Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-129265.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= 129267. 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 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------- # wB97XD/6-31g(d,p) nosymm p freq int=ultrafine ----------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73884 -1.73008 2.59417 F -3.54839 -0.92783 1.7853 F -6.99577 -0.93666 -1.37453 O -0.81465 0.21452 -1.28443 N -2.08291 2.01008 0.69959 N 1.54557 -1.07191 0.25438 N -1.81813 2.72078 -0.42026 N -3.62129 3.5672 0.64137 N 8.59596 1.03815 -1.6655 C -1.50689 -0.23371 -0.14926 C -0.8835 -1.60065 0.26833 C -1.33495 0.80447 0.987 C -2.99646 -0.4313 -0.46697 C -0.80849 -2.56248 -0.9216 C 0.4784 -1.43514 0.89064 C -3.94246 -0.76612 0.49898 C -3.46951 -0.27778 -1.76986 C 2.6427 -0.99766 1.08485 C -5.28786 -0.94082 0.22816 C -4.81072 -0.44476 -2.09458 C -3.16641 2.52184 1.30636 C 2.39369 -1.31601 2.3911 C -5.70035 -0.77303 -1.08471 C 3.93486 -0.57702 0.51006 C -2.76696 3.64187 -0.40656 C 5.13271 -0.69865 1.22292 C 3.96453 -0.03932 -0.78157 C 6.33247 -0.28324 0.66825 C 5.16025 0.37737 -1.3451 C 6.35106 0.25949 -0.62106 C 7.59288 0.69025 -1.19986 H -1.54609 -2.02211 1.03078 H -0.27601 1.05863 1.06731 H -1.68699 0.41523 1.94165 H -0.13603 -2.16133 -1.68031 H -1.79818 -2.70476 -1.36232 H -0.43115 -3.53423 -0.5942 H -0.97797 1.16906 -1.37032 H -2.74965 -0.02791 -2.53969 H -5.987 -1.19648 1.01383 H -5.16802 -0.32339 -3.1098 H -3.57592 2.10512 2.21531 H 3.07529 -1.31819 3.22843 H -2.83714 4.39406 -1.17854 H 5.13671 -1.13427 2.21653 H 3.03482 0.04518 -1.33236 H 7.25817 -0.38156 1.224 H 5.17856 0.79594 -2.34514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738837 -1.730081 2.594168 2 9 0 -3.548389 -0.927829 1.785299 3 9 0 -6.995774 -0.936663 -1.374533 4 8 0 -0.814650 0.214517 -1.284425 5 7 0 -2.082905 2.010080 0.699587 6 7 0 1.545573 -1.071908 0.254378 7 7 0 -1.818132 2.720775 -0.420256 8 7 0 -3.621293 3.567196 0.641366 9 7 0 8.595955 1.038145 -1.665502 10 6 0 -1.506894 -0.233709 -0.149260 11 6 0 -0.883499 -1.600645 0.268333 12 6 0 -1.334947 0.804472 0.987004 13 6 0 -2.996459 -0.431297 -0.466968 14 6 0 -0.808489 -2.562484 -0.921601 15 6 0 0.478403 -1.435142 0.890638 16 6 0 -3.942460 -0.766117 0.498983 17 6 0 -3.469512 -0.277779 -1.769860 18 6 0 2.642701 -0.997658 1.084851 19 6 0 -5.287864 -0.940822 0.228164 20 6 0 -4.810715 -0.444762 -2.094583 21 6 0 -3.166413 2.521839 1.306358 22 6 0 2.393687 -1.316009 2.391099 23 6 0 -5.700352 -0.773031 -1.084711 24 6 0 3.934862 -0.577017 0.510061 25 6 0 -2.766960 3.641874 -0.406561 26 6 0 5.132711 -0.698648 1.222917 27 6 0 3.964526 -0.039323 -0.781568 28 6 0 6.332467 -0.283236 0.668252 29 6 0 5.160250 0.377372 -1.345103 30 6 0 6.351061 0.259489 -0.621059 31 6 0 7.592878 0.690246 -1.199857 32 1 0 -1.546094 -2.022115 1.030784 33 1 0 -0.276013 1.058627 1.067314 34 1 0 -1.686985 0.415228 1.941654 35 1 0 -0.136033 -2.161334 -1.680309 36 1 0 -1.798183 -2.704763 -1.362318 37 1 0 -0.431153 -3.534226 -0.594202 38 1 0 -0.977968 1.169056 -1.370320 39 1 0 -2.749650 -0.027907 -2.539686 40 1 0 -5.987001 -1.196479 1.013829 41 1 0 -5.168016 -0.323392 -3.109800 42 1 0 -3.575919 2.105116 2.215308 43 1 0 3.075285 -1.318188 3.228429 44 1 0 -2.837137 4.394058 -1.178544 45 1 0 5.136708 -1.134267 2.216527 46 1 0 3.034824 0.045175 -1.332363 47 1 0 7.258170 -0.381559 1.224000 48 1 0 5.178560 0.795941 -2.345141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.729508 4.676439 0.000000 4 O 4.608499 4.266320 6.288054 0.000000 5 N 5.053758 3.457994 6.092746 2.961219 0.000000 6 N 2.560983 5.320989 8.696335 3.097331 4.781497 7 N 5.952727 4.601149 6.410575 2.834624 1.352494 8 N 7.133394 4.638874 5.977936 4.777695 2.189666 9 N 9.356397 12.777252 15.718987 9.454262 10.980727 10 C 3.848225 2.896899 5.667737 1.403107 2.467168 11 C 2.838703 3.139348 6.363944 2.389688 3.829085 12 C 3.647947 2.921894 6.376000 2.403777 1.447598 13 C 5.000983 2.371472 4.132020 2.417768 2.855828 14 C 3.930362 4.184072 6.413341 2.800610 5.016047 15 C 1.748379 4.156060 7.825778 3.020639 4.297250 16 C 5.218579 1.355010 3.586346 3.731673 3.347455 17 C 6.234110 3.614961 3.609008 2.743409 3.640762 18 C 2.537554 6.230979 9.947487 4.363039 5.614826 19 C 6.522425 2.334654 2.342138 4.861314 4.381989 20 C 7.377937 4.108565 2.352641 4.130320 4.612438 21 C 5.915087 3.503641 5.814845 4.191262 1.343152 22 C 1.717912 5.985478 10.123530 5.113259 5.827860 23 C 7.477516 3.590524 1.337494 4.988509 4.900546 24 C 3.985930 7.599233 11.097740 5.138538 6.553054 25 C 7.081870 5.128067 6.307364 4.040908 2.086683 26 C 4.717024 8.702315 12.405787 6.518569 7.725037 27 C 4.965816 7.988876 11.012947 4.812258 6.554792 28 C 6.090255 9.964668 13.499702 7.425765 8.722314 29 C 6.285547 9.345767 12.226875 5.977427 7.701285 30 C 6.767062 10.256676 13.421494 7.196492 8.714382 31 C 8.199420 11.647195 14.680126 8.421401 9.948398 32 H 2.783947 2.403319 6.054979 3.301170 4.081232 33 H 3.337379 3.894863 7.422869 2.556038 2.074932 34 H 3.303443 2.300668 6.403745 3.347960 2.059863 35 H 4.384351 5.017584 6.974910 2.502381 5.182172 36 H 4.800027 4.015994 5.490107 3.081493 5.153859 37 H 3.845714 4.708767 7.102851 3.830999 5.928027 38 H 5.202843 4.578419 6.375583 0.972212 2.492533 39 H 6.436101 4.489247 4.495886 2.319197 3.884692 40 H 6.929581 2.571802 2.605648 5.833189 5.061890 41 H 8.330963 5.191390 2.593830 4.751119 5.429036 42 H 5.785274 3.063400 5.816768 4.842221 2.129679 43 H 2.455796 6.790292 11.079668 6.151961 6.639227 44 H 8.032809 6.132921 6.763820 4.644376 3.127234 45 H 4.454085 8.698246 12.654323 7.035236 8.019404 46 H 4.882698 7.348826 10.078625 3.853495 5.846437 47 H 6.796880 10.834906 14.499498 8.474546 9.656636 48 H 7.105540 9.807729 12.335250 6.114061 7.967018 6 7 8 9 10 6 N 0.000000 7 N 5.114107 0.000000 8 N 6.954678 2.257180 0.000000 9 N 7.605666 10.622386 12.687746 0.000000 10 C 3.191090 2.983167 4.420707 10.294861 0.000000 11 C 2.485990 4.474636 5.860141 10.028109 1.559333 12 C 3.514959 2.426122 3.602706 10.281693 1.548703 13 C 4.643358 3.365441 4.196042 11.746481 1.535833 14 C 3.024294 5.402180 6.922984 10.097598 2.550975 15 C 1.294456 4.925867 6.472482 8.862598 2.542879 16 C 5.501986 4.185234 4.347531 12.851156 2.575977 17 C 5.466192 3.679648 4.541022 12.137464 2.545615 18 C 1.378002 5.999260 7.763517 6.866598 4.396110 19 C 6.834744 5.085940 4.823942 14.151421 3.864996 20 C 6.805390 4.666856 4.999595 13.495256 3.839799 21 C 6.018679 2.199689 1.319811 12.222381 3.530704 22 C 2.311809 6.476014 7.942748 7.776000 4.779051 23 C 7.374681 5.264961 5.112670 14.422277 4.330246 24 C 2.453364 6.696108 8.619003 5.391439 5.492292 25 C 6.422968 1.322454 1.354110 11.725194 4.083395 26 C 3.734294 7.918756 9.755420 4.832543 6.795836 27 C 2.826791 6.417774 8.519177 4.836570 5.511264 28 C 4.869050 8.754496 10.672576 3.509392 7.882028 29 C 4.210064 7.419211 9.551782 3.513310 6.801049 30 C 5.062778 8.534282 10.582178 2.595518 7.887541 31 C 6.464510 9.659086 11.722823 1.159320 9.206699 32 H 3.326275 4.967346 5.974822 10.931437 2.142997 33 H 2.918599 2.711776 4.203005 9.283346 2.159920 34 H 3.938008 3.303236 3.920102 10.915056 2.196696 35 H 2.785258 5.315278 7.096004 9.299704 2.817642 36 H 4.057170 5.506754 6.831980 11.051669 2.768116 37 H 3.269640 6.409291 7.882501 10.175605 3.499801 38 H 3.745640 2.004078 4.096965 9.579367 1.933520 39 H 5.229309 3.593739 4.878895 11.429060 2.702024 40 H 7.571787 5.897537 5.331782 14.994498 4.727691 41 H 7.546539 5.265199 5.621412 13.906354 4.709210 42 H 6.337855 3.227235 2.148728 12.820048 3.916905 43 H 3.353454 7.319266 8.683549 7.744718 5.794932 44 H 7.151098 2.100773 2.147248 11.925388 4.923941 45 H 4.092697 8.377576 10.064168 5.635238 7.109529 46 H 2.446117 5.616223 7.784866 5.658900 4.701565 47 H 5.835282 9.731768 11.588565 3.486323 8.873221 48 H 4.841999 7.507587 9.697241 3.492730 7.111777 11 12 13 14 15 11 C 0.000000 12 C 2.550467 0.000000 13 C 2.524409 2.530174 0.000000 14 C 1.531895 3.905934 3.088019 0.000000 15 C 1.506463 2.883296 3.863349 2.492228 0.000000 16 C 3.179132 3.082862 1.392869 3.881593 4.488320 17 C 3.548474 3.650744 1.394588 3.608388 4.899364 18 C 3.669384 4.367943 5.876141 4.287802 2.216596 19 C 4.453696 4.387191 2.448134 4.900668 5.825209 20 C 4.726781 4.810169 2.437383 4.677440 6.153630 21 C 4.825357 2.530929 3.448852 6.031082 5.395851 22 C 3.914984 4.513384 6.164814 4.773009 2.435957 23 C 5.071267 5.083038 2.794535 5.211437 6.520537 24 C 4.931820 5.468718 7.001359 5.337707 3.581665 25 C 5.611320 3.470380 4.080079 6.526479 6.163700 26 C 6.157890 6.644217 8.307261 6.585643 4.723920 27 C 5.200324 5.650155 6.979107 5.400706 4.110674 28 C 7.346133 7.750739 9.398910 7.662627 5.970461 29 C 6.560688 6.914385 8.243602 6.666930 5.495765 30 C 7.522631 7.871315 9.374276 7.701494 6.296437 31 C 8.902400 9.192468 10.673755 9.013359 7.713832 32 H 1.094532 2.834800 2.622503 2.155891 2.112526 33 H 2.842382 1.091964 3.460451 4.165544 2.611368 34 H 2.740317 1.089403 2.869283 4.223358 3.036019 35 H 2.161084 4.165088 3.556299 1.090301 2.741287 36 H 2.171347 4.248368 2.721427 1.092689 3.445373 37 H 2.165022 4.705460 4.028046 1.092637 2.727306 38 H 3.219527 2.411915 2.729740 3.762242 3.743634 39 H 3.720349 3.889959 2.125982 3.579160 4.916072 40 H 5.173475 5.064201 3.423683 5.694633 6.470980 41 H 5.603592 5.722613 3.422260 5.367236 7.008676 42 H 4.977198 2.867466 3.736813 6.267803 5.543077 43 H 4.951154 5.383291 7.163003 5.818481 3.496104 44 H 6.468896 4.453235 4.880141 7.250856 7.018112 45 H 6.344751 6.866786 8.593237 6.872628 4.852660 46 H 4.541388 5.005087 6.111654 4.662581 3.697075 47 H 8.287716 8.677816 10.393232 8.627342 6.869236 48 H 7.022993 7.316354 8.477298 7.010723 6.126946 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.615225 6.784302 0.000000 19 C 1.383465 2.781749 7.976904 0.000000 20 C 2.753856 1.390019 8.122063 2.422581 0.000000 21 C 3.473436 4.170473 6.795714 4.201557 4.803212 22 C 6.635453 7.264200 1.367347 7.989072 8.531344 23 C 2.366077 2.385655 8.623456 1.386341 1.385300 24 C 7.879599 7.753215 1.475467 9.234202 9.126159 25 C 4.651042 4.209019 7.281071 5.268675 4.871031 26 C 9.104250 9.117680 2.511696 10.470748 10.485322 27 C 8.042914 7.503233 2.479747 9.350881 8.882187 28 C 10.287660 10.100654 3.781313 11.647240 11.481718 29 C 9.357753 8.665012 3.759446 10.647812 10.032834 30 C 10.404948 9.902124 4.271122 11.731432 11.280624 31 C 11.750365 11.119283 5.707290 13.061897 12.487510 32 H 2.757338 3.819143 4.312591 3.976712 4.786827 33 H 4.134673 4.475933 3.570365 5.460826 5.728987 34 H 2.926439 4.175284 4.634279 4.212036 5.175759 35 H 4.602698 3.829867 4.089207 5.627902 4.997089 36 H 3.438126 2.974842 5.350168 4.221255 3.836556 37 H 4.602908 4.606327 4.324578 5.566837 5.565653 38 H 4.003424 2.908738 4.881778 5.057859 4.221246 39 H 3.346828 1.083176 6.569257 3.864833 2.149389 40 H 2.151842 3.864024 8.632284 1.082323 3.407485 41 H 3.836836 2.163894 8.891402 3.396702 1.083079 42 H 3.365130 4.644467 7.041049 4.019606 5.157689 43 H 7.550060 8.300585 2.210157 8.893045 9.554388 44 H 5.537440 4.751380 8.013874 6.037039 5.305499 45 H 9.247529 9.523228 2.742157 10.614269 10.863347 46 H 7.259099 6.527028 2.661613 8.524938 7.897690 47 H 11.230657 11.138094 4.658486 12.597914 12.516987 48 H 9.681016 8.733440 4.627356 10.917155 10.069148 21 22 23 24 25 21 C 0.000000 22 C 6.842547 0.000000 23 C 4.795230 8.825506 0.000000 24 C 7.788781 2.541581 9.768268 0.000000 25 C 2.085218 7.683735 5.343787 7.972055 0.000000 26 C 8.902469 3.041058 11.076368 1.399214 9.159702 27 C 7.859343 3.763413 9.697427 1.399393 7.681455 28 C 9.924936 4.421404 12.169696 2.420711 9.968013 29 C 8.997905 4.947789 10.924464 2.419518 8.624297 30 C 9.970731 5.216905 12.104447 2.795924 9.727530 31 C 11.198133 6.629601 13.374020 4.232122 10.801281 32 H 4.832069 4.227401 4.826323 5.692130 5.969694 33 H 3.248468 3.810328 6.116342 4.551629 3.879470 34 H 2.651437 4.455454 5.165071 5.885505 4.134211 35 H 6.327361 4.867281 5.765741 4.886713 6.497802 36 H 6.025882 5.795563 4.362978 6.395382 6.490901 37 H 6.911563 4.670356 5.969025 5.387631 7.549014 38 H 3.712670 5.629554 5.114116 5.542608 3.200649 39 H 4.633244 7.240564 3.373248 7.367848 4.244740 40 H 4.676236 8.493944 2.159941 9.953938 5.982962 41 H 5.621762 9.403432 2.141621 9.799495 5.366182 42 H 1.080529 6.882674 4.866937 8.155583 3.144875 43 H 7.576210 1.079677 9.793476 2.945799 