 0.01 0.01 0.21 0.24 0.09 -0.06 -0.05 -0.02 46 1 0.01 -0.03 -0.06 -0.01 -0.04 -0.02 0.01 0.03 -0.00 47 1 -0.01 -0.00 -0.04 -0.01 0.03 0.03 0.01 -0.03 -0.03 48 1 -0.01 0.06 0.03 -0.02 -0.00 -0.00 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1185.4055 1213.9759 1216.0683 Red. masses -- 2.5048 1.6946 1.8460 Frc consts -- 2.0737 1.4714 1.6085 IR Inten -- 10.2838 16.0167 57.8476 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 -0.01 -0.01 0.00 0.01 -0.05 0.02 0.03 3 9 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.04 0.01 0.02 4 8 -0.03 0.04 -0.01 -0.01 0.00 -0.00 -0.03 0.01 -0.00 5 7 -0.02 0.02 -0.05 0.01 -0.01 0.02 0.04 -0.04 0.05 6 7 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 7 7 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 -0.06 0.02 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.04 -0.03 0.04 -0.01 0.01 -0.01 10 6 0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 -0.02 -0.02 0.02 0.00 0.01 -0.01 0.01 0.04 -0.04 12 6 -0.02 0.04 0.06 -0.01 0.01 -0.00 -0.02 0.02 -0.01 13 6 0.15 -0.12 -0.12 0.02 -0.01 0.01 0.04 -0.02 0.02 14 6 -0.11 0.02 0.12 -0.01 -0.01 0.01 -0.03 -0.02 0.03 15 6 0.10 -0.00 -0.05 0.01 0.00 -0.00 0.02 0.01 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 -0.00 0.02 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.01 0.00 -0.01 20 6 0.02 -0.01 0.01 0.03 -0.02 0.03 0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.04 -0.01 -0.04 -0.01 0.00 0.02 22 6 -0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.00 0.00 23 6 -0.00 0.00 -0.01 -0.13 0.08 -0.12 0.04 -0.03 0.04 24 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 -0.01 25 6 -0.00 0.00 0.01 -0.02 0.00 0.06 0.01 -0.00 -0.02 26 6 0.01 -0.01 0.04 0.02 -0.01 -0.00 0.08 -0.04 0.00 27 6 -0.02 -0.01 0.03 -0.01 0.01 -0.01 -0.05 0.04 -0.02 28 6 -0.03 0.00 0.02 0.02 -0.00 -0.02 0.07 -0.01 -0.06 29 6 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.03 30 6 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.03 -0.04 31 6 -0.01 -0.00 0.02 0.03 -0.01 -0.01 0.12 -0.05 -0.04 32 1 0.03 0.00 0.02 -0.02 -0.03 0.02 -0.05 -0.08 0.06 33 1 -0.16 -0.14 0.07 0.05 0.05 -0.03 0.13 0.14 -0.09 34 1 -0.22 0.12 0.01 0.06 -0.03 -0.01 0.15 -0.07 -0.02 35 1 -0.25 -0.07 0.38 0.02 0.03 0.00 0.01 0.05 0.07 36 1 -0.01 -0.00 0.01 0.18 -0.07 0.09 -0.03 0.01 -0.02 37 1 -0.01 0.01 -0.03 -0.04 0.05 -0.30 0.01 -0.02 0.10 38 1 0.00 0.00 -0.01 0.55 -0.25 0.06 -0.21 0.10 -0.03 39 1 -0.01 0.01 -0.01 0.11 -0.12 0.50 -0.05 0.05 -0.19 40 1 -0.05 0.01 0.00 -0.23 0.10 0.03 0.08 -0.03 -0.01 41 1 0.04 0.01 -0.04 -0.12 -0.00 0.17 -0.40 -0.01 0.57 42 1 -0.10 0.06 0.00 -0.07 0.03 0.01 -0.23 0.11 0.05 43 1 0.13 0.03 -0.23 0.00 0.01 -0.03 0.01 0.03 -0.09 44 1 -0.13 -0.17 -0.09 0.03 0.07 0.05 0.06 0.16 0.11 45 1 0.09 0.22 0.14 -0.04 -0.11 -0.05 -0.09 -0.29 -0.12 46 1 -0.11 -0.31 -0.05 -0.01 -0.02 0.00 -0.03 -0.06 0.01 47 1 -0.06 0.28 0.23 0.00 0.02 0.02 -0.00 0.06 0.06 48 1 -0.17 -0.17 -0.10 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 88 89 90 A A A Frequencies -- 1231.1560 1234.5911 1240.7963 Red. masses -- 2.0094 1.9261 2.2073 Frc consts -- 1.7945 1.7297 2.0023 IR Inten -- 24.3386 6.2215 13.8310 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 0.05 -0.01 -0.03 -0.03 0.01 0.02 0.04 -0.01 -0.03 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 5 7 -0.01 -0.04 0.04 0.03 0.04 -0.02 0.13 0.02 0.06 6 7 0.03 0.02 -0.01 -0.05 -0.03 0.00 -0.10 -0.02 -0.03 7 7 -0.04 0.01 -0.04 0.05 -0.02 0.05 0.05 -0.04 0.07 8 7 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.00 -0.00 0.01 9 7 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 10 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.02 -0.02 11 6 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.07 -0.09 12 6 -0.00 0.03 -0.03 -0.01 -0.03 0.02 -0.08 -0.02 -0.02 13 6 0.07 -0.04 0.05 -0.06 0.04 -0.03 0.06 -0.04 0.05 14 6 -0.03 -0.02 0.01 0.03 -0.00 0.01 -0.03 -0.00 0.00 15 6 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 16 6 -0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 17 6 -0.06 0.03 -0.04 -0.07 0.03 -0.04 0.01 -0.00 0.00 18 6 -0.05 0.00 0.02 -0.04 0.01 0.01 0.00 -0.00 0.00 19 6 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.06 -0.04 0.07 0.06 -0.03 0.07 -0.00 0.00 -0.01 21 6 0.03 -0.02 0.02 0.04 -0.02 0.02 -0.02 0.01 -0.01 22 6 -0.03 0.02 -0.04 -0.03 0.02 -0.04 0.01 -0.01 0.01 23 6 -0.04 0.02 -0.03 -0.06 0.04 -0.05 0.03 -0.02 0.03 24 6 -0.05 0.03 -0.03 -0.05 0.03 -0.04 0.01 -0.01 0.01 25 6 0.05 -0.03 0.03 0.05 -0.03 0.04 -0.01 0.01 -0.02 26 6 -0.02 0.03 -0.03 0.00 -0.01 0.02 -0.00 0.01 -0.02 27 6 0.04 -0.03 0.01 -0.02 0.02 -0.01 0.03 -0.02 0.01 28 6 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 29 6 0.02 0.01 -0.04 -0.01 -0.01 0.03 0.01 0.01 -0.04 30 6 -0.01 -0.01 0.04 0.01 0.01 -0.03 -0.01 -0.01 0.04 31 6 -0.12 0.04 0.05 0.08 -0.03 -0.04 -0.10 0.04 0.05 32 1 -0.11 -0.24 0.21 0.13 0.30 -0.26 0.15 0.37 -0.33 33 1 0.29 0.25 -0.12 -0.36 -0.28 0.12 -0.44 -0.27 0.08 34 1 0.15 -0.06 -0.02 -0.14 0.07 0.02 0.23 -0.12 -0.03 35 1 0.04 0.06 -0.03 0.03 -0.01 -0.01 0.01 0.06 -0.00 36 1 0.42 -0.17 0.20 0.37 -0.15 0.18 -0.03 0.01 -0.02 37 1 0.06 -0.04 0.09 0.09 -0.06 0.15 -0.05 0.03 -0.11 38 1 -0.20 0.10 -0.07 -0.20 0.10 -0.08 0.05 -0.02 0.02 39 1 -0.13 0.09 -0.27 -0.12 0.09 -0.25 0.02 -0.02 0.04 40 1 0.21 -0.09 0.06 0.25 -0.13 0.08 -0.11 0.06 -0.03 41 1 0.09 -0.02 -0.08 -0.03 0.02 -0.01 0.02 -0.02 0.02 42 1 0.16 -0.07 -0.05 -0.11 0.05 0.04 0.16 -0.07 -0.05 43 1 0.01 -0.01 -0.00 -0.03 -0.00 0.05 0.04 0.01 -0.07 44 1 0.04 0.15 0.14 -0.02 -0.09 -0.09 0.02 0.17 0.15 45 1 -0.03 -0.17 -0.09 -0.02 0.07 0.05 -0.16 -0.33 -0.14 46 1 -0.02 -0.05 -0.00 0.01 0.05 0.03 -0.01 -0.05 -0.02 47 1 -0.00 0.04 0.04 0.01 -0.03 -0.01 -0.01 0.03 0.02 48 1 -0.03 -0.02 -0.01 0.03 -0.01 -0.01 -0.03 0.00 0.00 91 92 93 A A A Frequencies -- 1244.0652 1267.3427 1310.5493 Red. masses -- 1.8532 1.5488 5.8140 Frc consts -- 1.6899 1.4657 5.8835 IR Inten -- 2.6547 20.8273 20.7716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.01 -0.00 -0.01 -0.02 0.00 0.03 0.07 -0.02 -0.05 3 9 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.15 0.05 0.09 4 8 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.02 5 7 0.01 -0.00 0.01 0.03 -0.01 0.03 -0.04 -0.00 -0.02 6 7 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 8 7 -0.02 -0.00 0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.04 -0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 0.02 11 6 -0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.01 0.01 12 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.00 0.00 13 6 0.02 -0.01 0.01 0.05 -0.03 0.03 -0.00 0.01 -0.05 14 6 -0.01 0.01 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.00 15 6 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.01 16 6 0.01 -0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.00 0.01 17 6 0.07 -0.03 0.03 0.01 -0.00 0.00 0.01 0.00 -0.01 18 6 0.05 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 19 6 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.08 0.04 -0.07 -0.01 0.01 -0.01 -0.03 0.01 0.01 21 6 0.06 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.02 22 6 -0.04 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 23 6 -0.12 0.07 -0.12 -0.00 0.00 -0.00 -0.01 0.00 0.01 24 6 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.01 25 6 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 -0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.06 0.04 -0.01 -0.07 -0.05 0.22 27 6 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.06 -0.02 -0.04 28 6 -0.00 0.00 -0.00 0.03 -0.04 0.05 0.36 -0.13 -0.16 29 6 0.00 0.00 -0.01 0.02 -0.02 0.03 0.14 -0.04 -0.10 30 6 -0.01 0.00 0.01 0.05 -0.02 -0.02 -0.17 0.11 -0.05 31 6 -0.02 0.01 0.02 0.04 0.03 -0.13 -0.14 0.02 0.14 32 1 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.07 0.08 -0.05 33 1 -0.02 -0.00 -0.00 0.02 0.03 -0.03 -0.01 -0.00 0.02 34 1 0.07 -0.03 -0.01 0.01 -0.00 -0.00 -0.34 0.18 0.03 35 1 -0.04 -0.01 0.03 0.07 0.13 -0.00 -0.10 -0.15 -0.02 36 1 -0.43 0.16 -0.22 -0.04 0.01 -0.02 0.03 -0.00 0.00 37 1 0.24 -0.15 0.54 0.01 -0.00 0.02 -0.01 0.01 -0.04 38 1 -0.08 0.03 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 39 1 0.05 -0.03 0.09 0.01 -0.01 0.02 0.02 -0.01 0.02 40 1 0.44 -0.21 0.11 0.02 -0.01 0.00 0.06 -0.03 0.00 41 1 -0.02 -0.01 0.04 0.28 0.04 -0.46 0.11 -0.02 -0.09 42 1 0.05 -0.02 -0.01 -0.38 0.19 0.06 -0.40 0.26 -0.09 43 1 0.03 0.01 -0.05 -0.29 -0.08 0.57 -0.30 0.11 0.13 44 1 0.00 0.03 0.03 -0.02 0.04 0.04 0.06 0.06 0.03 45 1 -0.02 -0.05 -0.02 -0.01 -0.13 -0.06 -0.05 0.02 0.00 46 1 -0.00 -0.02 -0.02 -0.02 -0.06 -0.01 0.01 0.05 0.01 47 1 -0.01 0.01 -0.00 -0.01 0.05 0.03 0.00 -0.02 0.01 48 1 -0.01 0.01 0.01 -0.05 -0.01 -0.00 0.04 0.01 0.00 94 95 96 A A A Frequencies -- 1314.8793 1318.1100 1332.9980 Red. masses -- 2.9415 4.1677 1.4366 Frc consts -- 2.9964 4.2663 1.5040 IR Inten -- 31.3924 12.2113 7.4146 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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 4 8 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.04 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 6 7 -0.16 -0.07 -0.01 0.01 0.00 -0.00 0.02 0.00 0.01 7 7 -0.06 0.09 -0.14 0.00 -0.00 0.01 0.02 -0.00 0.01 8 7 0.00 0.00 -0.00 0.02 0.04 -0.13 0.00 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.22 -0.03 0.16 -0.01 0.00 -0.01 -0.02 0.00 -0.01 11 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.00 12 6 0.05 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 13 6 0.01 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 0.02 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.03 -0.07 -0.09 -0.06 15 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.06 -0.02 0.02 16 6 0.00 0.00 -0.00 -0.02 0.02 -0.03 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.12 -0.01 -0.04 -0.01 0.00 0.00 18 6 -0.00 -0.00 0.01 -0.09 -0.07 0.26 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.25 0.09 0.14 0.02 -0.00 -0.02 21 6 -0.00 0.00 -0.00 -0.00 0.02 -0.14 0.00 -0.00 0.01 22 6 0.00 -0.00 0.00 0.11 -0.05 0.02 -0.01 0.01 0.00 23 6 -0.00 0.00 0.00 -0.06 0.01 0.11 0.01 -0.00 -0.02 24 6 0.00 -0.00 -0.00 0.04 -0.00 -0.11 0.00 -0.00 0.01 25 6 0.00 -0.00 -0.00 0.06 -0.02 -0.05 -0.01 0.01 0.00 26 6 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.01 0.00 27 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.00 -0.03 28 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 29 6 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 30 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 31 6 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.04 32 1 0.50 0.53 -0.34 -0.02 -0.02 0.01 -0.03 -0.03 0.02 33 1 0.23 0.14 -0.04 -0.01 -0.00 0.00 -0.05 -0.04 0.02 34 1 0.04 -0.02 -0.00 -0.12 0.08 0.03 -0.20 0.10 0.02 35 1 0.08 0.12 0.03 0.11 0.12 0.02 0.40 0.71 0.31 36 1 -0.00 -0.00 -0.00 0.15 -0.02 -0.04 -0.01 -0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.10 0.09 -0.42 0.01 -0.01 0.04 38 1 0.00 -0.00 0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 39 1 0.00 -0.00 0.01 0.15 -0.10 0.23 -0.01 0.00 -0.01 40 1 0.01 -0.00 0.00 0.54 -0.24 0.02 -0.03 0.01 0.00 41 1 -0.01 0.00 0.00 -0.03 -0.00 0.05 -0.02 -0.02 0.04 42 1 0.01 -0.01 0.01 0.08 -0.05 0.00 0.08 -0.04 -0.01 43 1 0.01 -0.01 0.01 0.04 -0.01 -0.04 0.03 0.01 -0.05 44 1 0.21 0.23 0.08 0.00 0.01 0.01 0.09 0.13 0.07 45 1 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.07 0.02 46 1 -0.01 -0.03 -0.01 -0.01 -0.02 0.04 0.00 -0.14 -0.07 47 1 -0.01 0.03 0.01 -0.00 0.03 0.04 -0.07 0.17 0.01 48 1 -0.03 0.01 0.01 -0.03 -0.00 -0.01 -0.15 0.09 0.06 97 98 99 A A A Frequencies -- 1338.6450 1351.7392 1359.3703 Red. masses -- 1.9631 5.0545 3.1673 Frc consts -- 2.0727 5.4415 3.4484 IR Inten -- 4.2924 0.2427 1.8683 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 0.01 0.00 -0.00 0.03 -0.01 -0.02 5 7 -0.00 0.00 -0.00 0.16 -0.01 0.10 0.15 0.01 0.08 6 7 0.00 0.00 0.00 -0.07 0.00 -0.05 -0.05 0.01 -0.04 7 7 0.00 -0.00 0.00 -0.11 -0.01 -0.05 -0.11 -0.01 -0.05 8 7 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 -0.06 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.01 -0.03 0.02 11 6 -0.00 -0.00 0.00 0.08 0.03 0.01 0.09 0.02 0.02 12 6 0.00 -0.00 0.00 -0.06 0.02 -0.03 -0.06 -0.01 -0.02 13 6 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.04 0.02 0.01 14 6 -0.00 -0.00 -0.01 0.00 0.02 0.03 -0.00 -0.01 0.00 15 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 16 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 17 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 -0.03 18 6 0.02 0.01 -0.04 -0.01 -0.01 0.04 -0.03 -0.03 0.13 19 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 0.02 0.02 -0.00 -0.05 0.03 0.01 -0.10 21 6 -0.02 0.02 -0.09 -0.00 -0.00 0.01 0.00 -0.00 0.01 22 6 0.05 -0.02 -0.02 -0.03 0.01 0.00 -0.06 0.03 0.01 23 6 -0.14 0.04 0.18 0.00 -0.00 -0.01 0.02 -0.00 -0.02 24 6 0.01 0.00 -0.06 0.01 -0.01 0.03 0.03 -0.02 0.06 25 6 0.10 -0.04 0.01 -0.02 0.01 0.00 -0.04 0.02 -0.00 26 6 0.00 -0.00 0.00 -0.19 0.12 -0.03 0.08 -0.06 0.02 27 6 -0.00 -0.00 0.00 0.10 0.02 -0.18 -0.03 -0.02 0.09 28 6 -0.00 0.00 -0.00 0.08 -0.12 0.17 -0.04 0.07 -0.12 29 6 0.00 -0.00 -0.00 -0.17 0.10 -0.02 0.08 -0.05 0.01 30 6 -0.00 0.00 0.00 0.07 0.02 -0.15 -0.04 -0.01 0.09 31 6 -0.00 0.00 -0.00 0.09 -0.13 0.19 -0.04 0.06 -0.09 32 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.00 0.02 -0.02 33 1 -0.00 -0.00 0.00 0.20 0.12 -0.03 0.17 0.08 0.00 34 1 0.01 -0.01 -0.01 -0.19 0.10 0.03 -0.35 0.19 0.03 35 1 0.01 0.04 0.05 -0.03 -0.13 -0.21 0.10 0.14 0.02 36 1 -0.09 0.02 -0.03 0.03 -0.01 0.00 0.11 -0.03 0.01 37 1 0.15 -0.12 0.42 0.04 -0.03 0.13 0.07 -0.05 0.20 38 1 0.42 -0.19 0.03 0.13 -0.06 0.03 0.25 -0.13 0.06 39 1 -0.12 0.13 -0.49 -0.03 0.03 -0.10 -0.04 0.04 -0.17 40 1 -0.40 0.18 -0.08 -0.08 0.04 -0.01 -0.10 0.05 -0.02 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.08 0.01 -0.02 0.02 42 1 -0.00 0.00 0.00 0.17 -0.08 -0.05 0.01 -0.01 0.02 43 1 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.00 -0.05 44 1 0.01 0.01 0.00 -0.36 -0.38 -0.08 -0.33 -0.38 -0.10 45 1 -0.00 -0.00 -0.00 0.22 0.18 0.07 0.22 0.26 0.11 46 1 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.01 0.00 0.01 47 1 -0.01 0.01 -0.00 0.02 -0.04 0.01 -0.02 0.04 0.01 48 1 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.01 100 101 102 A A A Frequencies -- 1361.2185 1391.8589 1396.1138 Red. masses -- 2.7889 1.4697 1.4578 Frc consts -- 3.0447 1.6775 1.6741 IR Inten -- 9.9003 16.0610 9.4029 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 -0.01 4 8 -0.01 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 5 7 -0.11 -0.01 -0.05 -0.01 -0.01 -0.02 0.02 0.02 0.02 6 7 0.04 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.09 0.01 0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.01 0.03 -0.09 0.01 0.01 -0.04 0.00 0.01 