8.482169 44 H 3.128636 8.526942 5.908097 8.568719 1.080122 45 H 9.117968 2.754573 11.334484 2.160321 9.600004 46 H 7.179976 4.015974 8.776907 2.142829 6.888690 47 H 10.821665 5.089058 13.168397 3.404745 10.924741 48 H 9.270962 5.886240 11.063502 3.403524 8.659602 26 27 28 29 30 26 C 0.000000 27 C 2.411913 0.000000 28 C 1.385509 2.787224 0.000000 29 C 2.784476 1.385988 2.421589 0.000000 30 C 2.408869 2.410519 1.399006 1.398630 0.000000 31 C 3.721731 3.724537 2.454819 2.456963 1.436199 32 H 6.811381 6.130499 8.076314 7.508490 8.384471 33 H 5.689158 4.754580 6.755135 5.986386 6.885298 34 H 6.947342 6.289844 8.149909 7.595316 8.438124 35 H 6.190948 4.703749 7.133336 5.882857 7.004626 36 H 7.664544 6.375787 8.723215 7.610496 8.703243 37 H 6.503769 5.618847 7.609815 6.865001 7.771192 38 H 6.895911 5.122017 7.727056 6.189113 7.423164 39 H 8.760062 6.940552 9.635399 8.009856 9.305196 40 H 11.132814 10.178180 12.358104 11.502294 12.530781 41 H 11.181155 9.428928 12.105222 10.501348 11.799268 42 H 9.202509 8.392747 10.308915 9.590739 10.487910 43 H 2.939202 4.301897 4.270230 5.304639 5.295123 44 H 9.758132 8.128658 10.457981 8.950961 10.091008 45 H 1.084915 3.400219 2.133366 3.869214 3.386606 46 H 3.388784 1.083910 3.871016 2.151268 3.398428 47 H 2.148982 3.871372 1.084181 3.402578 2.153609 48 H 3.868712 2.148559 3.402449 1.084256 2.152905 31 32 33 34 35 31 C 0.000000 32 H 9.790479 0.000000 33 H 8.197269 3.332478 0.000000 34 H 9.801050 2.605796 1.780246 0.000000 35 H 8.252176 3.059032 4.235230 4.707732 0.000000 36 H 9.987217 2.501299 4.731091 4.545651 1.777407 37 H 9.088347 2.483979 4.886615 4.858587 1.775262 38 H 8.585902 4.033812 2.539093 3.469890 3.449122 39 H 10.453649 4.263059 4.506649 4.626882 3.481527 40 H 13.887881 4.517036 6.140338 4.684933 6.513306 41 H 12.942788 5.757466 6.579510 6.179023 5.544576 42 H 11.764660 4.749455 3.647247 2.549251 6.723931 43 H 6.637181 5.165491 4.642291 5.228741 5.926143 44 H 11.068148 6.907619 4.767424 5.185516 7.107805 45 H 4.586207 6.845006 5.952060 7.002805 6.636414 46 H 4.605381 5.553644 4.212740 5.757743 3.878670 47 H 2.671306 8.957892 7.672197 9.009201 8.141059 48 H 2.674281 8.034879 6.439427 8.102917 6.118200 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.959708 4.798148 0.000000 39 H 3.075231 4.631912 2.437005 0.000000 40 H 5.046503 6.238451 6.030782 4.947067 0.000000 41 H 4.481115 6.251045 4.775950 2.502166 4.293872 42 H 6.252575 7.041667 4.525736 5.276597 4.261150 43 H 6.837268 5.640784 6.615416 8.298545 9.329753 44 H 7.176800 8.305896 3.727456 4.627541 6.781021 45 H 7.960358 6.682894 7.453860 9.275788 11.188711 46 H 5.560667 5.036863 4.167379 5.909578 9.404236 47 H 9.700714 8.507106 8.773191 10.697984 13.271881 48 H 7.867389 7.299658 6.244384 7.973273 11.828870 41 42 43 44 45 41 H 0.000000 42 H 6.065410 0.000000 43 H 10.445802 7.548771 0.000000 44 H 5.605094 4.159722 9.327802 0.000000 45 H 11.628182 9.295347 2.303744 10.279644 0.000000 46 H 8.401292 7.780183 4.760380 7.308650 4.289944 47 H 13.160369 11.159916 4.731970 11.423395 2.460138 48 H 10.435001 9.957537 6.321233 8.863340 4.953410 46 47 48 46 H 0.000000 47 H 4.955174 0.000000 48 H 2.486961 4.295352 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): 0.2831172 0.0631166 0.0600435 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 3106.7180867044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3106.6758594227 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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(RwB97XD) = -1794.97697747 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0075 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 0.13594392D+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= 1.83D+02 5.37D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.58D+01 1.11D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.53D-01 1.79D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 8.17D-03 1.15D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 5.99D-05 9.29D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 3.25D-07 5.70D-05. 136 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.47D-09 2.63D-06. 61 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 7.67D-12 1.68D-07. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 3.76D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1064 with 147 vectors. Isotropic polarizability for W= 0.000000 272.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09670 -24.86647 -24.85056 -19.27994 -14.56017 Alpha occ. eigenvalues -- -14.49635 -14.46706 -14.45570 -14.45217 -10.41192 Alpha occ. eigenvalues -- -10.40691 -10.39421 -10.38533 -10.38157 -10.36575 Alpha occ. eigenvalues -- -10.36114 -10.35818 -10.35241 -10.35025 -10.33908 Alpha occ. eigenvalues -- -10.33869 -10.33854 -10.33222 -10.33095 -10.32973 Alpha occ. eigenvalues -- -10.32881 -10.32814 -10.32705 -10.32187 -10.31923 Alpha occ. eigenvalues -- -10.29657 -8.11640 -6.06546 -6.06183 -6.05873 Alpha occ. eigenvalues -- -1.35234 -1.34153 -1.20524 -1.14735 -1.08912 Alpha occ. eigenvalues -- -1.02342 -1.00804 -0.99078 -0.98323 -0.96238 Alpha occ. eigenvalues -- -0.93479 -0.91837 -0.90415 -0.88015 -0.87393 Alpha occ. eigenvalues -- -0.87049 -0.85258 -0.83450 -0.77771 -0.75785 Alpha occ. eigenvalues -- -0.74363 -0.74193 -0.73873 -0.72766 -0.70862 Alpha occ. eigenvalues -- -0.70179 -0.68949 -0.66763 -0.65646 -0.64722 Alpha occ. eigenvalues -- -0.64193 -0.63741 -0.62028 -0.61562 -0.59806 Alpha occ. eigenvalues -- -0.59318 -0.58556 -0.57454 -0.56977 -0.56571 Alpha occ. eigenvalues -- -0.56047 -0.55351 -0.54774 -0.54335 -0.53777 Alpha occ. eigenvalues -- -0.53248 -0.52988 -0.52799 -0.52273 -0.51698 Alpha occ. eigenvalues -- -0.50762 -0.49566 -0.49254 -0.48567 -0.48145 Alpha occ. eigenvalues -- -0.46895 -0.46371 -0.45970 -0.45532 -0.45465 Alpha occ. eigenvalues -- -0.45063 -0.44859 -0.44254 -0.43810 -0.43489 Alpha occ. eigenvalues -- -0.41536 -0.41203 -0.38953 -0.38285 -0.37878 Alpha occ. eigenvalues -- -0.37554 -0.36604 -0.36129 -0.35766 -0.35130 Alpha occ. eigenvalues -- -0.34810 -0.33244 -0.30683 Alpha virt. eigenvalues -- -0.00187 0.03323 0.04459 0.04999 0.05648 Alpha virt. eigenvalues -- 0.06518 0.07283 0.11015 0.11678 0.11701 Alpha virt. eigenvalues -- 0.14569 0.15124 0.16488 0.17479 0.18355 Alpha virt. eigenvalues -- 0.18706 0.19165 0.19669 0.20297 0.21245 Alpha virt. eigenvalues -- 0.21501 0.21865 0.22116 0.22461 0.23634 Alpha virt. eigenvalues -- 0.23891 0.24097 0.24565 0.25285 0.25757 Alpha virt. eigenvalues -- 0.26110 0.26442 0.27184 0.27903 0.28106 Alpha virt. eigenvalues -- 0.28644 0.28969 0.29276 0.30614 0.31529 Alpha virt. eigenvalues -- 0.32095 0.32288 0.32845 0.34028 0.34665 Alpha virt. eigenvalues -- 0.36156 0.36963 0.37434 0.37685 0.39130 Alpha virt. eigenvalues -- 0.40202 0.40707 0.41464 0.42494 0.43756 Alpha virt. eigenvalues -- 0.44595 0.45134 0.45766 0.47354 0.48455 Alpha virt. eigenvalues -- 0.50599 0.51078 0.51475 0.52301 0.55469 Alpha virt. eigenvalues -- 0.55931 0.57130 0.57689 0.58121 0.58965 Alpha virt. eigenvalues -- 0.59282 0.59371 0.59860 0.60687 0.61434 Alpha virt. eigenvalues -- 0.61705 0.62228 0.62392 0.62528 0.63805 Alpha virt. eigenvalues -- 0.64028 0.64821 0.65054 0.65505 0.65687 Alpha virt. eigenvalues -- 0.65819 0.66506 0.66880 0.67240 0.68300 Alpha virt. eigenvalues -- 0.68491 0.68590 0.69211 0.69664 0.70415 Alpha virt. eigenvalues -- 0.71354 0.72122 0.72739 0.73159 0.73283 Alpha virt. eigenvalues -- 0.73875 0.74043 0.74382 0.75383 0.75498 Alpha virt. eigenvalues -- 0.76101 0.77444 0.78943 0.79249 0.80004 Alpha virt. eigenvalues -- 0.80933 0.81114 0.82129 0.82392 0.83231 Alpha virt. eigenvalues -- 0.84273 0.84698 0.85765 0.86079 0.86368 Alpha virt. eigenvalues -- 0.86664 0.87180 0.87302 0.88144 0.88922 Alpha virt. eigenvalues -- 0.89405 0.90011 0.90119 0.90540 0.90857 Alpha virt. eigenvalues -- 0.91459 0.92037 0.92984 0.93222 0.93895 Alpha virt. eigenvalues -- 0.94439 0.95225 0.95607 0.95815 0.96214 Alpha virt. eigenvalues -- 0.96446 0.97086 0.97535 0.98114 0.98707 Alpha virt. eigenvalues -- 0.99784 1.01033 1.01682 1.02201 1.03096 Alpha virt. eigenvalues -- 1.03229 1.04171 1.05687 1.05767 1.06243 Alpha virt. eigenvalues -- 1.07074 1.07528 1.07846 1.09365 1.09979 Alpha virt. eigenvalues -- 1.11432 1.12090 1.12754 1.14852 1.16313 Alpha virt. eigenvalues -- 1.17649 1.19275 1.20326 1.20924 1.21550 Alpha virt. eigenvalues -- 1.23020 1.23265 1.24233 1.24625 1.25514 Alpha virt. eigenvalues -- 1.26523 1.27184 1.28733 1.29353 1.29892 Alpha virt. eigenvalues -- 1.30596 1.30793 1.31764 1.33135 1.34545 Alpha virt. eigenvalues -- 1.35492 1.36469 1.36977 1.38867 1.39467 Alpha virt. eigenvalues -- 1.39975 1.40650 1.42315 1.42891 1.43631 Alpha virt. eigenvalues -- 1.44369 1.45075 1.45114 1.45720 1.45921 Alpha virt. eigenvalues -- 1.46328 1.46564 1.47402 1.47970 1.49067 Alpha virt. eigenvalues -- 1.50635 1.50947 1.51389 1.52077 1.53178 Alpha virt. eigenvalues -- 1.53879 1.55334 1.56297 1.56909 1.58123 Alpha virt. eigenvalues -- 1.59662 1.59727 1.61225 1.61415 1.63344 Alpha virt. eigenvalues -- 1.65066 1.66592 1.68144 1.70447 1.70827 Alpha virt. eigenvalues -- 1.72284 1.73199 1.75369 1.76717 1.78280 Alpha virt. eigenvalues -- 1.79797 1.80868 1.82522 1.83093 1.83924 Alpha virt. eigenvalues -- 1.84197 1.84777 1.85837 1.86393 1.87383 Alpha virt. eigenvalues -- 1.88259 1.88534 1.88853 1.89535 1.89919 Alpha virt. eigenvalues -- 1.89996 1.90961 1.92693 1.93323 1.93870 Alpha virt. eigenvalues -- 1.95024 1.96327 1.96839 1.97623 1.99176 Alpha virt. eigenvalues -- 1.99523 2.00286 2.00526 2.01196 2.01797 Alpha virt. eigenvalues -- 2.01993 2.02481 2.02968 2.03735 2.04501 Alpha virt. eigenvalues -- 2.05487 2.06008 2.06209 2.06397 2.07912 Alpha virt. eigenvalues -- 2.08626 2.08866 2.10504 2.11743 2.13088 Alpha virt. eigenvalues -- 2.13381 2.14229 2.14427 2.15185 2.16248 Alpha virt. eigenvalues -- 2.16792 2.17545 2.18346 2.18864 2.19762 Alpha virt. eigenvalues -- 2.20265 2.20870 2.22700 2.23434 2.24060 Alpha virt. eigenvalues -- 2.25880 2.26573 2.28638 2.29628 2.30418 Alpha virt. eigenvalues -- 2.31484 2.32323 2.32560 2.33348 2.33916 Alpha virt. eigenvalues -- 2.35189 2.35359 2.35887 2.36505 2.37421 Alpha virt. eigenvalues -- 2.37797 2.38900 2.39082 2.40515 2.40897 Alpha virt. eigenvalues -- 2.42955 2.43288 2.43585 2.44997 2.45525 Alpha virt. eigenvalues -- 2.46807 2.47854 2.48109 2.49019 2.49442 Alpha virt. eigenvalues -- 2.50291 2.52062 2.53210 2.53682 2.54512 Alpha virt. eigenvalues -- 2.55664 2.56773 2.56912 2.57926 2.58277 Alpha virt. eigenvalues -- 2.58998 2.60336 2.61631 2.61913 2.63326 Alpha virt. eigenvalues -- 2.64368 2.65380 2.65782 2.66125 2.66419 Alpha virt. eigenvalues -- 2.66830 2.67537 2.67998 2.69294 2.69796 Alpha virt. eigenvalues -- 2.69942 2.72041 2.73045 2.73829 2.74066 Alpha virt. eigenvalues -- 2.75133 2.76557 2.77193 2.77651 2.78124 Alpha virt. eigenvalues -- 2.79905 2.81200 2.83013 2.83621 2.84096 Alpha virt. eigenvalues -- 2.85041 2.86327 2.87551 2.88282 2.91100 Alpha virt. eigenvalues -- 2.91270 2.92656 2.93040 2.94447 2.96944 Alpha virt. eigenvalues -- 2.97680 2.99572 2.99680 3.01622 3.03111 Alpha virt. eigenvalues -- 3.05202 3.06027 3.09856 3.12935 3.13327 Alpha virt. eigenvalues -- 3.14084 3.15062 3.17125 3.18534 3.20990 Alpha virt. eigenvalues -- 3.21785 3.26366 3.27438 3.27794 3.28011 Alpha virt. eigenvalues -- 3.32407 3.33740 3.35503 3.38715 3.39797 Alpha virt. eigenvalues -- 3.43953 3.44763 3.47096 3.48575 3.54102 Alpha virt. eigenvalues -- 3.54877 3.55653 3.56131 3.58302 3.60498 Alpha virt. eigenvalues -- 3.62263 3.64666 3.65431 3.86651 3.89089 Alpha virt. eigenvalues -- 3.92718 4.04065 4.11843 4.15170 4.16887 Alpha virt. eigenvalues -- 4.17187 4.18426 4.22555 4.23475 4.23980 Alpha virt. eigenvalues -- 4.26034 4.28207 4.31513 4.36611 4.40539 Alpha virt. eigenvalues -- 4.45159 4.45352 4.49955 4.51147 4.52338 Alpha virt. eigenvalues -- 4.52718 4.56845 4.60865 4.68626 4.72207 Alpha virt. eigenvalues -- 4.72701 4.84574 4.94557 4.99867 5.40554 Alpha virt. eigenvalues -- 5.79954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.379272 -0.000076 -0.000000 0.000015 0.000041 -0.082424 2 F -0.000076 9.115551 -0.000001 0.000014 -0.001047 -0.000000 3 F -0.000000 -0.000001 9.077252 0.000000 -0.000000 -0.000000 4 O 0.000015 0.000014 0.000000 8.202252 -0.004915 0.003369 5 N 0.000041 -0.001047 -0.000000 -0.004915 6.754341 