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.01 0.02 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 11 6 -0.07 -0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 12 6 0.04 -0.00 0.01 0.05 0.09 0.05 -0.06 -0.09 -0.05 13 6 0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.04 -0.00 0.00 14 6 0.00 0.00 0.06 0.03 0.01 -0.11 0.04 0.03 -0.08 15 6 -0.02 0.02 -0.02 0.01 -0.02 0.03 0.00 0.00 0.03 16 6 0.01 0.00 -0.02 -0.04 -0.00 0.06 -0.03 -0.01 0.06 17 6 0.03 0.01 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.05 -0.05 0.20 -0.01 -0.01 0.04 -0.01 -0.01 0.03 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.01 21 6 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.09 0.04 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.00 23 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.05 -0.04 0.09 0.01 -0.01 0.02 0.01 -0.00 0.01 25 6 -0.06 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 26 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.02 27 6 0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.03 0.01 0.00 28 6 -0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.02 0.04 29 6 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 0.02 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 -0.00 -0.02 0.01 0.02 0.03 -0.02 -0.02 -0.03 0.02 33 1 -0.13 -0.05 -0.01 -0.01 -0.02 0.02 0.03 0.03 -0.01 34 1 0.05 -0.02 0.00 0.23 -0.11 -0.02 0.15 -0.07 -0.01 35 1 0.03 -0.12 -0.34 -0.18 0.01 0.61 -0.28 -0.17 0.48 36 1 0.16 -0.05 0.01 0.05 -0.02 0.01 0.04 -0.01 0.01 37 1 0.10 -0.08 0.31 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 0.39 -0.19 0.09 0.07 -0.03 0.01 0.04 -0.02 0.00 39 1 -0.06 0.06 -0.26 -0.01 0.01 -0.05 -0.01 0.01 -0.03 40 1 -0.14 0.08 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.04 42 1 0.01 -0.01 0.00 -0.03 0.02 -0.00 -0.09 0.05 0.00 43 1 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.03 0.01 0.03 44 1 0.26 0.32 0.10 -0.18 -0.35 -0.27 0.21 0.38 0.24 45 1 -0.16 -0.16 -0.07 -0.17 -0.41 -0.15 0.24 0.44 0.18 46 1 -0.03 0.02 0.07 0.06 0.01 -0.08 0.01 -0.04 -0.13 47 1 0.05 -0.06 0.03 -0.07 0.08 -0.06 -0.00 -0.04 -0.12 48 1 0.03 -0.06 -0.04 -0.02 0.06 0.05 0.01 -0.05 0.01 103 104 105 A A A Frequencies -- 1405.3610 1421.4375 1441.6909 Red. masses -- 3.7996 1.2175 2.2080 Frc consts -- 4.4214 1.4493 2.7039 IR Inten -- 13.2586 5.9765 7.3011 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 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.04 5 7 -0.02 0.08 -0.11 -0.00 0.01 -0.00 0.05 0.04 -0.01 6 7 0.14 0.12 -0.05 0.01 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.16 -0.03 -0.06 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -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 -0.17 -0.18 0.11 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.24 0.03 0.11 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.04 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 13 6 0.02 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.07 -0.09 14 6 -0.01 -0.00 0.03 0.01 0.01 -0.00 -0.02 -0.04 0.05 15 6 -0.00 0.02 0.00 -0.00 -0.10 -0.08 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.01 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 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 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 26 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.09 -0.02 -0.08 27 6 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.09 0.04 0.02 28 6 0.00 -0.01 0.02 -0.00 -0.00 0.01 0.02 -0.06 0.12 29 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.08 -0.01 -0.07 30 6 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.08 0.04 0.01 31 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.09 32 1 0.01 0.27 -0.31 -0.00 0.01 -0.01 -0.02 -0.07 0.07 33 1 -0.21 -0.37 0.31 -0.01 -0.01 0.01 0.10 0.06 -0.02 34 1 0.20 -0.10 -0.02 0.00 -0.01 -0.01 0.57 -0.31 -0.05 35 1 0.04 0.00 -0.11 -0.05 -0.06 0.03 0.26 0.23 -0.24 36 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 38 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.01 -0.00 39 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.04 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 41 1 0.00 0.01 -0.03 -0.01 0.00 -0.00 0.05 0.07 -0.24 42 1 -0.05 0.03 -0.00 -0.02 0.01 0.00 -0.25 0.17 -0.06 43 1 -0.02 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.06 -0.13 44 1 0.18 0.25 0.12 0.04 0.08 0.05 -0.04 -0.14 -0.18 45 1 -0.30 -0.17 -0.05 0.01 0.04 0.02 0.07 0.08 0.07 46 1 -0.04 -0.06 -0.02 0.20 0.38 0.40 -0.03 -0.03 0.07 47 1 0.04 -0.06 -0.03 -0.22 0.35 0.38 0.01 0.00 0.00 48 1 -0.01 -0.08 -0.03 -0.01 0.53 0.13 -0.07 -0.00 -0.01 106 107 108 A A A Frequencies -- 1454.5179 1467.6865 1486.6097 Red. masses -- 2.9388 3.0975 2.3269 Frc consts -- 3.6632 3.9312 3.0298 IR Inten -- 14.1051 31.3968 86.2191 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.03 -0.00 0.04 5 7 0.00 0.00 -0.00 0.11 0.15 -0.10 -0.08 -0.13 0.10 6 7 -0.00 -0.00 0.00 -0.05 -0.06 0.04 0.04 0.05 -0.04 7 7 -0.00 0.00 -0.00 -0.05 -0.00 -0.03 0.04 0.00 0.02 8 7 0.00 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.01 -0.02 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 0.03 0.05 -0.04 -0.04 -0.05 0.04 11 6 -0.00 -0.00 0.00 -0.02 -0.09 0.09 0.01 0.08 -0.08 12 6 0.00 0.00 0.00 -0.09 -0.06 0.06 0.02 0.02 -0.02 13 6 -0.01 0.00 0.00 0.02 0.03 -0.10 0.01 0.06 -0.12 14 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 18 6 0.03 -0.03 0.09 -0.01 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.00 -0.11 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.14 0.08 -0.12 -0.01 0.00 -0.01 -0.00 0.00 0.00 22 6 0.10 -0.06 0.14 0.00 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.01 24 6 -0.12 0.07 -0.10 -0.01 0.00 -0.00 -0.01 0.00 0.00 25 6 0.10 -0.06 0.12 0.00 -0.00 0.01 0.01 -0.01 0.00 26 6 0.02 -0.00 -0.02 -0.11 0.01 0.13 -0.06 -0.00 0.08 27 6 -0.01 0.01 0.00 0.08 -0.04 -0.00 0.04 -0.02 0.01 28 6 0.00 -0.01 0.02 0.01 0.05 -0.13 0.01 0.02 -0.07 29 6 0.01 -0.00 -0.01 -0.07 0.01 0.06 -0.04 0.01 0.03 30 6 -0.01 0.01 0.00 0.06 -0.02 -0.02 0.03 -0.01 -0.01 31 6 -0.00 -0.00 0.01 0.00 0.03 -0.06 0.00 0.01 -0.03 32 1 -0.00 -0.00 0.00 -0.05 -0.16 0.15 0.04 0.13 -0.13 33 1 0.00 0.00 0.00 0.21 0.09 0.02 -0.16 -0.05 -0.04 34 1 0.02 -0.00 0.00 0.45 -0.24 -0.03 0.56 -0.30 -0.04 35 1 -0.00 0.00 0.02 0.04 0.04 -0.02 0.10 0.10 -0.07 36 1 0.10 -0.04 0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.05 -0.09 0.51 0.00 -0.01 0.03 -0.00 0.00 0.01 38 1 -0.34 0.14 0.09 -0.01 0.00 0.01 -0.02 0.01 -0.00 39 1 0.04 -0.08 0.47 0.00 -0.00 0.02 -0.01 0.00 0.00 40 1 -0.37 0.15 0.06 -0.02 0.01 0.00 -0.02 0.02 -0.00 41 1 0.00 0.01 -0.03 0.02 -0.06 0.12 0.03 -0.03 0.03 42 1 -0.04 0.03 -0.01 0.22 -0.15 0.05 0.12 -0.08 0.03 43 1 -0.00 0.01 -0.02 0.00 -0.04 0.09 0.00 -0.02 0.04 44 1 -0.00 -0.01 -0.01 0.28 0.22 -0.36 -0.09 -0.15 -0.11 45 1 -0.00 -0.01 -0.00 0.15 -0.26 0.01 0.37 0.38 0.15 46 1 0.00 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.01 0.09 47 1 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.03 48 1 -0.01 -0.00 0.00 -0.02 0.03 0.00 -0.10 0.03 0.00 109 110 111 A A A Frequencies -- 1503.2534 1508.6444 1513.7187 Red. masses -- 1.2040 1.0849 1.2118 Frc consts -- 1.6031 1.4548 1.6359 IR Inten -- 3.9636 3.2852 8.7778 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 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.06 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.01 -0.01 0.04 -0.00 0.01 -0.01 0.01 0.00 -0.01 14 6 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.04 -0.02 0.02 16 6 -0.01 0.01 -0.02 -0.03 0.01 -0.02 0.03 -0.02 0.04 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.05 -0.01 -0.00 18 6 0.02 -0.00 -0.00 0.03 -0.01 0.01 -0.06 0.02 -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 -0.01 -0.00 -0.00 0.02 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 23 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.02 0.00 26 6 0.01 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 27 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 31 6 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.01 0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.15 0.10 0.02 0.06 -0.02 -0.00 0.02 -0.01 -0.00 35 1 -0.02 -0.02 0.02 -0.01 0.05 0.10 0.05 0.07 -0.06 36 1 0.01 -0.01 0.02 0.03 -0.01 0.03 -0.05 0.03 -0.06 37 1 0.01 -0.00 0.01 0.01 -0.01 0.03 -0.03 0.02 -0.06 38 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.08 0.04 -0.02 39 1 0.01 -0.01 0.01 0.02 -0.01 0.03 -0.04 0.03 -0.06 40 1 0.03 -0.01 0.00 0.04 -0.02 0.01 -0.10 0.05 -0.02 41 1 0.01 0.01 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.01 42 1 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 43 1 0.03 0.01 -0.06 -0.01 -0.00 0.02 0.00 0.00 -0.01 44 1 0.28 0.17 -0.58 -0.05 -0.04 0.06 0.01 0.00 -0.02 45 1 0.61 -0.29 0.01 -0.06 0.06 0.01 0.03 -0.00 0.00 46 1 -0.03 -0.05 -0.02 -0.28 -0.39 -0.02 0.21 0.17 -0.55 47 1 0.04 -0.04 0.06 0.33 -0.33 0.50 -0.12 0.20 0.32 48 1 0.06 0.03 0.01 0.35 0.35 0.08 0.62 -0.13 -0.02 112 113 114 A A A Frequencies -- 1518.2095 1533.8846 1555.2149 Red. masses -- 2.3083 3.3103 6.5150 Frc consts -- 3.1348 4.5888 9.2843 IR Inten -- 8.2049 180.5627 32.9266 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 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.01 0.02 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.04 0.01 0.02 0.00 -0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 8 7 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.26 0.14 -0.21 9 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 12 6 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.04 -0.03 0.01 0.01 -0.00 0.03 14 6 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.03 0.04 -0.07 15 6 -0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.04 0.04 -0.08 -0.00 -0.00 0.01 0.30 -0.20 0.35 17 6 -0.15 0.04 0.01 -0.00 0.00 -0.00 -0.11 0.02 0.00 18 6 0.19 -0.06 0.02 0.00 -0.00 0.00 0.11 -0.01 -0.04 19 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.06 -0.03 0.00 21 6 0.00 0.01 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.01 22 6 -0.05 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.03 23 6 0.03 -0.03 0.08 0.00 -0.00 0.00 -0.01 -0.01 0.13 24 6 0.03 -0.00 -0.07 0.00 0.00 -0.00 0.02 0.01 -0.13 25 6 -0.11 0.05 -0.01 -0.00 0.00 0.00 -0.10 0.04 0.03 26 6 -0.00 -0.00 0.01 -0.12 0.11 -0.10 -0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.05 -0.03 0.14 0.00 0.00 -0.01 28 6 -0.00 0.00 -0.01 0.15 -0.05 -0.09 -0.00 -0.00 0.01 29 6 -0.00 -0.00 0.00 -0.05 0.06 -0.07 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.01 -0.11 -0.02 0.19 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.19 -0.08 -0.07 -0.01 0.00 0.00 32 1 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.05 -0.05 33 1 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.04 0.04 -0.02 34 1 0.11 -0.05 -0.00 0.09 -0.05 -0.00 -0.09 0.06 -0.00 35 1 0.02 0.02 0.02 -0.06 -0.06 0.06 0.09 0.07 -0.38 36 1 0.13 -0.09 0.17 0.00 -0.00 0.00 -0.03 -0.02 0.06 37 1 0.09 -0.07 0.18 0.00 -0.00 0.00 0.02 -0.02 0.03 38 1 0.25 -0.12 0.06 0.01 -0.00 0.00 0.14 -0.06 -0.01 39 1 0.13 -0.09 0.21 0.00 -0.00 0.01 0.14 -0.10 0.24 40 1 0.31 -0.14 0.06 0.01 -0.00 0.00 0.25 -0.13 0.09 41 1 -0.00 -0.00 0.00 0.27 0.01 -0.39 -0.01 -0.00 0.01 42 1 0.00 -0.00 0.00 0.33 -0.14 -0.12 0.00 0.00 -0.00 43 1 -0.00 -0.00 0.01 0.30 0.04 -0.50 -0.00 -0.00 0.01 44 1 -0.04 -0.03 0.06 -0.04 0.02 0.18 0.04 0.03 -0.07 45 1 -0.05 0.08 0.02 -0.15 0.05 -0.01 0.05 -0.10 -0.03 46 1 0.23 0.23 -0.37 -0.01 -0.01 0.02 -0.09 -0.08 0.19 47 1 -0.19 0.24 0.01 0.01 -0.01 0.03 0.08 -0.09 0.08 48 1 0.27 -0.25 -0.05 0.02 0.04 0.01 -0.06 0.22 0.05 115 116 117 A A A Frequencies -- 1560.0236 1570.2206 1608.5463 Red. masses -- 4.0805 3.7048 6.8736 Frc consts -- 5.8510 5.3819 10.4786 IR Inten -- 60.0089 5.1489 0.4345 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 -0.13 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.10 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.17 -0.10 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.02 0.01 -0.01 -0.03 0.02 -0.02 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.14 0.20 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.28 0.16 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.01 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 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.02 -0.01 0.02 0.01 -0.00 -0.00 0.07 -0.04 0.06 17 6 -0.01 0.00 0.00 -0.16 0.04 0.00 -0.08 0.01 0.02 18 6 0.01 -0.00 -0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.14 0.08 -0.15 -0.25 0.07 0.28 21 6 0.00 -0.00 0.00 -0.00 -0.01 0.14 0.08 -0.01 -0.22 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.02 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.01 -0.13 0.07 -0.05 0.20 -0.05 -0.25 24 6 0.00 0.00 -0.01 0.04 -0.03 0.11 -0.06 -0.01 0.23 25 6 -0.01 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 -0.01 0.00 -0.01 -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 0.01 -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 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.11 -0.41 0.40 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.37 -0.39 0.23 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.01 0.00 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 -0.01 35 1 0.00 -0.00 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.09 36 1 -0.00 -0.00 0.00 0.14 -0.08 0.19 -0.03 -0.03 0.06 37 1 -0.00 -0.00 -0.00 -0.21 0.13 -0.44 0.23 -0.12 0.19 38 1 0.01 -0.00 -0.00 -0.37 0.19 -0.12 0.26 -0.15 0.19 39 1 0.01 -0.01 0.01 -0.11 0.10 -0.35 -0.21 0.12 -0.22 40 1 0.01 -0.01 0.01 -0.27 0.14 -0.09 -0.23 0.13 -0.20 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.01 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 0.13 0.11 -0.08 -0.00 -0.00 0.00 0.01 0.01 -0.01 45 1 0.12 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 48 1 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 118 119 120 A A A Frequencies -- 1649.3804 1665.5401 1674.0314 Red. masses -- 7.2790 5.5637 7.6794 Frc consts -- 11.6671 9.0934 12.6796 IR Inten -- 16.6160 34.5941 6.5478 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 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 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 -0.00 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 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 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 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 -0.02 0.01 -0.02 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 0.02 -0.01 0.03 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 -0.13 0.08 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.15 -0.10 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.12 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.14 0.10 