0.000016 6 N -0.082424 -0.000000 -0.000000 0.003369 0.000016 6.835137 7 N -0.000002 -0.000005 -0.000000 -0.014510 0.269543 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.076178 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002544 0.000904 0.000000 0.231156 -0.041864 -0.002960 11 C -0.061728 -0.005667 -0.000000 -0.063960 0.003620 -0.063984 12 C 0.002619 -0.001935 -0.000000 -0.043151 0.237669 -0.003843 13 C -0.000192 -0.057874 0.000028 -0.056638 -0.011006 0.000059 14 C 0.002981 0.000086 -0.000000 -0.002441 -0.000080 -0.005269 15 C 0.299736 -0.000023 0.000000 -0.003324 0.000357 0.458183 16 C -0.000066 0.268286 0.003235 0.002987 -0.000221 -0.000002 17 C 0.000004 0.002846 0.003090 -0.005952 0.000683 0.000002 18 C -0.085018 -0.000000 -0.000000 0.000298 -0.000005 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0.000002 -0.000052 -0.028146 0.004888 0.374835 0.000006 21 C 0.000000 0.001059 0.000000 0.000003 0.000000 0.394500 22 C -0.000055 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002618 -0.026856 -0.032030 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000287 0.000020 -0.000000 0.000000 0.005659 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004049 -0.000174 -0.000017 0.000004 0.000000 -0.000006 33 H 0.000000 0.000504 -0.000017 -0.000000 -0.000000 -0.000060 34 H -0.000007 0.000135 -0.000035 -0.000000 0.000000 0.001513 35 H -0.025302 -0.000141 0.000040 -0.000000 -0.000000 0.000000 36 H -0.027536 -0.000047 0.000014 -0.000001 -0.000003 -0.000000 37 H 0.568852 0.000003 0.000008 0.000000 0.000000 0.000000 38 H 0.000003 0.349056 -0.000464 -0.000000 0.000001 -0.000017 39 H 0.000008 -0.000464 0.522505 0.000009 -0.003942 0.000000 40 H 0.000000 -0.000000 0.000009 0.518451 -0.000104 0.000013 41 H 0.000000 0.000001 -0.003942 -0.000104 0.531325 -0.000000 42 H 0.000000 -0.000017 0.000000 0.000013 -0.000000 0.494161 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029578 0.000000 -0.000023 0.000102 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000492 -0.000000 -0.000000 5 N 0.000000 0.004774 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003806 -0.000000 0.000008 0.014602 0.000001 -0.000003 7 N 0.000000 -0.048390 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039633 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000562 0.000521 10 C 0.000000 0.000005 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000031 0.000000 0.000000 -0.000058 0.000000 0.000000 12 C 0.000000 -0.000124 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.002270 -0.000000 -0.000002 -0.000350 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000011 -0.000000 -0.000000 0.000000 0.000000 18 C -0.004924 0.000000 -0.009869 -0.009755 -0.000151 -0.000151 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006036 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364425 -0.000000 0.004385 0.000619 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005430 0.000000 -0.034862 -0.034385 0.002332 0.002462 25 C 0.000000 0.406026 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002485 -0.000000 0.372277 0.004172 -0.028901 0.000508 27 C -0.000182 0.000000 0.004547 0.376984 0.000506 -0.028191 28 C 0.000080 -0.000000 -0.032600 0.000428 0.379270 0.003732 29 C 0.000002 -0.000000 0.000483 -0.032946 0.003697 0.380397 30 C -0.000000 -0.000000 0.003191 0.003074 -0.036327 -0.037936 31 C 0.000000 0.000000 -0.000200 -0.000164 -0.004241 -0.004487 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000042 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000109 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 0.000000 0.000000 43 H 0.493229 -0.000000 0.002019 -0.000008 -0.000001 0.000000 44 H -0.000000 0.513225 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002019 -0.000000 0.569290 -0.000126 -0.004033 0.000014 46 H -0.000008 -0.000000 -0.000126 0.509325 0.000013 -0.003597 47 H -0.000001 0.000000 -0.004033 0.000013 0.532628 -0.000129 48 H 0.000000 0.000000 0.000014 -0.003597 -0.000129 0.530053 Mulliken charges: 1 1 S 0.257325 2 F -0.310535 3 F -0.294415 4 O -0.572421 5 N -0.276898 6 N -0.430946 7 N -0.316503 8 N -0.466338 9 N -0.464278 10 C 0.248199 11 C -0.130616 12 C -0.101925 13 C -0.006371 14 C -0.356103 15 C 0.045284 16 C 0.333494 17 C -0.140978 18 C 0.254223 19 C -0.241549 20 C -0.184101 21 C 0.260914 22 C -0.380860 23 C 0.377056 24 C 0.069622 25 C 0.210020 26 C -0.148766 27 C -0.142635 28 C -0.117427 29 C -0.113476 30 C 0.061741 31 C 0.245874 32 H 0.133292 33 H 0.183886 34 H 0.154351 35 H 0.173295 36 H 0.129774 37 H 0.129565 38 H 0.345669 39 H 0.155791 40 H 0.164888 41 H 0.152618 42 H 0.171729 43 H 0.171844 44 H 0.158178 45 H 0.125503 46 H 0.171426 47 H 0.154772 48 H 0.156806 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.257325 2 F -0.310535 3 F -0.294415 4 O -0.226752 5 N -0.276898 6 N -0.430946 7 N -0.316503 8 N -0.466338 9 N -0.464278 10 C 0.248199 11 C 0.002677 12 C 0.236312 13 C -0.006371 14 C 0.076531 15 C 0.045284 16 C 0.333494 17 C 0.014813 18 C 0.254223 19 C -0.076661 20 C -0.031483 21 C 0.432642 22 C -0.209016 23 C 0.377056 24 C 0.069622 25 C 0.368198 26 C -0.023263 27 C 0.028791 28 C 0.037345 29 C 0.043329 30 C 0.061741 31 C 0.245874 APT charges: 1 1 S -0.164802 2 F -0.497799 3 F -0.592846 4 O -0.671865 5 N -0.308124 6 N -0.544955 7 N -0.334976 8 N -0.493686 9 N -0.404306 10 C 0.524429 11 C 0.045146 12 C 0.247302 13 C -0.207861 14 C -0.011386 15 C 0.390379 16 C 0.536578 17 C 0.032588 18 C 0.183222 19 C -0.210860 20 C -0.161370 21 C 0.334087 22 C -0.083094 23 C 0.700033 24 C 0.220294 25 C 0.268705 26 C -0.140973 27 C -0.161110 28 C 0.018880 29 C 0.054555 30 C -0.033391 31 C 0.264964 32 H 0.002381 33 H -0.008828 34 H 0.048868 35 H 0.050160 36 H -0.007196 37 H -0.010394 38 H 0.384330 39 H 0.094891 40 H 0.090061 41 H 0.061317 42 H 0.093794 43 H 0.094315 44 H 0.064583 45 H 0.045399 46 H 0.096543 47 H 0.049466 48 H 0.052552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.164802 2 F -0.497799 3 F -0.592846 4 O -0.287534 5 N -0.308124 6 N -0.544955 7 N -0.334976 8 N -0.493686 9 N -0.404306 10 C 0.524429 11 C 0.047528 12 C 0.287342 13 C -0.207861 14 C 0.021183 15 C 0.390379 16 C 0.536578 17 C 0.127479 18 C 0.183222 19 C -0.120800 20 C -0.100052 21 C 0.427881 22 C 0.011221 23 C 0.700033 24 C 0.220294 25 C 0.333288 26 C -0.095574 27 C -0.064567 28 C 0.068346 29 C 0.107107 30 C -0.033391 31 C 0.264964 Electronic spatial extent (au): = 17226.7111 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0697 Y= -2.5353 Z= 3.4824 Tot= 5.9260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -238.4437 YY= -188.7797 ZZ= -168.8651 XY= -4.5809 XZ= 21.7994 YZ= -5.0238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7475 YY= 9.9165 ZZ= 29.8311 XY= -4.5809 XZ= 21.7994 YZ= -5.0238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -488.0610 YYY= 21.1164 ZZZ= -50.8414 XYY= 6.9774 XXY= -127.1381 XXZ= 177.9835 XZZ= -28.1882 YZZ= 16.7764 YYZ= -37.0261 XYZ= 19.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24093.3258 YYYY= -2830.6275 ZZZZ= -1957.2949 XXXY= -569.4157 XXXZ= 1348.5243 YYYX= 348.0013 YYYZ= 101.9825 ZZZX= 17.8033 ZZZY= 184.8685 XXYY= -3804.9851 XXZZ= -3347.9502 YYZZ= -795.4910 XXYZ= 88.4348 YYXZ= 47.9175 ZZXY= -18.1771 N-N= 3.106675859423D+03 E-N=-1.041400363770D+04 KE= 1.781680716091D+03 Exact polarizability: 385.803 24.611 179.107 -17.243 -40.203 251.170 Approx polarizability: 379.212 25.733 209.099 -26.396 -55.637 340.204 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 --- -3.6909 -1.7657 -0.0009 -0.0005 0.0012 3.7991 Low frequencies --- 11.9150 22.3014 25.4358 Diagonal vibrational polarizability: 41.0499491 131.7211012 39.6386254 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 -- 11.8470 22.2150 25.4287 Red. masses -- 9.2892 8.1166 3.8774 Frc consts -- 0.0008 0.0024 0.0015 IR Inten -- 0.4184 0.2388 0.0173 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.17 -0.02 -0.04 0.01 -0.11 -0.02 -0.01 -0.02 2 9 0.03 0.08 0.04 0.11 0.01 0.03 0.02 -0.05 -0.01 3 9 -0.05 0.11 0.12 -0.08 -0.06 0.24 -0.02 0.06 0.03 4 8 -0.00 -0.13 -0.06 -0.09 0.03 -0.14 -0.00 -0.01 -0.02 5 7 0.12 -0.01 -0.10 -0.01 0.02 -0.07 0.02 -0.02 0.01 6 7 -0.03 -0.05 0.00 0.02 0.04 -0.08 0.00 -0.02 -0.01 7 7 0.14 -0.06 -0.12 -0.10 0.01 -0.10 0.02 -0.01 0.01 8 7 0.19 0.06 -0.13 -0.05 -0.02 0.01 0.03 -0.01 0.03 9 7 -0.11 0.27 0.08 0.16 -0.08 0.20 -0.00 0.01 0.00 10 6 0.01 -0.06 -0.03 -0.02 0.03 -0.10 0.00 -0.02 -0.02 11 6 -0.03 -0.07 0.00 0.02 0.03 -0.13 0.00 -0.02 -0.03 12 6 0.07 -0.03 -0.07 0.03 0.04 -0.11 0.01 -0.03 -0.01 13 6 -0.00 -0.02 0.01 -0.03 0.00 -0.01 -0.00 -0.01 -0.01 14 6 -0.06 -0.10 0.02 0.04 0.07 -0.15 0.01 -0.00 -0.05 15 6 -0.02 -0.09 -0.01 0.01 0.04 -0.11 -0.00 -0.02 -0.02 16 6 0.00 0.05 0.04 0.03 -0.00 0.05 0.01 -0.02 -0.00 17 6 -0.03 -0.05 0.02 -0.11 -0.01 0.02 -0.01 0.03 0.00 18 6 -0.03 -0.08 -0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 19 6 -0.01 0.09 0.08 0.02 -0.03 0.13 0.00 0.00 0.01 20 6 -0.04 -0.00 0.05 -0.13 -0.03 0.10 -0.02 0.05 0.01 21 6 0.15 0.06 -0.10 0.02 0.00 -0.01 0.02 -0.02 0.02 22 6 -0.01 -0.15 -0.02 -0.03 0.01 -0.06 -0.02 0.01 0.00 23 6 -0.03 0.07 0.09 -0.07 -0.04 0.16 -0.01 0.04 0.02 24 6 -0.04 -0.01 0.01 0.03 0.01 -0.00 -0.01 0.01 0.01 25 6 0.18 -0.02 -0.14 -0.12 -0.01 -0.05 0.02 -0.00 0.03 26 6 -0.04 -0.01 0.00 0.00 -0.04 0.04 -0.04 0.23 0.10 27 6 -0.07 0.05 0.04 0.09 0.04 0.01 0.03 -0.20 -0.08 28 6 -0.05 0.06 0.02 0.03 -0.06 0.09 -0.04 0.23 0.10 29 6 -0.08 0.12 0.06 0.12 0.02 0.06 0.03 -0.21 -0.08 30 6 -0.08 0.13 0.05 0.09 -0.03 0.10 -0.00 0.01 0.00 31 6 -0.09 0.21 0.07 0.13 -0.06 0.15 -0.00 0.01 0.00 32 1 -0.04 -0.04 0.01 0.02 -0.00 -0.14 0.00 -0.03 -0.04 33 1 0.08 -0.08 -0.09 0.03 0.06 -0.17 0.01 -0.03 -0.01 34 1 0.07 0.01 -0.05 0.09 0.03 -0.09 0.01 -0.03 -0.01 35 1 -0.05 -0.15 0.01 0.05 0.09 -0.13 0.01 0.01 -0.04 36 1 -0.06 -0.08 0.03 0.05 0.07 -0.17 0.01 0.01 -0.05 37 1 -0.09 -0.11 0.05 0.04 0.06 -0.17 0.00 -0.01 -0.06 38 1 0.04 -0.12 -0.08 -0.11 0.03 -0.13 0.01 -0.01 -0.00 39 1 -0.04 -0.10 -0.01 -0.16 0.00 -0.02 -0.02 0.04 0.00 40 1 -0.00 0.15 0.11 0.07 -0.03 0.18 0.01 -0.01 0.01 41 1 -0.06 -0.02 0.06 -0.20 -0.04 0.12 -0.03 0.08 0.02 42 1 0.14 0.10 -0.08 0.08 0.00 0.02 0.02 -0.02 0.01 43 1 -0.01 -0.18 -0.02 -0.05 -0.00 -0.04 -0.03 0.01 0.01 44 1 0.20 -0.04 -0.16 -0.19 -0.02 -0.05 0.02 0.00 0.03 45 1 -0.02 -0.06 -0.02 -0.04 -0.07 0.02 -0.06 0.41 0.18 46 1 -0.07 0.05 0.05 0.11 0.08 -0.02 0.05 -0.36 -0.14 47 1 -0.05 0.06 0.01 0.01 -0.10 0.11 -0.06 0.40 0.17 48 1 -0.10 0.18 0.08 0.16 0.04 0.07 0.05 -0.37 -0.15 4 5 6 A A A Frequencies -- 34.1250 36.6566 48.5526 Red. masses -- 8.1916 7.8657 8.2120 Frc consts -- 0.0056 0.0062 0.0114 IR Inten -- 0.7689 0.5140 0.2002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.07 -0.04 0.04 -0.04 0.01 -0.07 0.27 0.03 2 9 -0.06 0.33 0.04 -0.01 0.21 0.02 -0.01 -0.00 -0.02 3 9 0.05 -0.25 -0.07 0.01 0.24 -0.00 -0.03 0.11 -0.01 4 8 -0.01 0.04 -0.03 0.05 -0.04 -0.01 0.01 -0.10 -0.04 5 7 0.03 0.04 0.03 -0.04 -0.05 0.01 0.04 -0.10 0.01 6 7 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.01 -0.16 -0.06 7 7 -0.05 0.04 0.01 -0.17 -0.07 -0.04 -0.04 -0.11 -0.01 8 7 0.09 0.10 0.20 -0.22 -0.23 0.01 0.16 0.02 0.21 9 7 -0.01 0.01 0.02 0.01 0.05 -0.00 -0.01 0.08 0.07 10 6 -0.00 0.05 -0.02 0.04 -0.02 -0.00 0.01 -0.10 -0.04 11 6 -0.02 0.03 -0.03 0.03 -0.02 0.02 0.00 -0.10 -0.05 12 6 0.05 0.04 -0.02 0.06 -0.00 -0.02 0.04 -0.11 -0.04 13 6 -0.00 0.04 -0.01 0.04 -0.00 -0.01 0.00 -0.07 -0.04 14 6 -0.04 0.03 -0.02 0.02 -0.05 0.04 0.02 -0.09 -0.05 15 6 -0.02 0.00 -0.02 0.03 -0.02 0.01 -0.01 -0.06 -0.04 16 6 -0.02 0.15 0.01 0.01 0.13 0.01 -0.01 -0.01 -0.03 17 6 0.03 -0.15 -0.05 0.06 -0.07 -0.03 0.01 -0.09 -0.04 18 6 -0.01 -0.03 -0.02 0.04 -0.03 0.00 -0.03 0.02 -0.03 19 6 -0.01 0.06 -0.01 -0.00 0.21 0.01 -0.02 0.05 -0.02 20 6 0.05 -0.25 -0.07 0.06 -0.00 -0.03 -0.00 -0.04 -0.03 21 6 0.12 0.08 0.15 -0.07 -0.15 0.03 0.16 -0.01 0.15 22 6 -0.01 -0.08 -0.03 0.04 -0.04 0.00 -0.07 0.27 0.02 23 6 0.03 -0.15 -0.05 0.02 0.15 -0.01 -0.02 0.04 -0.02 24 6 -0.01 -0.02 -0.01 0.03 -0.02 -0.00 -0.02 -0.02 -0.04 25 6 -0.02 0.07 0.11 -0.28 -0.18 -0.03 0.04 -0.04 0.11 26 6 -0.02 0.04 0.02 0.03 -0.00 0.00 -0.02 -0.07 -0.04 27 6 -0.00 -0.07 -0.03 0.03 -0.03 -0.00 -0.01 0.02 -0.02 28 6 -0.02 0.05 0.03 0.03 0.01 -0.00 -0.02 -0.06 -0.02 29 6 -0.00 -0.07 -0.02 0.02 -0.02 -0.01 -0.01 0.04 0.00 30 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 31 6 -0.01 0.00 0.01 0.01 0.03 -0.00 -0.01 0.04 0.04 32 1 -0.03 0.05 -0.02 0.02 0.01 0.03 0.00 -0.11 -0.05 33 1 0.05 0.03 -0.08 0.05 0.05 -0.09 0.04 -0.12 -0.06 34 1 0.10 0.03 -0.01 0.14 -0.01 0.01 0.06 -0.12 -0.03 35 1 -0.04 0.02 -0.03 0.02 -0.07 0.03 0.03 -0.09 -0.04 36 1 -0.04 0.03 -0.02 0.02 -0.05 0.05 0.02 -0.09 -0.06 37 1 -0.04 0.03 -0.02 0.01 -0.04 0.06 0.01 -0.10 -0.05 38 1 -0.05 0.03 -0.05 -0.02 -0.05 -0.06 -0.02 -0.10 -0.06 39 1 0.05 -0.24 -0.06 0.09 -0.17 -0.04 0.01 -0.14 -0.05 40 1 -0.02 0.15 0.00 -0.03 0.33 0.02 -0.03 0.10 -0.01 41 1 0.07 -0.41 -0.10 0.07 -0.06 -0.04 -0.00 -0.05 -0.03 42 1 0.19 0.09 0.19 0.02 -0.17 0.06 0.24 0.01 0.20 43 1 -0.01 -0.13 -0.03 0.05 -0.05 -0.00 -0.11 0.46 0.05 44 1 -0.07 0.08 0.12 -0.40 -0.22 -0.06 -0.00 -0.03 0.12 45 1 -0.03 0.09 0.04 0.04 0.01 0.00 -0.03 -0.13 -0.07 46 1 0.01 -0.12 -0.05 0.02 -0.04 -0.00 -0.01 0.05 -0.02 47 1 -0.03 0.10 0.05 0.03 0.03 0.00 -0.02 -0.10 -0.03 48 1 0.01 -0.11 -0.04 0.01 -0.02 -0.01 -0.00 0.08 0.02 7 8 9 A A A Frequencies -- 55.6869 64.8462 71.9883 Red. masses -- 8.9279 5.9834 7.6186 Frc consts -- 0.0163 0.0148 0.0233 IR Inten -- 0.9000 0.2120 0.2946 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.12 0.01 -0.03 0.03 -0.03 0.12 -0.05 -0.04 2 9 -0.03 0.03 0.04 -0.03 0.14 0.04 -0.17 -0.02 0.03 3 9 0.01 -0.08 -0.01 -0.01 -0.01 0.03 -0.09 0.12 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.01 -0.00 -0.08 -0.07 0.05 5 7 -0.02 0.05 0.03 0.06 -0.04 0.06 -0.08 -0.04 0.00 6 7 0.02 -0.13 -0.07 -0.01 -0.02 -0.04 -0.00 0.09 -0.05 7 7 0.06 0.08 0.06 0.25 0.10 0.19 -0.01 -0.05 0.01 8 7 -0.09 -0.02 -0.12 -0.06 -0.16 -0.11 0.07 0.11 0.02 9 7 0.00 0.36 0.21 0.03 -0.09 0.00 0.21 -0.07 0.15 10 6 -0.02 0.05 0.05 -0.00 -0.03 -0.00 -0.08 -0.07 0.05 11 6 -0.03 0.04 0.04 -0.00 -0.04 -0.06 -0.01 -0.02 0.08 12 6 -0.03 0.05 0.05 0.03 -0.06 0.03 -0.12 -0.05 0.04 13 6 -0.02 0.05 0.04 -0.01 -0.01 0.01 -0.08 -0.10 0.03 14 6 -0.10 0.03 0.05 0.01 0.00 -0.09 -0.06 -0.09 0.14 15 6 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.04 -0.01 16 6 -0.02 0.02 0.03 -0.02 0.06 0.03 -0.12 -0.03 0.01 17 6 -0.01 0.05 0.04 -0.00 -0.08 0.00 -0.04 -0.14 0.01 18 6 0.04 -0.15 -0.09 -0.03 0.05 -0.02 0.04 0.07 -0.09 19 6 -0.01 -0.02 0.01 -0.02 0.07 0.04 -0.13 0.04 -0.02 20 6 -0.00 0.01 0.02 -0.00 -0.08 0.01 -0.04 -0.08 -0.03 21 6 -0.11 -0.01 -0.08 -0.13 -0.21 -0.14 -0.03 0.06 0.01 22 6 0.04 -0.03 -0.06 -0.04 0.09 -0.01 0.10 -0.00 -0.09 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.09 0.03 -0.04 24 6 0.05 -0.22 -0.11 -0.03 0.06 -0.01 0.04 0.07 -0.08 25 6 0.01 0.03 -0.03 0.18 0.03 0.09 0.08 0.04 0.02 26 6 0.04 -0.18 -0.08 -0.03 0.04 0.00 0.02 0.07 -0.04 27 6 0.07 -0.24 -0.12 -0.01 0.07 -0.00 0.09 0.06 -0.09 28 6 0.03 -0.09 -0.03 -0.02 0.02 0.01 0.04 0.05 -0.00 29 6 0.07 -0.16 -0.07 -0.00 0.05 0.00 0.12 0.04 -0.05 30 6 0.04 -0.05 -0.02 -0.01 0.02 0.01 0.10 0.03 -0.01 31 6 0.02 0.16 0.09 0.01 -0.03 0.00 0.14 -0.01 0.06 32 1 -0.01 0.06 0.07 0.00 -0.08 -0.07 0.05 0.00 0.15 33 1 -0.04 0.05 0.08 0.03 -0.07 0.02 -0.12 -0.07 0.09 34 1 -0.06 0.06 0.05 0.04 -0.08 0.02 -0.18 -0.04 0.03 35 1 -0.13 0.01 0.01 0.01 0.04 -0.07 -0.14 -0.11 0.06 36 1 -0.12 0.03 0.10 0.01 0.01 -0.10 -0.09 -0.17 0.23 37 1 -0.09 0.03 0.04 0.02 -0.01 -0.13 0.01 -0.06 0.17 38 1 0.02 0.06 0.07 0.06 0.03 0.07 -0.08 -0.07 0.05 39 1 -0.01 0.07 0.05 0.01 -0.13 -0.00 -0.01 -0.19 0.02 40 1 -0.01 -0.05 0.00 -0.03 0.13 0.05 -0.16 0.11 -0.03 41 1 0.01 0.01 0.02 0.00 -0.14 -0.00 0.00 -0.09 -0.04 42 1 -0.19 -0.04 -0.13 -0.31 -0.36 -0.28 -0.07 0.10 0.01 43 1 0.06 -0.00 -0.07 -0.06 0.15 0.00 0.13 -0.04 -0.12 44 1 0.06 0.04 -0.02 0.30 0.12 0.17 0.15 0.05 0.02 45 1 0.03 -0.18 -0.08 -0.04 0.04 -0.00 -0.01 0.08 -0.04 46 1 0.09 -0.29 -0.15 -0.01 0.08 -0.01 0.11 0.07 -0.12 47 1 0.02 -0.02 0.01 -0.03 0.00 0.01 0.02 0.05 0.03 48 1 0.08 -0.15 -0.07 0.01 0.05 0.00 0.16 0.03 -0.06 10 11 12 A A A Frequencies -- 95.5716 119.0591 136.7000 Red. masses -- 5.7572 4.2562 7.5344 Frc consts -- 0.0310 0.0355 0.0830 IR Inten -- 2.1942 2.7352 3.8254 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.03 0.01 -0.00 0.02 0.02 -0.06 0.06 2 9 -0.02 -0.02 -0.02 0.10 -0.02 -0.07 0.09 -0.03 -0.01 3 9 -0.08 0.12 0.04 -0.01 0.00 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.11 0.04 0.03 0.03 5 7 -0.10 -0.01 -0.05 -0.01 0.01 -0.07 -0.02 0.00 -0.00 6 7 0.06 0.05 0.07 -0.02 0.04 0.02 -0.09 0.12 0.07 7 7 -0.01 0.07 0.02 0.01 0.16 0.03 -0.01 0.00 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.01 0.10 0.00 0.02 -0.00 9 7 -0.11 0.13 -0.15 0.01 0.00 0.03 0.09 0.02 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.00 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.00 12 6 -0.09 -0.01 -0.05 0.04 0.04 -0.13 -0.01 0.01 0.01 13 6 -0.02 -0.10 -0.04 0.02 -0.00 -0.08 0.05 -0.03 -0.01 14 6 0.23 0.08 -0.08 -0.10 -0.16 0.20 0.18 0.08 -0.06 15 6 0.03 0.06 0.04 -0.01 0.03 0.03 -0.04 0.03 0.08 16 6 -0.02 -0.04 -0.02 0.05 -0.02 -0.06 0.06 -0.02 -0.00 17 6 -0.03 -0.17 -0.05 -0.02 0.01 -0.06 0.06 -0.09 -0.02 18 6 0.05 -0.03 0.08 -0.01 0.01 0.01 -0.07 0.11 0.03 19 6 -0.04 0.03 0.00 0.04 -0.02 -0.01 0.06 0.01 0.02 20 6 -0.04 -0.13 -0.03 -0.03 0.02 -0.02 0.06 -0.08 -0.01 21 6 -0.08 0.01 -0.04 -0.04 -0.09 -0.02 -0.01 0.02 -0.00 22 6 0.03 -0.06 0.07 0.01 -0.02 0.00 -0.01 0.04 0.02 23 6 -0.05 0.01 0.00 0.00 -0.00 0.00 0.06 -0.00 0.02 24 6 0.06 -0.06 0.08 -0.01 0.00 -0.00 -0.10 0.06 -0.06 25 6 0.05 0.13 0.07 -0.01 0.14 0.14 0.00 0.01 -0.00 26 6 0.09 -0.06 0.04 -0.01 -0.00 -0.01 -0.09 0.01 -0.11 27 6 0.03 -0.08 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.10 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.08 -0.16 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.09 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.01 32 1 0.05 -0.05 -0.10 -0.03 0.15 0.12 -0.03 -0.07 -0.08 33 1 -0.10 0.01 -0.02 0.04 0.07 -0.20 -0.01 0.02 0.03 34 1 -0.10 -0.02 -0.06 0.12 0.03 -0.10 -0.02 0.01 0.01 35 1 0.26 0.15 -0.00 -0.11 -0.30 0.11 0.27 0.16 0.06 36 1 0.27 0.03 -0.16 -0.12 -0.20 0.26 0.25 0.09 -0.20 37 1 0.27 0.09 -0.09 -0.12 -0.12 0.34 0.17 0.07 -0.08 38 1 -0.08 0.03 -0.03 0.07 -0.07 -0.14 0.02 0.02 0.03 39 1 -0.02 -0.23 -0.07 -0.04 0.02 -0.08 0.07 -0.11 -0.02 40 1 -0.04 0.12 0.03 0.07 -0.04 0.00 0.05 0.04 0.02 41 1 -0.04 -0.17 -0.03 -0.06 0.03 -0.01 0.05 -0.12 -0.01 42 1 -0.14 -0.04 -0.09 -0.06 -0.23 -0.09 -0.02 0.02 -0.00 43 1 0.02 -0.13 0.08 0.03 -0.04 -0.01 0.02 0.01 -0.00 44 1 0.13 0.20 0.13 -0.00 0.25 0.24 0.01 0.01 -0.00 45 1 0.11 -0.05 0.05 -0.01 0.00 -0.00 -0.08 0.04 -0.09 46 1 0.02 -0.08 0.09 -0.01 -0.00 -0.00 -0.15 0.00 -0.06 47 1 0.09 -0.05 -0.01 -0.01 -0.01 -0.01 -0.08 -0.08 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.15 -0.11 -0.17 13 14 15 A A A Frequencies -- 146.3680 162.7752 190.7117 Red. masses -- 8.1511 6.4159 7.0218 Frc consts -- 0.1029 0.1002 0.1505 IR Inten -- 3.8602 2.1573 0.1513 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 0.05 0.05 0.10 -0.02 0.05 0.00 2 9 -0.12 0.07 0.00 -0.09 0.07 -0.00 -0.05 -0.19 -0.01 3 9 -0.06 -0.13 -0.07 -0.06 -0.10 -0.04 -0.06 0.13 -0.04 4 8 -0.08 -0.07 -0.08 -0.05 -0.05 -0.07 -0.11 0.08 -0.06 5 7 0.14 -0.03 0.03 0.02 -0.01 -0.04 0.26 0.14 0.09 6 7 -0.03 0.24 0.08 0.04 -0.13 0.05 -0.01 0.06 0.01 7 7 0.08 -0.05 0.00 0.01 0.03 -0.02 0.12 0.10 0.02 8 7 0.04 -0.14 0.01 0.01 -0.03 0.03 -0.03 -0.16 -0.02 9 7 -0.04 0.22 -0.00 0.13 -0.18 0.11 0.01 -0.05 0.01 10 6 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 -0.02 0.09 -0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.04 0.03 -0.01 -0.06 0.15 0.07 -0.01 13 6 -0.07 0.05 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.04 14 6 0.11 -0.02 0.03 0.21 0.04 -0.02 -0.05 0.07 0.06 15 6 -0.00 0.09 0.04 0.01 -0.01 0.09 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.01 -0.06 0.03 -0.02 -0.04 -0.06 0.00 17 6 -0.10 0.16 0.03 -0.08 0.12 0.01 -0.00 -0.14 -0.00 18 6 -0.02 0.20 0.07 0.07 -0.17 0.01 0.01 -0.05 -0.00 19 6 -0.09 -0.01 -0.03 -0.06 -0.01 -0.02 -0.05 -0.05 -0.02 20 6 -0.10 0.17 0.01 -0.09 0.14 0.01 0.01 -0.21 -0.04 21 6 0.12 -0.09 0.03 0.02 -0.04 -0.01 0.18 -0.01 0.06 22 6 -0.00 0.09 0.05 0.09 -0.13 0.03 0.01 -0.09 -0.01 23 6 -0.09 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.01 0.10 0.05 0.03 -0.10 -0.02 0.01 -0.05 -0.00 25 6 0.02 -0.11 -0.00 -0.00 0.02 0.02 -0.06 -0.08 -0.04 26 6 0.02 -0.01 0.01 0.05 0.00 -0.05 0.01 -0.02 -0.00 27 6 0.04 0.00 0.01 -0.04 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.05 -0.15 -0.03 -0.00 0.14 -0.06 -0.01 0.03 -0.00 29 6 0.07 -0.14 -0.04 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.17 -0.05 -0.07 0.16 -0.05 -0.03 0.05 0.00 31 6 0.04 -0.04 -0.02 -0.02 0.07 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.01 -0.00 -0.01 -0.06 -0.05 -0.02 0.15 0.04 33 1 0.11 -0.11 -0.10 0.03 -0.01 -0.10 0.19 -0.06 -0.09 34 1 0.13 -0.06 -0.02 0.06 0.00 -0.05 0.18 0.08 0.01 35 1 0.15 -0.03 0.07 0.35 0.06 0.12 -0.11 0.07 0.00 36 1 0.14 -0.05 -0.03 0.28 0.09 -0.20 -0.07 0.01 0.13 37 1 0.10 -0.01 0.08 0.13 0.02 0.00 0.01 0.10 0.07 38 1 -0.01 -0.06 -0.06 -0.02 -0.05 -0.07 -0.09 0.09 -0.04 39 1 -0.12 0.22 0.03 -0.10 0.16 0.01 0.01 -0.20 -0.00 40 1 -0.08 -0.08 -0.05 -0.05 -0.05 -0.02 -0.06 -0.02 -0.03 41 1 -0.09 0.24 0.02 -0.09 0.20 0.02 0.05 -0.30 -0.06 42 1 0.16 -0.10 0.05 0.04 -0.08 -0.02 0.27 -0.01 0.10 43 1 0.01 0.02 0.04 0.11 -0.13 0.01 0.03 -0.17 -0.02 44 1 -0.04 -0.14 -0.02 -0.02 0.04 0.05 -0.22 -0.16 -0.10 45 1 0.01 0.03 0.03 0.12 -0.02 -0.05 0.02 -0.02 -0.01 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.20 -0.04 0.02 0.20 -0.09 -0.00 0.06 -0.01 48 1 0.08 -0.18 -0.05 -0.16 0.13 -0.01 -0.05 0.03 0.01 16 17 18 A A A Frequencies -- 207.6626 214.0706 232.6826 Red. masses -- 6.2287 4.4537 1.5466 Frc consts -- 0.1583 0.1203 0.0493 IR Inten -- 2.9346 2.7647 0.1134 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 -0.01 0.07 0.02 0.03 -0.02 0.03 -0.03 2 9 -0.14 -0.06 0.16 0.03 -0.00 -0.00 -0.02 0.03 0.04 3 9 0.08 0.05 -0.14 0.02 0.00 -0.00 0.03 0.02 -0.02 4 8 -0.06 -0.11 -0.05 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 0.02 0.06 -0.16 0.01 0.00 0.00 -0.01 -0.02 -0.02 6 7 0.01 -0.08 -0.02 -0.12 0.05 -0.03 0.00 0.06 -0.02 7 7 -0.05 0.18 -0.10 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 7 -0.04 0.01 0.06 -0.00 -0.01 0.00 0.01 -0.00 0.01 9 7 -0.02 0.03 -0.00 -0.12 -0.03 -0.13 -0.02 -0.03 0.01 10 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.06 -0.01 -0.03 -0.00 0.04 0.02 0.01 -0.01 12 6 0.09 0.10 -0.10 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.16 0.01 0.00 0.00 0.01 -0.02 0.03 14 6 -0.02 0.04 -0.10 0.18 0.02 0.03 0.05 -0.02 0.02 15 6 0.02 -0.11 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.02 16 6 -0.04 -0.06 0.13 0.01 -0.00 0.00 0.01 -0.02 0.03 17 6 0.07 -0.01 0.15 0.01 0.00 -0.00 0.02 0.01 0.03 18 6 -0.01 0.03 -0.00 -0.06 0.01 -0.13 -0.00 -0.00 -0.01 19 6 -0.03 -0.06 0.02 0.01 -0.00 0.00 0.02 -0.05 0.00 20 6 0.10 0.03 0.07 0.01 0.00 0.00 0.03 0.04 0.02 21 6 0.02 -0.04 -0.07 0.01 -0.01 0.00 -0.00 -0.02 -0.01 22 6 -0.02 0.09 0.01 0.05 -0.02 -0.11 -0.00 -0.04 -0.02 23 6 0.05 0.00 0.00 0.02 0.00 0.00 0.03 -0.00 0.00 24 6 -0.01 0.04 0.00 -0.08 -0.03 -0.14 -0.00 -0.02 -0.01 25 6 -0.08 0.15 0.04 -0.00 -0.00 0.00 0.01 0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.06 -0.03 -0.01 -0.02 0.00 27 6 -0.00 0.03 -0.00 0.02 -0.01 -0.12 -0.02 -0.02 -0.00 28 6 -0.01 -0.03 0.00 -0.10 -0.02 0.13 -0.02 0.00 0.01 29 6 0.01 -0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.01 -0.04 -0.00 0.00 0.02 0.16 -0.03 0.01 0.02 31 6 0.01 -0.03 0.00 -0.01 -0.00 0.14 -0.03 0.01 0.02 32 1 0.01 -0.09 -0.03 -0.06 -0.04 -0.01 0.04 -0.01 0.01 33 1 0.09 0.13 -0.18 0.01 0.00 -0.02 0.00 0.01 -0.02 34 1 0.14 0.19 -0.04 0.02 0.01 0.01 0.02 -0.00 -0.01 35 1 0.13 0.01 0.01 0.43 -0.02 0.24 -0.36 0.23 -0.22 36 1 0.01 0.24 -0.22 0.28 0.13 -0.25 -0.03 -0.47 0.34 37 1 -0.21 -0.05 -0.15 -0.01 -0.02 0.11 0.58 0.16 -0.06 38 1 -0.04 -0.11 -0.11 0.03 -0.04 -0.01 -0.01 -0.00 0.00 39 1 0.11 -0.02 0.19 0.02 0.00 0.00 0.03 0.03 0.04 40 1 -0.08 -0.07 -0.03 0.01 -0.00 0.00 0.00 -0.06 -0.01 41 1 0.16 0.07 0.05 0.01 0.00 0.00 0.03 0.09 0.03 42 1 0.07 -0.15 -0.10 0.01 -0.01 0.00 -0.00 -0.03 -0.02 43 1 -0.03 0.18 0.03 0.12 -0.04 -0.17 -0.00 -0.08 -0.02 44 1 -0.13 0.24 0.12 -0.01 -0.00 0.01 0.02 0.02 0.02 45 1 -0.03 0.02 0.01 -0.25 -0.11 -0.05 -0.02 -0.03 -0.00 46 1 0.00 0.04 -0.01 0.07 0.01 -0.20 -0.02 -0.03 -0.00 47 1 -0.01 -0.04 0.01 -0.16 -0.04 0.22 -0.02 0.01 0.01 48 1 0.03 -0.02 -0.01 0.20 0.05 0.04 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 243.0694 244.9239 280.7328 Red. masses -- 5.9212 2.7435 7.6456 Frc consts -- 0.2061 0.0970 0.3550 IR Inten -- 0.4718 0.3708 0.3352 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.09 -0.05 0.09 0.14 0.04 -0.10 2 9 0.04 -0.25 -0.03 0.02 0.02 -0.06 -0.07 -0.01 -0.00 3 9 0.05 -0.20 -0.05 -0.06 0.00 0.03 -0.05 -0.03 0.02 4 8 -0.01 -0.03 -0.01 0.02 0.00 0.03 0.01 0.12 -0.00 5 7 -0.01 -0.01 -0.03 0.04 0.04 -0.01 0.03 0.06 0.04 6 7 -0.00 0.01 0.00 -0.02 -0.11 0.03 0.15 -0.17 -0.12 7 7 -0.01 0.02 -0.01 0.01 0.05 -0.01 0.01 0.04 0.02 8 7 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.01 -0.03 9 7 -0.01 -0.01 -0.00 -0.01 0.02 -0.02 -0.19 0.04 0.13 10 6 -0.00 -0.02 -0.00 -0.01 0.00 0.01 0.04 0.03 -0.02 11 6 0.01 -0.01 -0.00 -0.01 -0.03 0.02 0.10 0.02 -0.03 12 6 -0.00 -0.00 -0.02 0.01 0.02 -0.01 -0.00 0.02 0.02 13 6 -0.01 0.05 0.03 -0.01 0.01 -0.04 0.01 -0.02 -0.01 14 6 0.03 -0.01 -0.01 -0.06 0.08 -0.08 0.13 -0.13 0.10 15 6 0.00 0.01 0.00 -0.00 -0.10 0.06 0.13 -0.04 -0.09 16 6 -0.03 0.15 0.05 -0.01 -0.00 -0.05 -0.01 0.00 -0.02 17 6 0.01 0.01 0.02 -0.04 -0.00 -0.04 -0.02 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.08 -0.06 -0.06 19 6 -0.08 0.44 0.09 -0.01 -0.03 -0.03 -0.02 0.02 -0.02 20 6 0.02 -0.03 0.00 -0.05 -0.01 -0.02 -0.04 0.02 -0.00 21 6 -0.01 -0.01 -0.02 0.02 0.01 -0.00 0.01 0.06 0.02 22 6 0.00 -0.00 -0.00 0.04 0.09 0.02 0.11 -0.00 -0.06 23 6 -0.02 0.15 0.03 -0.04 -0.02 -0.01 -0.04 0.01 -0.01 24 6 -0.00 -0.01 -0.00 -0.02 0.03 -0.02 -0.00 0.09 0.04 25 6 -0.01 0.02 0.01 -0.03 0.02 -0.00 -0.03 0.00 -0.02 26 6 -0.00 -0.01 -0.00 -0.03 0.01 -0.01 -0.06 0.11 0.12 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.02 -0.10 0.12 0.07 28 6 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.07 -0.04 0.06 29 6 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.10 -0.03 0.01 30 6 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.12 -0.19 0.00 31 6 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.15 -0.20 0.02 32 1 0.01 -0.03 -0.01 -0.04 -0.06 -0.01 0.13 0.07 0.02 33 1 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.00 -0.00 0.08 34 1 -0.02 0.00 -0.02 0.02 0.05 0.01 -0.05 -0.00 -0.00 35 1 -0.19 0.14 -0.12 -0.44 0.39 -0.26 0.19 -0.27 0.08 36 1 -0.02 -0.24 0.16 -0.15 -0.21 0.23 0.15 -0.19 0.06 37 1 0.31 0.08 -0.07 0.39 0.18 -0.30 0.09 -0.09 0.27 38 1 -0.01 -0.03 -0.03 0.01 -0.00 0.01 -0.06 0.11 0.03 39 1 0.03 -0.11 0.00 -0.05 0.00 -0.06 -0.04 0.01 -0.01 40 1 -0.09 0.50 0.09 0.01 -0.03 -0.01 -0.00 0.03 -0.00 41 1 0.06 -0.26 -0.04 -0.06 -0.01 -0.02 -0.03 0.03 -0.00 42 1 -0.00 -0.03 -0.02 0.04 -0.01 0.00 0.02 0.08 0.03 43 1 0.01 -0.01 -0.00 0.06 0.19 0.01 0.09 0.10 -0.05 44 1 -0.00 0.04 0.03 -0.06 0.02 -0.00 -0.06 -0.03 -0.06 45 1 -0.01 -0.01 -0.00 -0.06 0.00 -0.01 -0.12 0.17 0.14 46 1 -0.00 -0.01 -0.00 0.02 0.04 -0.04 -0.14 0.16 0.14 47 1 -0.01 0.00 0.00 -0.03 -0.03 0.04 -0.04 -0.03 0.01 48 1 0.00 0.00 0.00 0.06 -0.01 -0.00 -0.06 -0.03 0.01 22 23 24 A A A Frequencies -- 287.9787 293.7845 308.5635 Red. masses -- 6.1656 4.6559 8.7170 Frc consts -- 0.3013 0.2368 0.4890 IR Inten -- 0.3732 0.0041 2.6858 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.03 -0.03 -0.06 -0.11 -0.06 -0.03 0.06 -0.08 2 9 -0.03 -0.00 0.01 -0.04 -0.00 -0.01 -0.22 -0.05 -0.01 3 9 -0.01 -0.01 0.00 -0.03 -0.01 0.03 -0.11 -0.04 0.18 4 8 -0.03 0.06 -0.05 0.06 0.04 0.06 0.42 -0.13 0.24 5 7 -0.03 -0.06 -0.02 0.06 0.11 0.05 0.05 -0.01 -0.14 6 7 0.08 0.14 0.02 0.01 -0.05 -0.02 0.01 0.13 -0.02 7 7 -0.01 -0.05 -0.01 0.01 0.10 0.02 -0.01 0.07 -0.11 8 7 0.03 -0.00 0.01 -0.06 0.02 -0.03 0.01 -0.05 0.07 9 7 -0.10 -0.16 0.04 0.05 -0.05 -0.04 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.03 0.01 0.00 0.01 0.08 -0.03 0.08 11 6 0.07 0.04 -0.03 0.02 -0.05 -0.02 0.00 -0.01 0.05 12 6 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.01 0.01 0.02 13 6 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.04 0.03 -0.02 14 6 -0.16 0.05 -0.05 0.19 -0.17 0.09 -0.02 0.10 -0.04 15 6 0.09 0.03 -0.04 0.01 -0.07 -0.03 0.02 0.08 -0.04 16 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.06 17 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 18 6 0.05 0.14 0.04 -0.03 0.06 0.03 0.01 0.02 -0.01 19 6 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.07 20 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.04 -0.04 -0.04 21 6 -0.01 -0.03 -0.01 0.02 0.09 0.02 0.08 -0.10 -0.05 22 6 0.07 0.22 0.05 -0.11 0.20 0.05 0.00 -0.09 -0.04 23 6 -0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.08 0.01 0.01 -0.04 -0.01 0.02 -0.01 0.02 25 6 0.03 -0.02 0.01 -0.06 0.03 -0.03 -0.04 0.06 0.04 26 6 0.04 -0.17 0.00 0.03 -0.09 -0.05 0.02 -0.01 0.02 27 6 -0.04 -0.17 -0.01 0.03 -0.09 -0.03 -0.01 -0.02 0.02 28 6 -0.02 -0.01 0.03 0.02 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.10 -0.03 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.01 30 6 -0.14 0.12 0.09 0.01 0.11 0.02 -0.03 0.00 0.00 31 6 -0.16 0.11 0.09 0.02 0.11 0.01 -0.03 0.00 0.00 32 1 0.09 0.07 0.01 0.01 -0.04 -0.02 0.05 -0.07 0.06 33 1 -0.01 0.01 0.00 0.01 -0.02 0.07 0.01 -0.03 0.13 34 1 0.00 -0.06 -0.03 -0.05 0.06 0.03 -0.14 0.11 0.00 35 1 -0.11 -0.08 -0.08 0.19 -0.18 0.08 -0.01 0.16 0.01 36 1 -0.21 0.30 -0.01 0.24 -0.40 0.04 -0.03 0.18 -0.05 37 1 -0.38 -0.06 -0.11 0.33 -0.06 0.26 -0.06 0.05 -0.15 38 1 -0.05 0.06 -0.01 0.02 0.04 0.05 0.38 -0.16 0.02 39 1 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.03 40 1 0.00 0.02 0.00 0.00 -0.00 -0.01 0.03 0.01 -0.04 41 1 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.05 -0.05 42 1 -0.03 -0.04 -0.02 0.04 0.11 0.05 0.14 -0.21 -0.08 43 1 0.07 0.27 0.05 -0.16 0.32 0.09 0.00 -0.19 -0.04 44 1 0.06 0.00 0.02 -0.12 -0.01 -0.07 -0.10 0.13 0.11 45 1 0.04 -0.27 -0.04 0.05 -0.15 -0.08 0.02 -0.00 0.02 46 1 -0.06 -0.27 0.02 0.04 -0.13 -0.05 -0.02 -0.03 0.04 47 1 0.01 0.03 -0.02 0.02 0.00 -0.02 0.01 0.01 -0.02 48 1 -0.09 -0.05 0.01 -0.00 -0.01 -0.01 -0.03 -0.00 0.01 25 26 27 A A A Frequencies -- 323.9214 347.8498 370.1187 Red. masses -- 7.8101 7.4552 5.1944 Frc consts -- 0.4828 0.5315 0.4192 IR Inten -- 1.1495 6.2794 2.2145 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.10 -0.01 0.00 -0.02 -0.00 -0.04 -0.03 2 9 -0.25 -0.07 0.09 0.24 0.07 -0.06 0.04 -0.04 -0.01 3 9 0.01 -0.02 0.14 -0.04 0.01 -0.20 -0.08 0.09 -0.11 4 8 0.01 0.39 -0.07 -0.03 0.25 0.25 0.11 -0.03 -0.03 5 7 -0.03 -0.12 -0.12 0.07 -0.06 -0.20 -0.11 -0.11 -0.01 6 7 -0.04 -0.07 0.05 0.00 0.01 -0.01 0.02 -0.08 -0.03 7 7 -0.03 -0.08 -0.09 -0.01 0.04 -0.17 -0.04 -0.13 0.01 8 7 0.08 -0.04 0.04 0.06 -0.08 0.08 0.05 0.03 0.01 9 7 0.04 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.10 -0.12 -0.06 -0.03 0.10 0.06 0.09 -0.00 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.03 -0.01 0.07 0.03 12 6 -0.00 -0.06 -0.04 -0.04 -0.04 0.05 0.14 0.07 -0.03 13 6 0.06 0.04 0.01 -0.05 -0.06 0.01 -0.03 0.24 0.06 14 6 -0.02 -0.08 0.05 0.01 -0.04 0.05 0.07 0.05 0.07 15 6 -0.04 -0.04 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.03 0.01 -0.03 0.09 0.02 17 6 0.03 0.02 0.01 -0.05 -0.03 0.02 -0.07 0.13 0.07 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.09 -0.01 0.09 -0.05 -0.06 0.03 20 6 0.04 -0.02 -0.03 -0.06 0.00 0.08 -0.02 -0.20 0.04 21 6 0.03 -0.12 -0.06 0.12 -0.16 -0.09 -0.08 -0.05 -0.02 22 6 -0.02 -0.00 0.03 -0.01 0.00 -0.00 -0.02 0.08 0.01 23 6 0.04 0.00 -0.02 -0.08 -0.01 0.05 -0.07 -0.12 0.01 24 6 -0.05 0.02 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.02 -0.02 0.05 0.02 0.08 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.03 -0.06 0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 32 1 -0.10 0.22 -0.11 0.03 -0.04 0.04 -0.03 0.11 0.03 33 1 -0.02 -0.03 0.13 -0.02 -0.15 0.09 0.10 0.27 -0.21 34 1 -0.15 -0.12 -0.12 -0.17 0.17 0.08 0.36 0.02 0.04 35 1 -0.04 -0.19 -0.03 0.09 -0.09 0.09 0.05 0.09 0.08 36 1 -0.03 -0.14 0.11 0.04 0.01 -0.02 0.10 -0.07 0.05 37 1 -0.01 -0.03 0.18 -0.07 -0.05 0.09 0.17 0.11 0.12 38 1 -0.14 0.38 0.09 -0.25 0.22 0.26 0.17 -0.02 -0.07 39 1 0.04 0.06 0.03 -0.06 0.00 0.01 -0.11 0.19 0.05 40 1 0.06 0.04 -0.05 -0.07 0.01 0.12 0.00 -0.08 0.07 41 1 0.07 -0.03 -0.05 -0.10 0.02 0.10 0.01 -0.34 0.01 42 1 0.03 -0.18 -0.09 0.20 -0.29 -0.12 -0.15 -0.04 -0.04 43 1 -0.01 0.03 0.02 -0.01 -0.00 -0.00 -0.05 0.15 0.03 44 1 0.06 0.05 0.08 -0.08 0.14 0.12 0.17 0.01 0.05 45 1 -0.08 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 46 1 0.04 0.06 -0.10 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.05 0.01 0.01 -0.01 0.00 0.01 0.00 48 1 0.08 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 394.8957 408.4607 414.3525 Red. masses -- 6.2470 5.1919 2.9644 Frc consts -- 0.5740 0.5104 0.2999 IR Inten -- 0.9298 3.7829 0.0386 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 0.08 -0.07 -0.05 -0.04 0.00 0.00 0.00 2 9 0.01 0.00 0.05 -0.01 0.01 0.00 0.00 -0.00 0.00 3 9 -0.07 0.01 -0.20 -0.04 -0.07 -0.07 0.00 0.00 -0.00 4 8 0.23 0.06 -0.04 0.08 0.01 -0.04 0.00 -0.00 -0.00 5 7 -0.01 0.05 0.08 -0.02 -0.03 0.03 0.00 0.00 -0.00 6 7 0.00 0.09 0.08 0.06 -0.09 -0.01 -0.00 0.01 0.00 7 7 0.00 0.03 0.07 0.01 -0.05 0.03 0.00 0.01 -0.00 8 7 -0.05 0.05 -0.04 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 9 7 -0.01 -0.01 -0.02 -0.00 0.01 -0.02 0.00 0.00 0.00 10 6 0.12 0.00 -0.11 0.06 0.04 -0.02 -0.00 -0.00 -0.00 11 6 0.08 -0.07 -0.16 0.05 0.16 0.11 -0.00 -0.01 -0.01 12 6 0.04 0.00 -0.03 0.06 0.04 -0.04 -0.01 -0.01 0.00 13 6 0.04 -0.05 0.00 0.06 -0.19 -0.03 -0.00 0.01 0.00 14 6 -0.06 -0.18 -0.15 -0.01 0.21 0.13 -0.00 -0.01 -0.01 15 6 0.02 -0.04 0.00 0.04 0.04 0.02 -0.00 0.00 -0.00 16 6 0.01 -0.03 0.03 0.02 -0.09 -0.02 -0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.01 -0.21 -0.02 -0.00 0.01 0.00 18 6 0.01 0.03 0.05 0.01 -0.03 0.02 0.00 -0.01 -0.00 19 6 -0.05 -0.01 0.09 -0.02 0.02 0.02 0.00 -0.00 0.00 20 6 -0.08 -0.00 0.13 -0.06 0.17 0.07 0.00 -0.01 -0.00 21 6 -0.04 0.09 0.04 -0.02 -0.01 0.02 0.00 0.00 0.00 22 6 0.05 -0.13 0.03 -0.06 0.05 0.05 0.00 -0.01 -0.00 23 6 -0.11 -0.01 0.09 -0.07 0.11 0.04 0.00 -0.01 0.00 24 6 -0.03 0.04 -0.04 -0.03 0.01 -0.05 0.00 0.00 0.01 25 6 -0.02 0.00 -0.02 0.04 -0.03 0.01 -0.00 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.05 -0.01 -0.05 0.03 -0.19 -0.08 27 6 -0.00 0.00 -0.06 -0.01 0.04 -0.05 -0.03 0.20 0.09 28 6 -0.03 -0.03 -0.01 -0.04 0.02 0.01 -0.03 0.19 0.08 29 6 0.02 0.00 -0.02 0.02 -0.00 -0.03 0.03 -0.19 -0.08 30 6 0.00 0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.03 -0.02 0.03 0.00 -0.01 -0.01 32 1 0.02 -0.04 -0.20 0.04 0.23 0.14 -0.00 -0.01 -0.01 33 1 0.02 0.06 -0.00 0.05 0.11 -0.16 -0.01 -0.01 0.02 34 1 0.05 -0.09 -0.06 0.19 -0.00 -0.01 -0.03 -0.01 -0.01 35 1 -0.12 -0.32 -0.27 -0.01 0.24 0.15 -0.00 -0.02 -0.01 36 1 -0.13 -0.14 -0.01 -0.02 0.26 0.14 -0.00 -0.02 -0.01 37 1 -0.12 -0.19 -0.09 -0.03 0.19 0.07 -0.00 -0.01 -0.01 38 1 0.20 0.06 -0.02 0.02 -0.00 -0.08 0.00 -0.00 -0.00 39 1 -0.10 -0.05 0.00 0.01 -0.32 -0.06 -0.00 0.02 0.00 40 1 0.03 -0.01 0.17 0.03 -0.01 0.05 -0.00 0.00 0.00 41 1 -0.11 0.03 0.15 -0.07 0.28 0.09 -0.00 -0.02 -0.00 42 1 -0.05 0.16 0.06 -0.04 0.00 0.01 0.00 0.00 0.00 43 1 0.06 -0.25 0.01 -0.11 0.12 0.09 0.01 0.02 -0.00 44 1 -0.02 -0.05 -0.07 0.06 -0.04 -0.00 -0.01 0.00 -0.00 45 1 -0.08 -0.01 -0.04 -0.08 -0.04 -0.06 0.07 -0.43 -0.18 46 1 0.01 -0.01 -0.10 0.00 0.08 -0.07 -0.06 0.40 0.17 47 1 -0.04 -0.07 0.01 -0.06 0.02 0.04 -0.05 0.41 0.16 48 1 0.06 -0.01 -0.03 0.06 -0.02 -0.04 0.06 -0.43 -0.18 31 32 33 A A A Frequencies -- 431.7498 444.5608 472.0002 Red. masses -- 2.7465 5.0383 5.6493 Frc consts -- 0.3016 0.5867 0.7415 IR Inten -- 1.9981 0.1979 0.4284 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.00 -0.07 0.01 -0.03 0.04 0.03 0.00 2 9 0.01 -0.00 -0.06 0.02 0.02 -0.02 -0.01 -0.01 0.01 3 9 -0.05 -0.03 0.08 0.00 0.03 0.02 0.02 -0.01 -0.02 4 8 -0.08 0.05 0.09 -0.07 -0.08 -0.02 0.03 0.02 -0.02 5 7 -0.04 -0.03 0.00 0.03 0.01 -0.02 -0.00 -0.00 0.00 6 7 0.02 0.03 0.02 0.19 -0.07 0.08 -0.07 -0.11 -0.09 7 7 -0.02 -0.03 0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.05 -0.04 0.04 -0.11 -0.03 10 6 0.01 -0.03 0.10 -0.01 -0.01 0.02 -0.00 0.03 -0.03 11 6 0.04 -0.07 -0.01 0.09 0.03 0.02 -0.07 0.02 0.03 12 6 0.18 0.09 0.01 -0.10 -0.04 0.04 -0.01 -0.00 -0.02 13 6 0.01 -0.01 0.03 -0.01 0.04 0.01 -0.00 0.03 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.04 0.03 0.02 0.04 0.04 15 6 0.03 -0.03 -0.01 0.12 0.01 -0.02 -0.05 -0.06 -0.00 16 6 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.03 0.01 17 6 0.03 -0.03 0.01 -0.02 0.12 0.01 0.00 -0.07 -0.02 18 6 0.01 0.02 0.03 0.10 -0.00 0.14 -0.07 0.05 -0.07 19 6 -0.02 0.01 -0.07 -0.00 0.02 -0.00 0.01 -0.03 0.02 20 6 0.02 0.04 -0.04 0.02 -0.08 -0.03 -0.02 0.03 0.02 21 6 -0.04 0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.07 0.02 0.02 -0.11 0.14 0.02 -0.10 -0.11 23 6 -0.02 0.03 -0.06 0.02 -0.07 -0.02 -0.00 0.04 0.03 24 6 -0.01 0.04 -0.01 -0.05 0.16 -0.07 -0.03 0.25 0.17 25 6 0.02 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.02 -0.09 0.02 -0.09 0.04 0.03 0.07 27 6 -0.00 0.01 -0.03 -0.02 0.05 -0.15 0.00 0.01 0.10 28 6 -0.01 -0.02 -0.01 -0.05 -0.08 -0.03 0.06 -0.17 -0.07 29 6 0.01 -0.02 -0.02 0.05 -0.04 -0.10 0.01 -0.20 -0.03 30 6 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.00 0.06 0.02 31 6 0.00 0.03 0.04 0.02 0.08 0.16 -0.07 0.32 0.05 32 1 0.06 -0.11 -0.00 0.15 0.01 0.07 -0.11 0.05 0.01 33 1 0.17 0.27 -0.43 -0.10 -0.14 0.29 -0.01 -0.01 0.00 34 1 0.57 0.21 0.20 -0.33 -0.06 -0.05 -0.02 -0.03 -0.03 35 1 -0.00 -0.09 -0.05 -0.03 -0.00 -0.02 0.05 0.10 0.09 36 1 -0.02 -0.03 -0.02 -0.04 0.10 0.09 0.06 -0.03 -0.04 37 1 -0.04 -0.08 -0.04 -0.05 0.01 0.00 0.08 0.06 0.04 38 1 -0.20 0.03 0.08 0.01 -0.07 -0.03 0.02 0.02 -0.02 39 1 0.05 -0.06 0.02 -0.04 0.22 0.03 0.01 -0.15 -0.04 40 1 -0.04 -0.01 -0.10 -0.02 0.09 -0.00 0.04 -0.12 0.01 41 1 0.09 0.06 -0.07 0.03 -0.11 -0.03 -0.04 0.02 0.03 42 1 -0.08 0.03 -0.01 0.05 -0.04 -0.01 -0.00 -0.01 -0.00 43 1 0.00 -0.12 0.02 -0.09 -0.13 0.23 0.08 -0.07 -0.16 44 1 0.07 0.01 -0.00 -0.04 0.02 0.02 0.01 -0.01 0.00 45 1 -0.03 -0.03 -0.03 -0.18 -0.07 -0.13 0.11 -0.11 0.01 46 1 0.00 -0.00 -0.04 0.02 0.00 -0.22 0.01 -0.14 0.06 47 1 -0.01 -0.05 -0.01 -0.07 -0.20 -0.02 0.11 -0.39 -0.19 48 1 0.04 -0.05 -0.04 0.16 -0.12 -0.14 -0.01 -0.43 -0.13 34 35 36 A A A Frequencies -- 489.2999 525.9327 537.2844 Red. masses -- 3.1955 6.9091 5.0335 Frc consts -- 0.4507 1.1260 0.8561 IR Inten -- 5.7037 3.7165 16.7433 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.00 -0.03 0.13 3 9 0.01 -0.02 0.00 -0.20 -0.04 0.03 0.16 0.03 0.00 4 8 -0.00 -0.03 -0.00 0.07 0.00 -0.04 0.11 0.04 0.13 5 7 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 0.00 0.03 -0.01 -0.01 -0.01 0.05 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.00 0.03 8 7 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.01 10 6 -0.01 0.03 0.01 0.02 0.02 -0.04 -0.17 -0.03 -0.07 11 6 -0.01 0.00 -0.04 0.01 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.03 -0.01 0.04 -0.04 -0.02 -0.01 0.01 -0.02 -0.15 13 6 -0.04 0.20 0.04 -0.04 -0.04 0.12 -0.18 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 0.10 0.00 16 6 -0.04 0.22 0.04 0.02 -0.04 0.20 -0.04 -0.02 0.11 17 6 0.03 -0.18 -0.03 -0.06 -0.03 0.12 -0.11 0.00 -0.13 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.06 -0.03 0.04 19 6 0.02 -0.15 -0.03 0.04 0.05 -0.21 -0.01 -0.01 0.06 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.25 -0.09 0.01 -0.13 21 6 0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.00 0.04 -0.00 0.01 -0.01 0.02 0.02 0.06 23 6 -0.01 0.11 0.02 -0.07 0.03 -0.27 0.11 0.02 0.01 24 6 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.04 0.02 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.02 0.03 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.00 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.05 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 31 6 0.01 -0.03 0.02 -0.00 0.02 -0.01 -0.02 -0.01 0.08 32 1 0.00 -0.02 -0.04 -0.01 0.05 -0.03 -0.05 -0.02 -0.02 33 1 -0.03 -0.03 0.17 -0.05 -0.05 0.15 0.04 -0.03 -0.60 34 1 -0.15 -0.02 -0.01 -0.16 -0.08 -0.08 0.38 0.05 0.02 35 1 0.01 -0.08 -0.04 -0.01 -0.03 -0.03 0.03 -0.01 0.02 36 1 0.01 -0.07 -0.02 -0.01 -0.01 0.02 0.02 -0.06 -0.07 37 1 0.01 -0.02 0.03 -0.00 0.02 0.04 0.01 0.01 0.03 38 1 -0.11 -0.06 -0.13 0.16 0.02 -0.01 0.03 0.02 0.08 39 1 0.11 -0.57 -0.09 0.07 -0.02 0.24 -0.03 0.01 -0.06 40 1 0.08 -0.57 -0.11 -0.19 0.06 -0.40 -0.14 -0.02 -0.06 41 1 0.00 -0.00 -0.01 0.27 0.12 -0.34 -0.25 -0.03 -0.08 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 0.00 0.05 0.04 43 1 -0.01 -0.00 0.06 0.01 0.03 -0.03 -0.03 0.07 0.10 44 1 0.01 0.02 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 -0.02 46 1 -0.00 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.03 -0.03 47 1 -0.01 0.03 0.01 -0.00 -0.02 -0.00 0.05 0.01 -0.04 48 1 0.02 0.04 -0.00 -0.01 -0.02 0.00 0.07 0.02 -0.05 37 38 39 A A A Frequencies -- 542.6152 570.1996 574.3271 Red. masses -- 8.7557 5.9738 4.4237 Frc consts -- 1.5189 1.1443 0.8597 IR Inten -- 10.2509 3.8563 7.8561 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 2 9 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 3 9 0.04 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 4 8 0.02 0.01 0.03 -0.00 -0.01 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.05 -0.00 0.03 -0.03 0.03 -0.02 0.02 0.02 0.02 7 7 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.27 0.11 -0.15 -0.06 -0.04 -0.12 0.06 -0.10 0.01 10 6 -0.04 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 11 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.02 -0.04 12 6 -0.00 -0.01 -0.03 0.00 0.01 0.02 -0.00 0.00 0.01 13 6 -0.04 0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 0.01 14 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.03 15 6 0.01 0.04 -0.02 -0.02 0.04 0.00 -0.00 0.09 0.01 16 6 -0.01 0.01 0.02 -0.00 -0.02 -0.02 -0.02 -0.01 -0.01 17 6 -0.02 0.00 -0.03 0.03 -0.00 0.03 0.02 0.00 0.01 18 6 -0.07 -0.05 0.11 0.00 -0.05 -0.04 0.02 -0.08 -0.00 19 6 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 20 6 -0.02 0.00 -0.03 0.02 0.00 0.02 0.02 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 -0.02 0.06 -0.03 -0.01 0.06 0.03 23 6 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.23 -0.08 0.10 0.08 -0.13 0.05 -0.02 -0.13 -0.11 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.25 -0.04 0.01 0.05 0.04 0.09 -0.06 0.08 -0.02 27 6 -0.16 -0.09 0.14 0.04 0.05 0.09 -0.05 0.09 -0.01 28 6 -0.25 -0.02 -0.03 -0.08 0.02 -0.16 0.04 -0.06 0.07 29 6 -0.13 -0.07 0.14 -0.07 0.02 -0.18 0.04 -0.07 0.08 30 6 0.07 0.04 -0.05 -0.05 -0.12 -0.18 0.07 -0.23 -0.03 31 6 0.30 0.05 -0.05 0.17 0.07 0.45 -0.14 0.32 -0.09 32 1 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.05 -0.00 -0.04 33 1 0.01 -0.01 -0.12 -0.00 0.01 0.06 -0.00 0.01 0.00 34 1 0.07 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 35 1 -0.00 -0.02 -0.02 -0.00 -0.04 -0.03 -0.02 -0.10 -0.08 36 1 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.03 -0.01 0.02 37 1 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.01 38 1 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.06 -0.04 -0.06 39 1 -0.01 -0.00 -0.02 0.02 0.01 0.02 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.03 0.01 -0.00 41 1 -0.06 -0.01 -0.01 0.06 0.01 0.01 0.03 0.00 0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.03 0.02 0.14 0.01 0.07 -0.06 -0.03 0.08 0.05 44 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.15 -0.05 0.00 0.17 0.31 0.21 -0.19 0.41 0.13 46 1 -0.12 -0.07 0.08 -0.07 0.21 0.30 -0.05 0.45 0.05 47 1 -0.35 -0.11 0.12 -0.03 0.29 -0.19 -0.06 0.20 0.27 48 1 -0.34 -0.10 0.12 -0.23 0.20 -0.11 0.07 0.23 0.20 40 41 42 A A A Frequencies -- 593.1465 605.8392 623.1563 Red. masses -- 4.9358 2.1842 5.5266 Frc consts -- 1.0231 0.4723 1.2645 IR Inten -- 0.9136 38.0818 2.0032 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.07 0.01 0.03 -0.06 -0.05 -0.03 0.09 2 9 0.04 0.04 -0.14 0.02 0.00 -0.04 0.01 -0.06 -0.03 3 9 0.03 -0.02 0.09 -0.01 -0.01 0.03 0.00 0.05 0.02 4 8 0.07 -0.03 -0.00 0.01 0.05 -0.05 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 6 7 0.02 -0.06 -0.05 -0.02 0.01 0.06 0.03 0.04 -0.12 7 7 0.01 -0.01 0.00 0.01 0.02 0.02 0.03 0.05 0.05 8 7 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.03 9 7 0.01 0.03 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.04 -0.02 -0.00 -0.01 -0.04 0.02 -0.11 -0.04 11 6 0.02 0.12 -0.14 -0.06 -0.04 0.06 0.16 -0.03 0.07 12 6 -0.03 0.01 -0.03 -0.02 -0.04 -0.09 -0.02 -0.10 -0.12 13 6 -0.08 -0.04 0.09 -0.02 -0.01 0.03 -0.00 -0.07 -0.00 14 6 -0.01 -0.04 -0.06 -0.00 0.02 0.04 0.01 0.05 0.05 15 6 -0.04 0.22 -0.01 -0.01 -0.13 0.01 0.12 0.01 -0.03 16 6 -0.18 -0.09 -0.02 -0.08 0.03 0.01 -0.09 0.32 0.06 17 6 0.12 -0.01 0.10 0.06 -0.02 0.04 0.01 -0.01 0.01 18 6 0.01 -0.08 -0.04 -0.00 0.04 0.04 -0.01 0.02 -0.07 19 6 -0.20 -0.02 0.03 -0.07 -0.03 0.01 -0.03 -0.00 0.01 20 6 0.14 0.02 0.05 0.06 0.01 0.03 0.00 0.06 0.01 21 6 0.01 -0.01 0.01 0.01 0.02 0.02 0.02 0.06 0.03 22 6 -0.01 0.03 -0.02 0.02 -0.02 0.04 -0.05 0.00 -0.08 23 6 0.03 0.03 -0.02 0.00 0.00 -0.01 0.06 -0.28 -0.05 24 6 -0.02 0.07 0.04 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 -0.01 0.01 0.01 0.02 -0.00 -0.02 -0.04 -0.02 0.04 27 6 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 28 6 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 -0.01 0.08 0.03 0.01 -0.03 -0.01 -0.00 0.00 -0.01 31 6 0.02 -0.06 -0.03 -0.02 0.01 0.02 0.02 0.02 -0.03 32 1 0.04 0.07 -0.15 -0.10 -0.00 0.05 0.20 -0.01 0.11 33 1 -0.03 0.00 -0.00 -0.02 -0.04 -0.07 -0.02 -0.08 -0.25 34 1 -0.03 -0.02 -0.04 0.00 -0.08 -0.10 0.10 -0.09 -0.07 35 1 -0.02 -0.26 -0.18 0.03 0.15 0.12 -0.06 0.07 0.00 36 1 -0.04 -0.10 0.03 0.04 0.01 -0.05 -0.07 0.25 0.16 37 1 -0.06 0.01 0.15 0.05 0.02 -0.04 -0.09 -0.04 -0.12 38 1 0.28 0.00 0.01 0.68 0.21 0.45 -0.25 0.01 0.00 39 1 0.19 0.01 0.17 0.10 0.01 0.09 0.01 0.05 0.03 40 1 -0.32 0.02 -0.07 -0.11 -0.08 -0.04 -0.06 -0.02 -0.02 41 1 0.22 0.03 0.02 0.10 0.03 0.02 -0.06 0.44 0.08 42 1 0.02 -0.01 0.01 0.03 0.05 0.04 0.08 0.16 0.10 43 1 -0.01 0.26 -0.02 0.00 -0.16 0.05 0.03 0.02 -0.15 44 1 -0.00 -0.01 0.00 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 45 1 0.01 -0.17 -0.07 0.00 0.07 0.02 -0.02 -0.02 0.04 46 1 0.02 -0.16 -0.05 -0.00 0.06 0.01 0.00 -0.01 0.03 47 1 0.01 -0.20 -0.08 0.01 0.09 0.03 -0.06 -0.01 0.01 48 1 0.01 -0.17 -0.07 0.01 0.08 0.03 -0.05 0.00 0.00 43 44 45 A A A Frequencies -- 633.5024 636.4085 648.3525 Red. masses -- 1.8575 4.1578 3.0986 Frc consts -- 0.4392 0.9922 0.7674 IR Inten -- 46.0308 21.9029 10.7044 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.06 0.03 -0.01 -0.07 -0.01 -0.01 -0.01 2 9 -0.01 0.00 0.03 -0.02 -0.03 0.02 -0.01 0.02 -0.01 3 9 0.01 -0.01 -0.02 -0.10 0.01 -0.04 -0.04 -0.03 -0.01 4 8 -0.06 -0.02 0.00 -0.07 -0.00 0.02 0.02 0.05 0.03 5 7 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 -0.05 -0.06 -0.04 6 7 0.04 0.02 -0.07 -0.03 -0.04 0.07 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.01 0.02 0.01 0.05 0.07 0.06 8 7 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.05 -0.02 -0.04 9 7 0.02 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.01 0.03 -0.02 -0.04 0.02 -0.00 -0.09 -0.04 11 6 0.08 -0.01 0.01 -0.08 -0.05 -0.01 0.02 -0.06 0.06 12 6 0.01 0.02 0.02 0.00 -0.01 -0.01 -0.03 -0.11 -0.12 13 6 -0.01 0.03 -0.03 0.10 -0.01 -0.01 0.04 0.01 0.02 14 6 0.01 -0.01 -0.00 -0.02 -0.05 -0.06 -0.01 0.02 0.02 15 6 0.06 0.05 -0.03 -0.12 0.23 0.08 -0.00 0.07 0.04 16 6 0.04 -0.01 -0.00 0.11 0.12 -0.02 0.03 -0.01 -0.01 17 6 -0.04 0.00 -0.05 0.05 -0.05 0.01 0.03 0.11 0.06 18 6 0.01 -0.02 -0.03 0.03 -0.15 0.00 0.01 -0.04 -0.02 19 6 0.04 -0.02 0.00 0.12 0.05 -0.03 0.04 -0.06 -0.03 20 6 -0.04 -0.03 -0.03 0.01 0.04 0.07 0.06 -0.10 0.03 21 6 0.01 -0.00 0.00 0.02 0.02 0.01 0.04 0.07 0.05 22 6 -0.02 0.01 -0.04 0.02 0.04 0.05 -0.01 0.01 -0.01 23 6 -0.01 0.09 0.03 -0.03 -0.15 -0.02 -0.06 0.21 0.03 24 6 -0.01 -0.00 0.01 -0.00 0.04 -0.00 -0.00 0.01 0.00 25 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 26 6 -0.03 -0.01 0.02 0.03 0.06 -0.03 -0.00 0.01 0.00 27 6 0.00 0.00 0.01 -0.02 0.03 -0.01 -0.00 0.01 0.00 28 6 -0.04 -0.01 0.00 0.06 -0.02 -0.01 0.00 -0.01 -0.00 29 6 -0.01 -0.00 0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.05 0.03 -0.00 0.01 0.01 31 6 0.01 0.01 -0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 32 1 0.13 -0.05 0.03 -0.09 -0.07 -0.03 0.03 -0.04 0.07 33 1 0.01 0.05 0.01 0.00 0.02 -0.08 -0.03 -0.08 -0.23 34 1 0.04 0.04 0.03 0.07 0.03 0.04 0.06 -0.10 -0.08 35 1 -0.02 -0.05 -0.05 -0.01 -0.01 -0.03 -0.03 0.11 0.04 36 1 -0.03 0.06 0.06 -0.01 -0.04 -0.08 -0.03 0.12 0.03 37 1 -0.05 -0.04 -0.03 -0.02 -0.05 -0.08 -0.03 -0.04 -0.13 38 1 0.74 0.16 0.50 0.37 0.10 0.34 -0.44 -0.04 -0.12 39 1 -0.03 0.02 -0.04 -0.01 0.04 -0.01 0.03 -0.02 0.02 40 1 0.07 -0.12 -0.00 0.24 0.12 0.10 0.12 -0.30 -0.03 41 1 -0.08 -0.16 -0.03 0.02 0.29 0.10 0.18 -0.46 -0.06 42 1 0.02 -0.01 0.00 0.05 0.04 0.04 0.14 0.20 0.15 43 1 0.01 0.07 -0.07 -0.10 0.35 0.15 -0.03 0.12 0.01 44 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 -0.01 -0.03 45 1 -0.03 -0.02 0.02 0.02 -0.07 -0.08 0.00 -0.02 -0.01 46 1 0.00 -0.02 0.01 -0.00 -0.07 -0.06 -0.00 -0.02 -0.01 47 1 -0.04 -0.03 0.00 0.08 -0.16 -0.07 0.01 -0.05 -0.02 48 1 -0.02 -0.02 -0.01 0.06 -0.15 -0.05 0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 666.2681 678.9292 698.1163 Red. masses -- 7.3700 3.6311 3.8744 Frc consts -- 1.9276 0.9861 1.1125 IR Inten -- 0.4767 18.2291 7.9369 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.04 2 9 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 3 9 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.00 -0.00 0.01 0.02 0.04 -0.01 -0.02 -0.03 0.07 5 7 -0.00 0.00 -0.00 0.17 0.13 0.15 -0.03 -0.01 -0.02 6 7 0.01 -0.04 0.06 -0.01 0.03 0.00 0.05 -0.13 -0.06 7 7 0.00 -0.00 0.00 -0.09 -0.04 -0.05 0.09 0.07 0.07 8 7 0.00 -0.00 -0.00 0.08 0.15 0.09 0.11 0.08 0.09 9 7 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.00 -0.06 -0.04 -0.09 0.01 0.00 11 6 -0.04 0.00 -0.01 0.03 -0.07 0.06 -0.05 0.07 -0.06 12 6 -0.01 -0.00 -0.00 0.03 -0.09 -0.04 -0.07 0.00 -0.08 13 6 0.01 0.01 0.00 0.01 -0.04 -0.00 0.04 0.02 -0.00 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.02 -0.00 0.00 -0.02 15 6 -0.04 0.04 0.04 0.01 0.04 0.03 -0.01 0.06 -0.06 16 6 0.02 -0.01 -0.01 -0.02 0.05 0.01 0.06 0.01 -0.02 17 6 0.02 -0.01 0.01 0.01 0.04 0.02 0.06 0.00 0.01 18 6 0.00 0.00 0.04 0.01 -0.06 -0.02 -0.04 0.21 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.03 -0.03 0.01 0.05 0.00 0.06 21 6 0.00 -0.00 0.00 -0.14 -0.09 -0.13 -0.04 -0.05 -0.02 22 6 0.02 -0.02 0.06 -0.01 0.01 -0.00 0.01 -0.04 -0.00 23 6 -0.01 -0.01 -0.00 -0.01 0.05 0.00 -0.03 -0.02 0.00 24 6 0.04 -0.03 0.07 0.00 0.00 0.00 -0.01 0.03 0.01 25 6 0.00 -0.00 0.00 -0.05 -0.01 -0.04 -0.08 -0.11 -0.08 26 6 -0.15 -0.14 0.27 -0.01 0.02 0.01 0.01 -0.07 -0.04 27 6 0.37 0.04 0.04 -0.00 0.01 0.00 -0.01 -0.06 -0.02 28 6 -0.31 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 0.05 0.02 29 6 0.19 0.14 -0.25 0.00 -0.01 -0.01 -0.02 0.04 0.03 30 6 -0.04 0.02 -0.07 -0.00 0.02 0.01 0.01 -0.07 -0.03 31 6 -0.13 0.07 -0.20 0.00 -0.00 -0.00 0.01 0.01 0.01 32 1 -0.05 -0.00 -0.03 0.03 -0.04 0.07 -0.00 0.03 -0.05 33 1 -0.00 -0.00 -0.02 0.06 -0.23 -0.05 -0.06 -0.00 -0.24 34 1 0.00 0.00 0.00 0.04 -0.12 -0.05 0.07 0.05 -0.01 35 1 0.00 -0.01 -0.01 -0.03 0.10 0.04 0.03 -0.09 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.11 0.03 0.02 -0.11 -0.04 37 1 0.00 -0.00 0.00 -0.02 -0.05 -0.14 0.01 0.06 0.15 38 1 -0.03 -0.01 -0.02 -0.06 0.04 0.07 -0.01 -0.04 -0.01 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.04 -0.01 -0.00 40 1 0.03 0.04 0.02 0.01 -0.14 -0.03 0.15 0.03 0.06 41 1 0.03 0.03 0.01 0.06 -0.10 -0.01 0.10 0.01 0.04 42 1 0.00 -0.00 0.00 -0.47 -0.36 -0.40 -0.12 -0.17 -0.11 43 1 -0.06 -0.00 0.12 -0.04 0.15 0.02 0.10 -0.41 -0.08 44 1 0.00 -0.00 0.00 -0.14 -0.12 -0.15 -0.29 -0.31 -0.25 45 1 -0.06 -0.12 0.28 -0.00 -0.02 -0.01 0.00 0.05 0.02 46 1 0.34 0.02 0.09 0.00 -0.01 -0.00 -0.02 0.01 0.01 47 1 -0.27 0.00 -0.07 0.01 -0.07 -0.03 -0.03 0.23 0.10 48 1 0.12 0.14 -0.25 0.01 -0.06 -0.03 -0.05 0.20 0.10 49 50 51 A A A Frequencies -- 704.3513 724.2530 735.1918 Red. masses -- 4.1495 5.5397 4.1730 Frc consts -- 1.2129 1.7120 1.3289 IR Inten -- 19.5951 6.1672 2.7496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 0.01 0.00 -0.08 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.02 0.01 3 9 0.05 0.01 0.01 0.10 0.01 0.02 0.00 0.00 0.00 4 8 0.01 0.00 -0.03 0.01 0.03 -0.08 0.01 0.04 -0.03 5 7 -0.11 -0.08 -0.09 -0.02 -0.04 -0.03 0.01 -0.04 0.00 6 7 -0.04 0.10 0.04 -0.06 -0.19 0.03 0.04 -0.02 -0.04 7 7 0.16 0.13 0.12 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 0.12 0.09 0.10 -0.00 0.02 0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 0.07 0.02 0.02 0.14 -0.04 0.02 0.02 -0.04 -0.02 11 6 0.03 -0.02 0.02 0.12 -0.07 0.04 0.00 -0.12 0.09 12 6 -0.00 0.07 0.04 0.10 0.03 0.14 0.06 -0.12 -0.01 13 6 -0.03 0.03 0.01 -0.01 -0.12 0.00 -0.06 0.30 0.05 14 6 0.01 -0.00 0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.01 -0.09 0.02 -0.09 0.21 0.20 0.02 0.10 0.01 16 6 -0.03 -0.03 0.00 -0.08 0.08 0.03 0.03 -0.24 -0.04 17 6 -0.05 -0.02 -0.01 -0.12 0.01 0.02 0.02 -0.09 -0.02 18 6 0.03 -0.15 -0.04 -0.09 0.16 0.01 0.01 0.03 -0.00 19 6 -0.04 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.06 0.02 20 6 -0.05 0.02 -0.04 -0.08 -0.05 -0.09 -0.02 0.12 0.02 21 6 -0.01 -0.04 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 22 6 -0.00 0.03 0.00 0.00 -0.05 -0.03 0.01 -0.05 -0.02 23 6 0.03 -0.02 -0.01 0.03 0.05 0.00 0.02 -0.11 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.06 0.04 0.00 0.06 0.02 25 6 -0.12 -0.15 -0.11 -0.03 0.00 -0.01 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.03 0.04 -0.06 -0.04 0.00 -0.04 -0.00 27 6 0.00 0.05 0.02 0.03 -0.07 -0.01 -0.01 -0.04 -0.02 28 6 0.00 -0.03 -0.01 0.03 0.06 0.01 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.02 0.00 0.05 0.03 -0.02 0.03 0.02 30 6 -0.01 0.05 0.02 0.02 -0.08 -0.04 0.00 -0.07 -0.02 31 6 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.01 0.02 0.00 32 1 -0.00 0.00 0.00 0.03 -0.06 -0.03 0.04 -0.08 0.15 33 1 -0.04 0.19 0.16 0.06 0.14 0.35 0.05 -0.11 0.08 34 1 -0.08 0.06 0.01 -0.07 0.02 0.07 -0.01 -0.17 -0.06 35 1 -0.01 0.02 0.00 -0.11 -0.04 -0.14 -0.02 0.19 0.10 36 1 -0.00 0.02 0.02 -0.12 0.21 0.18 -0.00 0.13 -0.02 37 1 0.00 -0.02 -0.04 -0.11 -0.14 -0.22 0.00 -0.10 -0.24 38 1 -0.15 -0.03 -0.14 0.01 0.04 0.03 -0.07 0.04 0.03 39 1 -0.04 -0.06 -0.01 -0.13 0.11 0.04 0.08 -0.40 -0.06 40 1 -0.11 0.05 -0.03 -0.13 -0.19 -0.11 -0.10 0.43 0.07 41 1 -0.08 0.01 -0.03 -0.14 -0.03 -0.07 -0.00 -0.04 -0.01 42 1 -0.04 -0.11 -0.05 0.01 0.03 0.00 -0.03 0.07 -0.01 43 1 -0.06 0.27 0.06 -0.01 -0.08 -0.02 -0.05 0.27 0.03 44 1 -0.40 -0.41 -0.34 -0.06 -0.03 -0.04 -0.02 0.01 -0.03 45 1 -0.00 -0.03 -0.01 0.07 -0.01 -0.02 -0.01 -0.09 -0.02 46 1 0.01 0.00 -0.00 0.02 -0.05 -0.00 -0.01 -0.07 -0.02 47 1 0.02 -0.17 -0.07 0.02 0.23 0.06 -0.02 0.10 0.05 48 1 0.04 -0.15 -0.07 -0.04 0.21 0.09 -0.03 0.12 0.05 52 53 54 A A A Frequencies -- 746.4252 761.3272 783.9311 Red. masses -- 2.0248 7.2555 4.7373 Frc consts -- 0.6647 2.4778 1.7153 IR Inten -- 21.3605 1.0354 13.5925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.00 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 -0.00 0.00 -0.02 3 9 -0.01 -0.00 -0.00 0.18 0.03 -0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.01 0.05 0.03 0.05 -0.04 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.02 0.11 0.01 6 7 -0.01 0.06 0.01 0.01 0.03 -0.01 0.04 -0.04 0.01 7 7 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.08 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.06 -0.09 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.08 0.03 -0.03 10 6 -0.01 0.02 0.00 -0.03 0.00 -0.02 -0.02 0.04 -0.01 11 6 -0.03 0.01 -0.01 -0.06 0.04 -0.03 -0.02 -0.14 0.12 12 6 -0.02 0.04 -0.01 -0.02 -0.06 -0.07 -0.17 0.24 -0.10 13 6 0.01 -0.05 -0.01 0.03 -0.00 0.18 0.00 0.00 0.01 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.09 -0.04 15 6 0.01 -0.05 -0.03 0.00 -0.03 -0.06 0.01 0.06 0.06 16 6 -0.00 0.04 0.01 0.08 0.01 -0.04 0.00 -0.00 -0.00 17 6 0.01 0.02 -0.01 -0.32 -0.14 0.39 -0.02 -0.01 0.04 18 6 0.02 -0.05 -0.01 0.01 -0.02 0.01 0.06 0.11 -0.02 19 6 0.00 -0.01 0.00 0.19 0.06 -0.14 0.01 0.01 -0.01 20 6 0.01 -0.02 0.00 -0.17 -0.02 -0.01 -0.00 0.00 0.01 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.07 22 6 0.03 -0.09 -0.02 0.00 -0.00 0.01 0.05 -0.05 -0.06 23 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.00 -0.00 -0.01 24 6 -0.01 0.12 0.05 -0.00 0.01 0.00 0.09 -0.05 -0.07 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.07 -0.06 0.02 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.13 27 6 0.01 -0.07 -0.03 0.00 -0.00 -0.00 -0.10 0.03 -0.06 28 6 -0.01 0.07 0.03 -0.01 0.00 0.00 0.01 -0.07 0.08 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.08 -0.02 -0.07 30 6 0.02 -0.14 -0.06 0.00 -0.01 -0.00 -0.06 0.05 0.05 31 6 -0.00 0.04 0.01 -0.00 0.00 -0.00 0.06 0.00 -0.03 32 1 -0.03 0.02 0.00 -0.03 0.03 -0.01 0.01 -0.11 0.15 33 1 -0.02 0.03 -0.02 -0.01 -0.12 -0.12 -0.17 0.24 -0.06 34 1 -0.01 0.05 0.00 0.03 -0.08 -0.06 -0.17 0.27 -0.09 35 1 0.03 0.01 0.03 0.04 0.00 0.04 -0.01 0.16 0.07 36 1 0.03 -0.06 -0.05 0.04 -0.09 -0.07 0.02 0.03 -0.13 37 1 0.03 0.03 0.05 0.04 0.07 0.12 0.03 -0.17 -0.32 38 1 -0.01 -0.01 -0.03 0.13 0.02 0.09 -0.06 0.03 -0.08 39 1 -0.00 0.08 0.00 -0.30 -0.11 0.43 -0.01 -0.02 0.05 40 1 0.01 -0.07 -0.01 0.25 0.07 -0.10 0.01 0.00 -0.01 41 1 0.01 0.02 0.01 0.06 0.04 -0.07 0.04 0.00 -0.00 42 1 0.01 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.17 0.02 43 1 -0.16 0.81 0.14 -0.00 0.04 0.02 -0.05 0.26 0.02 44 1 0.01 -0.01 0.01 0.01 0.01 0.00 0.08 -0.03 0.06 45 1 0.02 -0.25 -0.10 -0.00 -0.03 -0.01 -0.14 0.10 0.18 46 1 0.02 -0.19 -0.07 0.01 -0.02 -0.02 -0.20 0.11 0.11 47 1 -0.02 0.14 0.06 -0.01 0.00 0.01 0.05 -0.02 0.03 48 1 -0.03 0.18 0.07 0.00 0.01 0.00 -0.02 0.01 -0.06 55 56 57 A A A Frequencies -- 788.8232 791.6750 791.7772 Red. masses -- 4.9785 2.1899 3.5644 Frc consts -- 1.8252 0.8087 1.3166 IR Inten -- 2.7940 20.2522 20.5499 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.03 -0.00 0.01 -0.02 -0.02 0.01 -0.06 2 9 -0.01 0.01 -0.01 -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 -0.01 0.00 -0.00 4 8 -0.01 0.01 0.03 -0.02 -0.03 0.04 -0.03 -0.03 0.06 5 7 0.00 0.10 0.02 0.01 -0.02 0.00 0.01 0.02 0.01 6 7 -0.05 0.01 -0.02 -0.03 -0.03 0.04 -0.08 -0.01 0.14 7 7 0.01 -0.07 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 8 7 0.04 -0.06 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 9 7 -0.11 -0.04 0.05 -0.00 0.01 0.00 0.06 0.01 -0.03 10 6 -0.03 0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.01 11 6 0.18 -0.03 0.04 0.06 0.07 -0.06 0.16 0.09 -0.06 12 6 -0.16 0.14 -0.15 0.02 -0.07 -0.01 -0.04 -0.03 -0.07 13 6 -0.01 0.08 0.02 -0.01 0.02 0.00 -0.01 0.06 0.01 14 6 0.04 -0.02 -0.01 0.01 0.04 0.02 0.03 0.04 0.00 15 6 0.03 -0.03 0.07 -0.01 -0.04 0.04 -0.01 -0.10 0.16 16 6 0.02 -0.04 -0.01 0.01 -0.01 -0.00 0.02 -0.03 -0.01 17 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.12 -0.05 0.01 -0.04 0.13 0.01 0.04 -0.06 -0.09 19 6 0.02 0.01 -0.00 0.01 0.00 0.00 0.02 0.01 -0.00 20 6 -0.00 0.04 0.01 -0.00 0.01 0.00 -0.00 0.03 0.01 21 6 -0.01 -0.03 0.05 0.00 0.01 -0.01 -0.00 0.00 0.00 22 6 -0.05 -0.02 0.03 0.04 -0.14 -0.05 0.00 0.09 -0.07 23 6 0.00 -0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 24 6 -0.12 -0.03 0.06 0.02 -0.10 -0.04 0.05 0.09 0.00 25 6 0.06 -0.05 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 26 6 -0.01 0.07 -0.18 0.01 0.02 0.02 0.03 -0.05 0.10 27 6 0.14 -0.03 0.11 -0.01 0.02 0.01 -0.07 -0.00 -0.06 28 6 -0.01 0.06 -0.13 0.02 -0.05 -0.02 0.02 0.01 0.09 29 6 0.11 -0.02 0.10 0.00 -0.05 -0.02 -0.07 0.05 -0.04 30 6 0.07 0.02 -0.04 -0.02 0.09 0.04 -0.03 -0.08 -0.01 31 6 -0.08 -0.03 0.04 0.01 -0.03 -0.01 0.04 0.04 -0.01 32 1 0.18 -0.13 -0.02 0.02 0.01 -0.13 0.06 -0.05 -0.22 33 1 -0.15 0.11 -0.20 0.03 -0.08 -0.06 -0.03 -0.07 -0.16 34 1 -0.09 0.16 -0.12 0.05 -0.07 0.00 0.03 -0.02 -0.04 35 1 -0.09 -0.14 -0.19 -0.02 -0.16 -0.12 -0.08 -0.30 -0.27 36 1 -0.11 0.19 0.25 -0.05 0.02 0.15 -0.12 0.11 0.32 37 1 -0.12 -0.12 -0.12 -0.06 0.06 0.16 -0.14 0.02 0.16 38 1 0.01 0.00 0.01 0.06 -0.01 0.04 0.08 -0.02 0.06 39 1 0.04 -0.19 -0.01 0.01 -0.04 -0.01 0.03 -0.13 -0.02 40 1 0.02 0.09 0.02 0.02 0.02 0.01 0.03 0.07 0.03 41 1 0.04 -0.14 -0.02 0.00 -0.04 -0.00 0.02 -0.11 -0.02 42 1 -0.02 -0.14 0.00 -0.01 0.03 -0.01 -0.02 -0.02 -0.01 43 1 -0.01 0.06 -0.01 -0.17 0.75 0.12 0.06 -0.35 -0.13 44 1 0.07 -0.02 0.05 -0.01 0.01 -0.01 0.02 0.01 0.01 45 1 0.18 0.08 -0.17 -0.03 0.24 0.11 -0.04 -0.26 0.01 46 1 0.25 0.04 -0.06 -0.05 0.25 0.11 -0.11 -0.24 -0.02 47 1 -0.06 0.02 -0.06 0.02 0.01 -0.01 0.07 -0.02 0.01 48 1 0.00 -0.03 0.09 -0.01 0.01 0.01 -0.01 0.00 -0.06 58 59 60 A A A Frequencies -- 852.2858 860.5879 861.8512 Red. masses -- 1.4013 1.4666 1.4484 Frc consts -- 0.5997 0.6400 0.6339 IR Inten -- 0.5728 48.1071 21.6030 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 0.02 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 13 6 -0.01 0.07 0.01 -0.01 0.04 0.01 -0.00 0.01 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 -0.00 0.00 