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.23 -0.12 0.12 -0.00 0.00 -0.00 26 6 -0.28 0.16 -0.01 0.00 -0.00 -0.00 0.05 0.07 -0.23 27 6 0.18 -0.06 -0.08 -0.00 0.00 0.00 -0.14 -0.07 0.35 28 6 -0.28 0.18 -0.05 0.00 0.00 -0.00 0.01 0.13 -0.31 29 6 0.38 -0.21 -0.00 -0.00 0.00 0.00 -0.04 -0.04 0.15 30 6 -0.18 0.09 0.04 0.00 0.00 -0.00 0.13 0.07 -0.33 31 6 0.19 -0.16 0.11 -0.00 -0.00 0.00 0.01 -0.14 0.33 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 0.07 -0.04 0.01 -0.02 0.00 0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.02 0.02 -0.03 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.05 0.07 -0.40 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.15 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.07 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.35 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.01 -0.10 0.25 0.00 0.00 -0.00 0.28 -0.02 -0.33 42 1 -0.49 0.25 0.07 0.00 -0.00 0.00 0.00 -0.08 0.17 43 1 -0.09 0.12 -0.15 -0.00 -0.00 0.00 -0.26 0.02 0.31 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.05 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.06 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2347.8619 3061.7985 3104.1662 Red. masses -- 12.6804 1.0347 1.0659 Frc consts -- 41.1841 5.7150 6.0513 IR Inten -- 49.3144 19.0086 4.9750 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 -0.40 0.23 -0.36 -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 0.05 -0.02 -0.03 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 -0.04 0.02 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.01 -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 0.55 -0.32 0.50 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 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -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 -0.01 0.00 -0.00 0.42 -0.31 0.13 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 -0.01 -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 -0.48 0.38 -0.17 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.18 0.52 46 1 0.00 -0.00 -0.00 -0.41 0.26 -0.09 -0.06 0.04 -0.01 47 1 -0.00 -0.00 -0.00 0.53 0.37 -0.11 -0.02 -0.02 0.01 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.55 0.00 0.01 -0.02 124 125 126 A A A Frequencies -- 3107.8861 3137.4342 3156.9979 Red. masses -- 1.0767 1.1032 1.1029 Frc consts -- 6.1275 6.3983 6.4764 IR Inten -- 6.4910 24.2428 7.8012 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 -0.03 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.05 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -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 0.64 -0.47 0.19 -0.03 0.02 -0.01 0.12 -0.09 0.03 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 0.00 -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 0.30 -0.24 0.10 -0.00 0.00 -0.00 -0.02 0.02 -0.01 45 1 0.05 0.13 -0.36 -0.00 -0.00 0.00 0.01 0.01 -0.04 46 1 -0.10 0.06 -0.02 -0.11 0.09 -0.04 0.69 -0.46 0.15 47 1 -0.04 -0.03 0.01 -0.57 -0.40 0.10 0.19 0.15 -0.05 48 1 0.00 0.01 -0.03 0.00 -0.20 0.66 -0.02 -0.13 0.42 127 128 129 A A A Frequencies -- 3164.9275 3197.7149 3210.1003 Red. masses -- 1.1075 1.0883 1.0898 Frc consts -- 6.5361 6.5564 6.6164 IR Inten -- 3.9095 5.9225 1.9064 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 -0.03 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 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 -0.07 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.01 -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 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.75 -0.32 -0.33 -0.03 0.01 0.01 38 1 -0.00 -0.00 0.00 -0.09 -0.02 0.46 0.00 0.00 -0.03 39 1 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.78 -0.31 -0.33 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.02 0.42 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 0.50 -0.40 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.10 -0.23 0.69 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3217.2313 3217.5508 3228.8439 Red. masses -- 1.0953 1.0893 1.0944 Frc consts -- 6.6798 6.6442 6.7222 IR Inten -- 5.1019 1.6633 1.0447 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 -0.00 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 0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.08 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 -0.02 0.04 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.05 0.04 -0.03 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 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.40 0.17 0.17 0.00 -0.00 -0.00 0.03 -0.01 -0.01 38 1 -0.16 -0.04 0.86 0.00 0.00 -0.00 0.01 0.00 -0.05 39 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.37 0.15 0.15 40 1 -0.01 -0.00 0.06 0.00 0.00 -0.00 -0.16 -0.05 0.88 41 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.06 0.19 -0.53 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.60 -0.47 0.31 -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 -0.00 133 134 135 A A A Frequencies -- 3231.3884 3255.8687 3263.8111 Red. masses -- 1.0963 1.0914 1.0950 Frc consts -- 6.7444 6.8167 6.8723 IR Inten -- 0.8394 6.5209 6.3741 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 -0.07 -0.00 -0.03 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 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 -0.06 0.05 -0.03 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 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.73 0.02 0.38 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.33 -0.20 0.42 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 -0.00 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 0.73 -0.56 0.39 -0.00 0.00 -0.00 42 1 -0.09 -0.27 0.77 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.41 -0.32 0.21 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 45 1 0.00 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 -- 3267.8096 3276.3558 3643.7187 Red. masses -- 1.1005 1.0946 1.0664 Frc consts -- 6.9238 6.9229 8.3422 IR Inten -- 0.3195 3.9261 399.7007 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 0.03 -0.06 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 0.05 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 0.03 -0.06 -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 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 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 -0.50 -0.02 -0.26 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.47 -0.29 0.60 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 -0.08 -0.40 0.91 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 -0.50 -0.19 0.84 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.04 0.02 0.02 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 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 ------------------- - 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 -- 7779.68834******************** X 0.08276 0.96823 -0.23597 Y -0.50644 0.24479 0.82680 Z 0.85830 0.05108 0.51061 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01113 0.00349 0.00312 Rotational constants (GHZ): 0.23198 0.07270 0.06505 Zero-point vibrational energy 941395.2 (Joules/Mol) 224.99886 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.35 33.00 36.93 48.06 51.01 (Kelvin) 65.98 90.47 99.06 114.36 124.24 155.05 201.90 222.71 232.11 255.00 281.44 297.48 325.37 339.59 369.45 399.46 412.04 422.17 435.22 459.96 494.81 551.84 563.12 582.49 589.78 598.65 630.67 667.57 673.14 692.39 767.20 778.36 810.88 813.90 817.78 829.57 842.00 900.87 917.60 931.68 949.84 964.91 999.65 1011.15 1026.29 1040.69 1057.44 1104.65 1108.87 1117.53 1125.40 1140.94 1189.14 1213.26 1217.29 1232.39 1250.99 1280.03 1286.57 1292.78 1331.48 1349.52 1373.96 1395.87 1399.62 1420.33 1424.05 1463.07 1484.57 1492.55 1500.68 1535.10 1560.90 1597.21 1613.04 1639.34 1662.76 1666.04 1683.88 1705.53 1746.64 1749.65 1771.36 1776.30 1785.23 1789.93 1823.42 1885.59 1891.82 1896.47 1917.89 1926.01 1944.85 1955.83 1958.49 2002.57 2008.70 2022.00 2045.13 2074.27 2092.73 2111.67 2138.90 2162.85 2170.60 2177.90 2184.36 2206.92 2237.61 2244.53 2259.20 2314.34 2373.09 2396.34 2408.56 3378.05 4405.25 4466.20 4471.55 4514.07 4542.22 4553.62 4600.80 4618.62 4628.88 4629.34 4645.59 4649.25 4684.47 4695.90 4701.65 4713.95 5242.50 Zero-point correction= 0.358559 (Hartree/Particle) Thermal correction to Energy= 0.385031 Thermal correction to Enthalpy= 0.385975 Thermal correction to Gibbs Free Energy= 0.298293 Sum of electronic and zero-point Energies= -1795.123244 Sum of electronic and thermal Energies= -1795.096772 Sum of electronic and thermal Enthalpies= -1795.095828 Sum of electronic and thermal Free Energies= -1795.183510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.610 101.640 184.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.925 Vibrational 239.833 95.679 103.502 Vibration 1 0.593 1.987 7.528 Vibration 2 0.593 1.985 6.362 Vibration 3 0.593 1.985 6.139 Vibration 4 0.594 1.983 5.616 Vibration 5 0.594 1.982 5.498 Vibration 6 0.595 1.979 4.988 Vibration 7 0.597 1.972 4.365 Vibration 8 0.598 1.969 4.186 Vibration 9 0.600 1.963 3.904 Vibration 10 0.601 1.959 3.741 Vibration 11 0.606 1.943 3.309 Vibration 12 0.615 1.913 2.799 Vibration 13 0.620 1.897 2.612 Vibration 14 0.622 1.890 2.534 Vibration 15 0.628 1.870 2.357 Vibration 16 0.636 1.846 2.174 Vibration 17 0.641 1.830 2.072 Vibration 18 0.650 1.801 1.909 Vibration 19 0.655 1.786 1.833 Vibration 20 0.666 1.751 1.684 Vibration 21 0.679 1.715 1.548 Vibration 22 0.684 1.699 1.495 Vibration 23 0.688 1.686 1.454 Vibration 24 0.694 1.669 1.403 Vibration 25 0.706 1.636 1.312 Vibration 26 0.723 1.588 1.194 Vibration 27 0.753 1.505 1.025 Vibration 28 0.759 1.489 0.995 Vibration 29 0.770 1.460 0.945 Vibration 30 0.774 1.449 0.927 Vibration 31 0.779 1.435 0.905 Vibration 32 0.799 1.387 0.832 Vibration 33 0.822 1.330 0.755 Vibration 34 0.825 1.321 0.744 Vibration 35 0.838 1.292 0.707 Vibration 36 0.888 1.176 0.580 Vibration 37 0.896 1.159 0.563 Vibration 38 0.919 1.110 0.517 Vibration 39 0.922 1.105 0.513 Vibration 40 0.924 1.100 0.507 Vibration 41 0.933 1.082 0.492 Vibration 42 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.623468-137 -137.205186 -315.926616 Total V=0 0.524966D+28 27.720131 63.827960 Vib (Bot) 0.662401-153 -153.178879 -352.707403 Vib (Bot) 1 0.162451D+02 1.210722 2.787790 Vib (Bot) 2 0.902916D+01 0.955647 2.200459 Vib (Bot) 3 0.806817D+01 0.906775 2.087927 Vib (Bot) 4 0.619725D+01 0.792199 1.824105 Vib (Bot) 5 0.583798D+01 0.766263 1.764386 Vib (Bot) 6 0.450934D+01 0.654113 1.506151 Vib (Bot) 7 0.328302D+01 0.516273 1.188763 Vib (Bot) 8 0.299611D+01 0.476558 1.097316 Vib (Bot) 9 0.259120D+01 0.413502 0.952123 Vib (Bot) 10 0.238260D+01 0.377051 0.868192 Vib (Bot) 11 0.190143D+01 0.279081 0.642607 Vib (Bot) 12 0.144889D+01 0.161034 0.370795 Vib (Bot) 13 0.130810D+01 0.116640 0.268574 Vib (Bot) 14 0.125266D+01 0.097833 0.225268 Vib (Bot) 15 0.113433D+01 0.054739 0.126042 Vib (Bot) 16 0.102106D+01 0.009051 0.020840 Vib (Bot) 17 0.961863D+00 -0.016887 -0.038883 Vib (Bot) 18 0.872392D+00 -0.059288 -0.136516 Vib (Bot) 19 0.832245D+00 -0.079749 -0.183629 Vib (Bot) 20 0.757603D+00 -0.120558 -0.277596 Vib (Bot) 21 0.693340D+00 -0.159054 -0.366235 Vib (Bot) 22 0.669060D+00 -0.174535 -0.401881 Vib (Bot) 23 0.650515D+00 -0.186743 -0.429991 Vib (Bot) 24 0.627804D+00 -0.202176 -0.465527 Vib (Bot) 25 0.588128D+00 -0.230528 -0.530811 Vib (Bot) 26 0.538588D+00 -0.268744 -0.618805 Vib (Bot) 27 0.470229D+00 -0.327690 -0.754535 Vib (Bot) 28 0.458250D+00 -0.338898 -0.780341 Vib (Bot) 29 0.438684D+00 -0.357848 -0.823975 Vib (Bot) 30 0.431633D+00 -0.364886 -0.840180 Vib (Bot) 31 0.423266D+00 -0.373386 -0.859753 Vib (Bot) 32 0.394898D+00 -0.403515 -0.929128 Vib (Bot) 33 0.365371D+00 -0.437266 -1.006842 Vib (Bot) 34 0.361174D+00 -0.442284 -1.018397 Vib (Bot) 35 0.347168D+00 -0.459460 -1.057945 Vib (Bot) 36 0.299018D+00 -0.524302 -1.207251 Vib (Bot) 37 0.292587D+00 -0.533745 -1.228993 Vib (Bot) 38 0.274808D+00 -0.560970 -1.291681 Vib (Bot) 39 0.273224D+00 -0.563481 -1.297463 Vib (Bot) 40 0.271210D+00 -0.566694 -1.304862 Vib (Bot) 41 0.265190D+00 -0.576444 -1.327310 Vib (Bot) 42 0.259021D+00 -0.586664 -1.350845 Vib (V=0) 0.557748D+12 11.746438 27.047173 Vib (V=0) 1 0.167528D+02 1.224087 2.818564 Vib (V=0) 2 0.954299D+01 0.979684 2.255807 Vib (V=0) 3 0.858365D+01 0.933672 2.149859 Vib (V=0) 4 0.671738D+01 0.827200 1.904699 Vib (V=0) 5 0.635936D+01 0.803413 1.849927 Vib (V=0) 6 0.503698D+01 0.702170 1.616806 Vib (V=0) 7 0.382087D+01 0.582163 1.340479 Vib (V=0) 8 0.353755D+01 0.548702 1.263434 Vib (V=0) 9 0.313900D+01 0.496792 1.143905 Vib (V=0) 10 0.293450D+01 0.467534 1.076537 Vib (V=0) 11 0.246607D+01 0.392006 0.902627 Vib (V=0) 12 0.203273D+01 0.308080 0.709381 Vib (V=0) 13 0.190040D+01 0.278845 0.642065 Vib (V=0) 14 0.184876D+01 0.266880 0.614515 Vib (V=0) 15 0.173964D+01 0.240459 0.553678 Vib (V=0) 16 0.163691D+01 0.214024 0.492810 Vib (V=0) 17 0.158406D+01 0.199771 0.459990 Vib (V=0) 18 0.150552D+01 0.177686 0.409137 Vib (V=0) 19 0.147089D+01 0.167581 0.385869 Vib (V=0) 20 0.140772D+01 0.148517 0.341974 Vib (V=0) 21 0.135482D+01 0.131882 0.303670 Vib (V=0) 22 0.133525D+01 0.125562 0.289118 Vib (V=0) 23 0.132047D+01 0.120728 0.277987 Vib (V=0) 24 0.130258D+01 0.114805 0.264348 Vib (V=0) 25 0.127194D+01 0.104467 0.240545 Vib (V=0) 26 0.123490D+01 0.091631 0.210989 Vib (V=0) 27 0.118638D+01 0.074223 0.170905 Vib (V=0) 28 0.117823D+01 0.071229 0.164011 Vib (V=0) 29 0.116516D+01 0.066387 0.152862 Vib (V=0) 30 0.116054D+01 0.064658 0.148881 Vib (V=0) 31 0.115510D+01 0.062619 0.144186 Vib (V=0) 32 0.113714D+01 0.055813 0.128514 Vib (V=0) 33 0.111927D+01 0.048935 0.112677 Vib (V=0) 34 0.111680D+01 0.047977 0.110470 Vib (V=0) 35 0.110871D+01 0.044817 0.103196 Vib (V=0) 36 0.108259D+01 0.034464 0.079357 Vib (V=0) 37 0.107932D+01 0.033149 0.076328 Vib (V=0) 38 0.107054D+01 0.029604 0.068166 Vib (V=0) 39 0.106978D+01 0.029295 0.067455 Vib (V=0) 40 0.106882D+01 0.028904 0.066554 Vib (V=0) 41 0.106597D+01 0.027746 0.063888 Vib (V=0) 42 0.106311D+01 0.026578 0.061198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.262029D+08 7.418350 17.081382 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000686 -0.000000104 2 9 -0.000000066 -0.000000310 -0.000000257 3 9 0.000000668 0.000000363 0.000000230 4 8 0.000000332 -0.000000155 0.000000650 5 7 0.000000153 0.000000294 0.000000116 6 7 -0.000000700 -0.000000081 0.000000636 7 7 -0.000001277 0.000000023 0.000000199 8 7 0.000000700 -0.000000402 0.000000253 9 7 -0.000000400 0.000000560 0.000000185 10 6 -0.000000017 0.000000644 0.000000488 11 6 0.000000166 0.000000762 0.000000094 12 6 -0.000000197 -0.000000483 0.000000445 13 6 -0.000000320 -0.000000222 0.000000059 14 6 0.000000233 0.000000246 -0.000000408 15 6 0.000000553 -0.000000599 0.000000017 16 6 -0.000000551 0.000000044 -0.000000873 17 6 -0.000000275 -0.000000374 -0.000000420 18 6 -0.000000597 -0.000000056 -0.000000415 19 6 0.000000051 0.000000162 0.000000420 20 6 0.000000260 -0.000000292 0.000000201 21 6 0.000000244 -0.000000393 0.000000122 22 6 -0.000001129 0.000000450 -0.000000177 23 6 0.000000355 0.000000031 -0.000000442 24 6 -0.000000419 0.000000326 0.000000561 25 6 0.000000474 -0.000000156 0.000000832 26 6 -0.000000232 0.000000323 -0.000000152 27 6 0.000000605 0.000000298 -0.000000437 28 6 -0.000000132 0.000000263 0.000000523 29 6 0.000000732 0.000000174 -0.000000448 30 6 0.000000270 -0.000000185 -0.000000073 31 6 0.000000450 -0.000000380 0.000000037 32 1 -0.000000714 0.000000498 0.000000487 33 1 -0.000000495 0.000000187 -0.000000016 34 1 0.000000177 0.000000299 -0.000000376 35 1 0.000000265 -0.000000551 -0.000000235 36 1 -0.000000247 -0.000000517 -0.000000427 37 1 -0.000000427 -0.000000279 -0.000000161 38 1 -0.000000396 -0.000000083 -0.000000050 39 1 0.000000085 0.000000431 0.000000240 40 1 0.000000145 0.000000241 -0.000000332 41 1 0.000000364 0.000000300 0.000000253 42 1 0.000000324 -0.000000034 0.000000511 43 1 0.000000132 -0.000000172 -0.000000241 44 1 -0.000000476 -0.000000019 -0.000000229 45 1 -0.000000333 -0.000000047 -0.000000295 46 1 0.000000396 0.000000014 -0.000000129 47 1 0.000000593 -0.000000374 -0.000000393 48 1 0.000000546 -0.000000086 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000399 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 --- 0.00005 0.00010 0.00017 0.00033 0.00046 Eigenvalues --- 0.00061 0.00083 0.00132 0.00146 0.00190 Eigenvalues --- 0.00224 0.00265 0.00535 0.00693 0.00846 Eigenvalues --- 0.00885 0.01009 0.01120 0.01281 0.01437 Eigenvalues --- 0.01467 0.01480 0.01687 0.02018 0.02037 Eigenvalues --- 0.02369 0.02604 0.02635 0.03134 0.03260 Eigenvalues --- 0.03393 0.03553 0.03725 0.03883 0.03971 Eigenvalues --- 0.04581 0.04903 0.05034 0.05191 0.05385 Eigenvalues --- 0.05672 0.05869 0.05960 0.06076 0.06168 Eigenvalues --- 0.06415 0.06981 0.07167 0.07676 0.08016 Eigenvalues --- 0.08256 0.08378 0.08661 0.09146 0.09264 Eigenvalues --- 0.09297 0.09733 0.10217 0.10565 0.11068 Eigenvalues --- 0.11551 0.11679 0.11904 0.12310 0.13379 Eigenvalues --- 0.13948 0.14480 0.15684 0.15762 0.17657 Eigenvalues --- 0.18043 0.18664 0.18856 0.19152 0.19340 Eigenvalues --- 0.20006 0.21072 0.21770 0.21853 0.23134 Eigenvalues --- 0.23932 0.24899 0.25273 0.26781 0.27147 Eigenvalues --- 0.27855 0.28672 0.29304 0.29639 0.31435 Eigenvalues --- 0.34942 0.36986 0.37387 0.43295 0.44113 Eigenvalues --- 0.44880 0.48797 0.52426 0.55124 0.57147 Eigenvalues --- 0.59441 0.63121 0.63942 0.65606 0.68028 Eigenvalues --- 0.68670 0.70265 0.70847 0.74167 0.75550 Eigenvalues --- 0.78420 0.81383 0.82239 0.82960 0.84736 Eigenvalues --- 0.85980 0.89488 0.89676 0.91551 0.94156 Eigenvalues --- 0.95412 0.96110 0.97364 1.03249 1.04577 Eigenvalues --- 1.07212 1.08103 1.13228 1.14660 1.15190 Eigenvalues --- 1.20689 1.22825 1.25172 1.26108 1.27355 Eigenvalues --- 1.27647 1.33604 2.66165 Angle between quadratic step and forces= 85.11 degrees. Linear search not attempted -- first point. B after Tr= -0.000225 0.000014 -0.000003 Rot= 1.000000 -0.000000 -0.000003 0.000005 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.69344 0.00000 0.00000 0.00013 0.00013 -5.69331 Y1 14.97484 -0.00000 0.00000 0.00035 0.00042 14.97526 Z1 12.58581 -0.00000 0.00000 0.00013 0.00016 12.58597 X2 -3.86894 -0.00000 0.00000 0.00002 0.00004 -3.86890 Y2 20.39881 -0.00000 0.00000 -0.00002 0.00003 20.39884 Z2 5.36067 -0.00000 0.00000 -0.00006 -0.00004 5.36063 X3 4.49104 0.00000 0.00000 -0.00010 -0.00014 4.49090 Y3 17.99742 0.00000 0.00000 -0.00033 -0.00036 17.99707 Z3 -0.12210 0.00000 0.00000 -0.00011 -0.00013 -0.12223 X4 2.04288 0.00000 0.00000 0.00011 0.00009 2.04298 Y4 15.86429 -0.00000 0.00000 0.00020 0.00019 15.86448 Z4 8.36936 0.00000 0.00000 0.00010 0.00009 8.36945 X5 2.11323 0.00000 0.00000 -0.00007 -0.00003 2.11321 Y5 21.06851 0.00000 0.00000 0.00024 0.00023 21.06874 Z5 9.64376 0.00000 0.00000 -0.00008 -0.00009 9.64367 X6 4.00462 -0.00000 0.00000 -0.00008 -0.00004 4.00458 Y6 20.51169 -0.00000 0.00000 0.00039 0.00036 20.51205 Z6 11.29489 0.00000 0.00000 -0.00001 -0.00003 11.29486 X7 5.25304 -0.00000 0.00000 -0.00014 -0.00008 5.25296 Y7 23.55188 0.00000 0.00000 0.00030 0.00026 23.55214 Z7 8.52757 0.00000 0.00000 -0.00014 -0.00017 8.52740 X8 -0.96864 0.00000 0.00000 0.00007 0.00005 -0.96859 Y8 13.89935 -0.00000 0.00000 0.00009 0.00011 13.89946 Z8 12.25169 0.00000 0.00000 0.00009 0.00009 12.25178 X9 7.16015 -0.00000 0.00000 -0.00018 -0.00020 7.15995 Y9 8.16363 0.00000 0.00000 -0.00064 -0.00070 8.16293 Z9 22.73741 0.00000 0.00000 -0.00012 -0.00016 22.73725 X10 5.82922 -0.00000 0.00000 -0.00013 -0.00007 5.82915 Y10 22.05418 0.00000 0.00000 0.00043 0.00038 22.05456 Z10 10.54629 0.00000 0.00000 -0.00005 -0.00008 10.54620 X11 2.90781 0.00000 0.00000 -0.00010 -0.00005 2.90776 Y11 22.86770 0.00000 0.00000 0.00019 0.00017 22.86787 Z11 8.00632 0.00000 0.00000 -0.00016 -0.00017 8.00615 X12 -0.22219 -0.00000 0.00000 -0.00002 0.00001 -0.22219 Y12 19.64509 -0.00000 0.00000 0.00016 0.00017 19.64526 Z12 9.68093 0.00000 0.00000 -0.00005 -0.00005 9.68089 X13 -0.12944 -0.00000 0.00000 0.00006 0.00006 -0.12939 Y13 17.32092 -0.00000 0.00000 0.00011 0.00012 17.32104 Z13 7.86703 0.00000 0.00000 0.00003 0.00003 7.86706 X14 -2.57923 0.00000 0.00000 0.00012 0.00010 -2.57913 Y14 15.67312 0.00000 0.00000 0.00003 0.00007 15.67319 Z14 8.21538 -0.00000 0.00000 0.00006 0.00007 8.21545 X15 -2.53581 0.00000 0.00000 0.00026 0.00021 -2.53560 Y15 13.35148 -0.00000 0.00000 -0.00005 -0.00001 13.35147 Z15 6.45925 0.00000 0.00000 0.00017 0.00019 6.45944 X16 -2.82716 -0.00000 0.00000 0.00010 0.00009 -2.82708 Y16 14.82524 0.00000 0.00000 0.00015 0.00019 14.82543 Z16 10.92409 -0.00000 0.00000 0.00009 0.00011 10.92420 X17 -4.19327 -0.00000 0.00000 0.00009 0.00009 -4.19318 Y17 13.69655 -0.00000 0.00000 0.00030 0.00036 13.69690 Z17 15.19401 -0.00000 0.00000 0.00013 0.00015 15.19416 X18 -1.68608 -0.00000 0.00000 0.00006 0.00005 -1.68603 Y18 13.25900 -0.00000 0.00000 0.00015 0.00018 13.25917 Z18 14.68608 -0.00000 0.00000 0.00010 0.00011 14.68619 X19 5.66899 0.00000 0.00000 -0.00014 -0.00016 5.66884 Y19 9.03547 0.00000 0.00000 -0.00048 -0.00053 9.03494 Z19 21.37728 0.00000 0.00000 -0.00006 -0.00009 21.37719 X20 0.20105 0.00000 0.00000 0.00002 0.00000 0.20105 Y20 12.19171 -0.00000 0.00000 0.00001 0.00002 12.19173 Z20 16.43013 0.00000 0.00000 0.00008 0.00007 16.43020 X21 -0.25394 0.00000 0.00000 -0.00014 -0.00014 -0.25408 Y21 12.05277 -0.00000 0.00000 -0.00042 -0.00040 12.05237 Z21 19.04351 0.00000 0.00000 0.00003 0.00003 19.04353 X22 1.52597 -0.00000 0.00000 -0.00019 -0.00020 1.52577 Y22 11.01785 0.00000 0.00000 -0.00057 -0.00057 11.01728 Z22 20.66792 -0.00000 0.00000 -0.00002 -0.00003 20.66789 X23 3.82680 0.00000 0.00000 -0.00008 -0.00010 3.82670 Y23 10.10431 0.00000 0.00000 -0.00030 -0.00033 10.10398 Z23 19.70567 -0.00000 0.00000 -0.00001 -0.00003 19.70564 X24 4.30877 -0.00000 0.00000 0.00008 0.00005 4.30882 Y24 10.25227 0.00000 0.00000 0.00014 0.00010 10.25237 Z24 17.10005 0.00000 0.00000 0.00005 0.00003 17.10008 X25 2.51266 0.00000 0.00000 0.00013 0.00010 2.51276 Y25 11.28490 -0.00000 0.00000 0.00028 0.00027 11.28517 Z25 15.48877 0.00000 0.00000 0.00009 0.00008 15.48885 X26 0.08664 -0.00000 0.00000 0.00004 0.00003 0.08666 Y26 18.24811 0.00000 0.00000 0.00000 0.00001 18.24812 Z26 5.14058 -0.00000 0.00000 -0.00001 -0.00001 5.14057 X27 2.21578 0.00000 0.00000 0.00001 -0.00002 2.21576 Y27 17.66756 0.00000 0.00000 -0.00008 -0.00009 17.66747 Z27 3.68838 -0.00000 0.00000 -0.00002 -0.00003 3.68834 X28 2.41922 -0.00000 0.00000 -0.00006 -0.00009 2.41913 Y28 18.58637 0.00000 0.00000 -0.00023 -0.00024 18.58613 Z28 1.23686 0.00000 0.00000 -0.00009 -0.00010 1.23677 X29 0.56861 0.00000 0.00000 -0.00009 -0.00010 0.56850 Y29 20.09155 0.00000 0.00000 -0.00030 -0.00029 20.09125 Z29 0.13867 -0.00000 0.00000 -0.00013 -0.00014 0.13853 X30 -1.56475 0.00000 0.00000 -0.00005 -0.00006 -1.56480 Y30 20.68666 -0.00000 0.00000 -0.00022 -0.00019 20.68647 Z30 1.56693 -0.00000 0.00000 -0.00012 -0.00011 1.56682 X31 -1.76219 0.00000 0.00000 0.00000 0.00000 -1.76219 Y31 19.76189 -0.00000 0.00000 -0.00008 -0.00004 19.76184 Z31 4.01250 0.00000 0.00000 -0.00006 -0.00005 4.01245 X32 7.63685 -0.00000 0.00000 -0.00015 -0.00009 7.63675 Y32 22.11130 0.00000 0.00000 0.00056 0.00049 22.11179 Z32 11.49668 0.00000 0.00000 -0.00001 -0.00005 11.49663 X33 1.72823 -0.00000 0.00000 -0.00011 -0.00005 1.72817 Y33 23.59436 0.00000 0.00000 0.00007 0.00006 23.59443 Z33 6.50573 -0.00000 0.00000 -0.00021 -0.00022 6.50551 X34 1.83003 0.00000 0.00000 0.00010 0.00008 1.83012 Y34 15.13966 0.00000 0.00000 0.00020 0.00019 15.13986 Z34 10.05032 -0.00000 0.00000 0.00010 0.00009 10.05041 X35 -4.21064 0.00000 0.00000 0.00009 0.00007 -4.21057 Y35 16.84908 -0.00000 0.00000 -0.00005 0.00000 16.84908 Z35 7.74720 -0.00000 0.00000 -0.00004 -0.00002 7.74719 X36 -5.22631 -0.00000 0.00000 0.00008 0.00008 -5.22623 Y36 13.30535 -0.00000 0.00000 0.00039 0.00046 13.30581 Z36 16.90965 -0.00000 0.00000 0.00014 0.00016 16.90981 X37 -1.99930 -0.00000 0.00000 -0.00025 -0.00023 -1.99953 Y37 12.79258 -0.00000 0.00000 -0.00067 -0.00064 12.79194 Z37 19.82460 -0.00000 0.00000 0.00003 0.00004 19.82465 X38 1.16065 -0.00000 0.00000 -0.00033 -0.00033 1.16032 Y38 10.92432 -0.00000 0.00000 -0.00091 -0.00092 10.92340 Z38 22.68244 -0.00000 0.00000 -0.00006 -0.00007 22.68237 X39 6.08609 0.00000 0.00000 0.00017 0.00013 6.08622 Y39 9.55389 0.00000 0.00000 0.00036 0.00031 9.55419 Z39 16.35574 0.00000 0.00000 0.00006 0.00002 16.35576 X40 2.88206 0.00000 0.00000 0.00025 0.00022 2.88227 Y40 11.38789 0.00000 0.00000 0.00061 0.00059 11.38848 Z40 13.47749 -0.00000 0.00000 0.00013 0.00012 13.47760 X41 3.70734 0.00000 0.00000 0.00003 -0.00000 3.70733 Y41 16.52215 0.00000 0.00000 -0.00002 -0.00005 16.52210 Z41 4.48822 0.00000 0.00000 0.00001 -0.00001 4.48821 X42 0.80685 0.00000 0.00000 -0.00013 -0.00015 0.80670 Y42 20.77271 -0.00000 0.00000 -0.00042 -0.00041 20.77230 Z42 -1.77777 0.00000 0.00000 -0.00018 -0.00018 -1.77795 X43 -3.07365 0.00000 0.00000 -0.00007 -0.00007 -3.07372 Y43 21.85248 -0.00000 0.00000 -0.00027 -0.00023 21.85225 Z43 0.81855 -0.00000 0.00000 -0.00016 -0.00014 0.81841 X44 -1.78799 -0.00000 0.00000 -0.00006 -0.00003 -1.78802 Y44 20.88589 -0.00000 0.00000 0.00009 0.00012 20.88601 Z44 9.17077 -0.00000 0.00000 -0.00009 -0.00008 9.17069 X45 -0.48198 -0.00000 0.00000 -0.00001 0.00002 -0.48196 Y45 19.00438 -0.00000 0.00000 0.00021 0.00022 19.00460 Z45 11.62173 -0.00000 0.00000 -0.00003 -0.00003 11.62171 X46 -0.84085 0.00000 0.00000 0.00030 0.00023 -0.84062 Y46 12.23363 0.00000 0.00000 0.00003 0.00005 12.23368 Z46 6.82445 -0.00000 0.00000 0.00029 0.00029 6.82474 X47 -4.20099 0.00000 0.00000 0.00030 0.00024 -4.20075 Y47 12.17010 -0.00000 0.00000 -0.00011 -0.00005 12.17005 Z47 6.77523 -0.00000 0.00000 0.00018 0.00020 6.77543 X48 -2.51758 0.00000 0.00000 0.00031 0.00025 -2.51733 Y48 13.94449 -0.00000 0.00000 -0.00015 -0.00011 13.94438 Z48 4.48152 -0.00000 0.00000 0.00014 0.00016 4.48168 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-5.108640D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330590D+01 0.840275D+01 0.280286D+02 x -0.315167D+01 -0.801074D+01 -0.267209D+02 y 0.901593D-01 0.229162D+00 0.764402D+00 z -0.993893D+00 -0.252622D+01 -0.842657D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.281411D+03 0.417008D+02 0.463984D+02 aniso 0.217999D+03 0.323041D+02 0.359432D+02 xx 0.296165D+03 0.438871D+02 0.488310D+02 yx -0.416631D+02 -0.617384D+01 -0.686932D+01 yy 0.199792D+03 0.296061D+02 0.329412D+02 zx 0.378487D+02 0.560860D+01 0.624041D+01 zy -0.836520D+02 -0.123959D+02 -0.137924D+02 zz 0.348277D+03 0.516093D+02 0.574231D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.41424349 -15.19570418 2.05238918 9 -5.86818097 -20.45599762 2.63311661 9 1.82894418 -18.07357901 -3.75398238 8 -7.04642854 -16.12430348 -4.03110672 7 -8.13615028 -21.36171017 -4.33938106 7 -9.15167460 -20.88804661 -6.65411076 7 -6.07663614 -23.87599009 -6.92940836 7 -11.69402941 -14.20616745 -2.38086263 7 -19.35671005 -8.92219065 -13.43929919 6 -7.85755946 -22.44571886 -8.12646476 6 -6.29979497 -23.13109950 -4.55553965 6 -8.90351070 -19.89343349 -2.16290515 6 -7.19275481 -17.52298081 -1.76937700 6 -8.29570302 -15.83664866 0.41644914 6 -6.65483264 -13.46931231 0.83971134 6 -10.96967687 -15.05817147 -0.18465936 6 -15.47443856 -14.01926490 -0.19678752 6 -14.24375190 -13.61823432 -2.44623197 6 -18.49176798 -9.72663400 -11.58501731 6 -15.35933828 -12.63683992 -4.79876501 6 -17.99062080 -12.56015867 -5.15448957 6 -19.02380771 -11.60571623 -7.36794492 6 -17.43166343 -10.71244499 -9.29705815 6 -14.79947374 -10.79889202 -8.96915201 6 -13.78374132 -11.75108901 -6.74424929 6 -4.50988073 -18.37960020 -1.13040593 6 -2.49570384 -17.80234232 -2.73945090 6 -0.07891368 -18.65783861 -2.17131682 6 0.44070643 -20.09520427 -0.03582511 6 -1.55162633 -20.68628649 1.58483179 6 -3.96106124 -19.82479117 1.01260434 1 -8.21798958 -22.56485515 -10.13392737 1 -5.20999952 -23.79284545 -2.96002795 1 -8.72756798 -15.44168356 -4.35331634 1 -8.31726349 -16.96655531 2.14458001 1 -17.42902689 -13.65443348 0.26159215 1 -19.24621744 -13.28595684 -3.70520663 1 -21.05625329 -11.55987736 -7.62786907 1 -13.56849335 -10.11614250 -10.45882696 1 -11.75295830 -11.80655590 -6.48892812 1 -2.83184800 -16.70921509 -4.43313015 1 2.35311255 -20.72847684 0.33178070 1 -1.26935458 -21.80086211 3.28013022 1 -8.86398669 -21.08831009 -0.48294005 1 -10.84482541 -19.30082511 -2.51619897 1 -6.51479405 -12.39594341 -0.91645980 1 -7.48125975 -12.26393522 2.29998807 1 -4.75202549 -14.00841370 1.43308757 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330590D+01 0.840275D+01 0.280286D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.330590D+01 0.840275D+01 0.280286D+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 0.281411D+03 0.417008D+02 0.463984D+02 aniso 0.217999D+03 0.323041D+02 0.359432D+02 xx 0.324439D+03 0.480768D+02 0.534927D+02 yx -0.634085D+02 -0.939617D+01 -0.104546D+02 yy 0.193757D+03 0.287119D+02 0.319463D+02 zx 0.489851D+02 0.725884D+01 0.807655D+01 zy -0.604811D+02 -0.896237D+01 -0.997199D+01 zz 0.326038D+03 0.483138D+02 0.537564D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Mar-2024\0\\# b3lyp/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/1 76=1261000)\\gaussian input\\0,1\S,-3.012837,7.924342,6.660126\F,-2.04 7353,10.794583,2.836743\F,2.376558,9.523827,-0.064615\O,1.081048,8.395 019,4.428874\N,1.118275,11.148974,5.103257\N,2.119151,10.854317,5.977\ 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