0.00 17 6 0.01 -0.07 -0.01 0.01 -0.03 -0.00 0.00 -0.01 -0.00 18 6 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.05 -0.01 19 6 -0.01 0.10 0.02 0.02 -0.13 -0.02 0.00 -0.02 -0.00 20 6 0.02 -0.09 -0.01 0.02 -0.08 -0.01 0.00 -0.02 -0.00 21 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 -0.00 23 6 -0.00 0.03 0.00 -0.02 0.10 0.02 -0.00 0.02 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.07 0.03 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.11 -0.04 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.02 -0.09 -0.03 29 6 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 36 1 -0.01 0.03 0.03 -0.01 0.02 0.02 -0.00 0.01 0.01 37 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 38 1 -0.05 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 39 1 -0.08 0.40 0.06 -0.03 0.17 0.02 -0.01 0.04 0.00 40 1 0.09 -0.55 -0.10 -0.12 0.77 0.14 -0.02 0.11 0.02 41 1 -0.10 0.66 0.12 -0.08 0.50 0.09 -0.02 0.10 0.02 42 1 -0.04 -0.03 -0.03 0.05 0.06 0.05 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.03 0.00 -0.02 -0.08 0.01 0.03 44 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 45 1 0.01 -0.01 -0.01 0.02 -0.10 -0.05 -0.09 0.61 0.28 46 1 0.01 -0.00 0.00 0.00 0.02 0.01 0.01 -0.17 -0.07 47 1 -0.00 -0.01 -0.01 0.01 -0.09 -0.04 -0.08 0.59 0.25 48 1 -0.01 -0.00 0.01 -0.01 0.02 0.02 0.04 -0.15 -0.08 61 62 63 A A A Frequencies -- 872.6528 880.2317 889.5707 Red. masses -- 1.4358 4.2797 1.5656 Frc consts -- 0.6442 1.9537 0.7299 IR Inten -- 10.6168 17.2355 20.9232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.14 -0.03 -0.02 -0.02 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.03 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.03 -0.02 0.08 -0.00 0.01 0.02 7 7 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.03 0.02 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.01 0.00 10 6 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.06 0.01 -0.00 -0.01 0.00 -0.00 12 6 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.02 -0.01 0.07 0.00 -0.01 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.12 0.05 -0.07 0.03 -0.06 -0.03 19 6 -0.00 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 21 6 -0.11 -0.11 -0.09 0.01 0.01 0.00 0.00 0.00 -0.00 22 6 0.01 0.00 -0.00 0.34 0.09 -0.08 0.03 0.03 -0.01 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.02 0.00 -0.02 -0.01 0.10 0.04 25 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.04 0.00 -0.08 -0.00 -0.02 -0.01 27 6 0.00 0.00 0.00 0.04 -0.00 0.12 0.02 -0.09 -0.02 28 6 -0.00 -0.00 -0.00 -0.11 -0.01 -0.09 -0.02 -0.01 -0.01 29 6 0.00 -0.00 0.00 0.01 -0.01 0.15 0.02 -0.11 -0.03 30 6 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.01 0.07 0.03 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 32 1 0.00 -0.00 0.00 -0.09 0.04 -0.02 -0.01 0.00 -0.01 33 1 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.00 -0.01 0.03 -0.00 0.03 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.03 0.03 0.04 0.00 -0.00 0.00 36 1 -0.00 0.01 0.00 0.03 -0.09 -0.11 0.00 -0.01 -0.01 37 1 -0.00 -0.01 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 38 1 0.01 0.00 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.00 39 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 40 1 0.02 -0.11 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 41 1 0.01 -0.02 -0.00 0.03 -0.10 -0.02 0.00 -0.01 -0.00 42 1 0.54 0.60 0.52 -0.04 -0.05 -0.05 -0.00 0.00 -0.00 43 1 0.01 0.01 -0.01 0.54 0.14 -0.24 0.07 -0.05 -0.05 44 1 0.07 0.08 0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 45 1 0.00 0.01 0.00 0.03 0.19 -0.01 -0.00 0.06 0.02 46 1 0.00 -0.01 -0.00 0.10 -0.26 -0.01 -0.07 0.53 0.22 47 1 -0.01 0.01 0.00 -0.20 0.15 0.08 -0.03 0.07 0.03 48 1 -0.00 -0.01 0.00 -0.08 -0.35 0.01 -0.12 0.69 0.31 64 65 66 A A A Frequencies -- 922.6705 933.3094 939.1910 Red. masses -- 1.4016 5.3332 2.4908 Frc consts -- 0.7030 2.7371 1.2945 IR Inten -- 3.8373 4.3068 6.7306 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.01 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.08 0.03 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 6 7 0.00 0.00 0.00 -0.14 0.02 -0.23 -0.02 0.00 -0.02 7 7 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.05 -0.01 0.01 -0.14 -0.03 -0.03 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.03 -0.03 -0.01 12 6 -0.01 -0.00 0.01 0.02 0.01 -0.06 -0.10 -0.03 0.20 13 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.05 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.02 0.03 0.02 0.04 15 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 0.00 -0.02 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 18 6 0.00 0.00 -0.00 -0.17 -0.07 0.09 -0.02 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.04 0.01 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.03 22 6 -0.00 -0.00 -0.00 0.32 0.02 0.27 0.03 0.00 0.03 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.04 -0.01 -0.00 0.00 25 6 -0.11 -0.11 -0.09 0.00 -0.01 -0.01 -0.00 0.01 0.02 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.02 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.11 -0.03 0.07 0.01 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.05 -0.13 0.00 0.01 -0.02 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.09 -0.08 0.06 -0.14 -0.04 33 1 -0.00 -0.00 -0.03 0.00 0.02 0.11 -0.06 0.00 -0.44 34 1 0.03 0.01 0.03 -0.11 -0.06 -0.14 0.41 0.26 0.52 35 1 -0.00 0.00 0.00 -0.04 -0.11 -0.12 -0.06 -0.01 -0.05 36 1 -0.00 0.00 0.00 -0.06 0.11 0.20 -0.05 0.15 0.17 37 1 -0.00 -0.00 -0.00 -0.08 0.00 0.06 -0.07 -0.04 -0.05 38 1 0.00 0.00 -0.01 -0.05 -0.01 0.05 0.10 0.04 -0.13 39 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.08 0.01 0.02 41 1 0.01 -0.00 0.00 -0.03 0.03 -0.00 0.07 0.05 0.02 42 1 -0.07 -0.09 -0.08 -0.02 0.01 0.01 0.08 -0.04 -0.02 43 1 -0.00 0.00 -0.00 0.60 0.08 0.06 0.06 0.02 0.00 44 1 0.57 0.58 0.52 0.04 0.02 0.01 -0.12 -0.04 -0.01 45 1 -0.00 0.00 -0.00 0.09 -0.00 0.08 0.01 -0.00 0.01 46 1 0.00 0.00 0.00 -0.04 0.03 -0.07 -0.00 0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.15 0.11 0.04 0.02 0.02 0.00 48 1 -0.00 -0.00 0.00 0.10 0.09 -0.12 0.01 0.01 -0.01 67 68 69 A A A Frequencies -- 983.6511 988.4643 991.6402 Red. masses -- 5.4816 1.3485 2.1926 Frc consts -- 3.1249 0.7763 1.2703 IR Inten -- 9.3279 0.1848 6.0240 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 0.00 0.00 0.00 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 -0.03 -0.00 -0.00 0.00 -0.00 -0.02 0.02 5 7 -0.07 0.02 0.10 -0.00 -0.00 0.00 -0.02 -0.04 0.02 6 7 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 7 7 -0.14 0.13 0.02 -0.00 0.00 0.00 -0.04 0.04 0.01 8 7 0.32 -0.22 -0.11 0.01 -0.00 -0.00 0.07 -0.04 -0.03 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 0.05 -0.11 -0.00 -0.00 0.01 -0.00 -0.07 0.15 0.00 11 6 -0.03 -0.05 -0.06 0.00 0.00 0.00 0.04 0.07 0.08 12 6 -0.02 0.00 0.04 0.00 -0.00 0.00 0.01 -0.06 0.02 13 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 14 6 -0.00 0.08 0.05 -0.00 -0.01 -0.00 0.01 -0.10 -0.06 15 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.04 -0.02 0.06 16 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 17 6 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.02 -0.09 -0.01 18 6 0.03 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.01 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.02 20 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.06 0.04 21 6 -0.04 -0.11 0.17 0.00 -0.00 0.00 0.01 -0.02 0.02 22 6 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.01 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.00 0.01 25 6 -0.03 0.19 -0.19 -0.00 0.00 -0.00 -0.02 0.06 -0.05 26 6 -0.00 -0.00 -0.00 -0.02 0.11 0.04 0.00 -0.01 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.02 0.01 -0.01 0.02 -0.11 -0.05 0.02 0.01 0.01 29 6 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 30 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.03 -0.16 -0.13 0.00 0.01 0.01 0.04 0.21 0.17 33 1 -0.04 0.08 0.01 0.00 -0.00 -0.00 0.03 -0.11 -0.07 34 1 0.05 0.03 0.08 0.00 -0.01 0.00 0.07 -0.16 -0.00 35 1 0.01 -0.06 -0.00 -0.00 0.01 0.00 -0.02 0.08 0.00 36 1 -0.02 0.00 0.11 0.00 -0.00 -0.01 0.02 0.02 -0.13 37 1 -0.03 0.12 0.22 0.00 -0.01 -0.02 0.04 -0.17 -0.31 38 1 -0.11 0.01 0.16 0.00 -0.00 -0.01 0.08 -0.03 -0.21 39 1 0.04 -0.23 -0.03 -0.00 0.02 0.00 -0.13 0.59 0.07 40 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.07 -0.02 41 1 -0.05 0.17 0.03 0.00 -0.01 -0.00 0.10 -0.38 -0.04 42 1 -0.37 0.17 0.15 -0.01 0.00 0.00 -0.10 0.06 0.01 43 1 -0.02 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.02 -0.01 44 1 -0.23 0.33 -0.05 -0.01 0.01 -0.00 -0.07 0.09 -0.02 45 1 -0.01 0.02 0.01 0.07 -0.59 -0.26 0.00 0.04 0.02 46 1 -0.00 0.00 0.01 0.01 -0.05 -0.02 0.00 0.00 -0.01 47 1 -0.02 -0.03 -0.01 -0.09 0.67 0.28 0.03 -0.04 -0.02 48 1 -0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 0.01 -0.02 70 71 72 A A A Frequencies -- 1001.6781 1008.2669 1020.2532 Red. masses -- 1.7718 2.4053 1.3432 Frc consts -- 1.0474 1.4407 0.8238 IR Inten -- 18.2364 20.1325 0.4905 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.00 0.03 0.03 -0.01 0.07 -0.00 -0.00 -0.00 3 9 0.04 0.00 0.01 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 5 7 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.01 -0.01 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 8 7 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.03 -0.06 0.00 0.04 0.00 0.01 0.00 -0.00 0.00 11 6 -0.03 -0.07 -0.05 0.01 0.06 0.02 0.00 0.00 0.00 12 6 -0.01 0.02 -0.01 -0.05 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.04 -0.01 0.06 0.02 -0.04 0.00 0.00 0.00 14 6 0.01 0.08 0.05 -0.02 -0.04 -0.04 -0.00 -0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.05 0.00 0.00 -0.00 17 6 0.01 -0.11 -0.03 -0.03 0.06 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.01 -0.08 -0.06 0.03 -0.17 -0.00 -0.00 0.00 20 6 -0.01 0.04 0.10 -0.01 -0.07 0.18 -0.00 0.00 -0.00 21 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 23 6 -0.02 0.00 -0.02 -0.05 -0.00 -0.03 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.02 0.01 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 0.01 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.12 -0.06 28 6 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.10 0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.02 -0.24 -0.14 -0.02 0.23 0.09 -0.00 0.01 0.00 33 1 -0.02 0.05 0.02 -0.04 0.00 -0.18 -0.00 0.00 -0.01 34 1 -0.03 0.06 -0.01 0.13 -0.00 0.09 0.01 0.00 0.00 35 1 -0.01 -0.09 -0.05 0.03 0.05 0.05 0.00 -0.00 0.00 36 1 -0.04 0.04 0.17 0.04 -0.09 -0.17 0.00 -0.01 -0.01 37 1 -0.07 0.10 0.21 0.07 -0.02 -0.07 0.00 0.00 0.01 38 1 -0.09 0.00 0.06 0.06 0.00 0.03 0.00 0.00 0.01 39 1 -0.26 0.67 -0.03 -0.18 -0.42 -0.30 -0.00 0.01 0.00 40 1 -0.17 0.07 -0.19 -0.33 -0.01 -0.42 0.00 0.00 0.00 41 1 0.04 -0.37 0.03 -0.13 0.17 0.25 -0.00 -0.00 -0.00 42 1 0.03 -0.02 0.01 0.02 0.00 0.01 0.00 -0.00 0.00 43 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.02 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 45 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.01 46 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.09 0.72 0.25 47 1 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.05 -0.00 48 1 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.09 -0.56 -0.23 73 74 75 A A A Frequencies -- 1027.9242 1047.9326 1054.6961 Red. masses -- 2.6137 2.9786 2.2552 Frc consts -- 1.6271 1.9272 1.4780 IR Inten -- 21.5716 5.2340 38.6945 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 -0.01 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.03 0.03 -0.07 5 7 0.00 0.04 0.03 -0.00 -0.00 0.01 0.02 -0.02 -0.01 6 7 -0.01 -0.00 -0.01 -0.02 0.00 -0.05 0.02 0.02 -0.08 7 7 0.05 0.01 -0.08 0.01 0.00 -0.01 -0.06 -0.01 0.08 8 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.11 0.05 0.01 0.03 0.02 -0.02 0.05 0.11 11 6 0.02 0.07 -0.00 -0.00 0.01 0.03 -0.05 -0.03 0.12 12 6 -0.13 -0.06 0.01 -0.01 -0.02 -0.00 -0.03 -0.03 -0.03 13 6 0.09 0.07 0.04 0.02 -0.00 0.00 0.03 -0.01 0.01 14 6 -0.07 -0.01 -0.05 0.01 -0.00 -0.02 -0.03 0.05 -0.11 15 6 0.02 0.01 0.03 0.00 -0.00 0.02 0.07 0.01 0.11 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.02 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.10 -0.01 -0.00 0.01 -0.01 -0.00 0.00 20 6 -0.03 0.03 -0.12 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.05 -0.01 -0.05 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 -0.00 -0.00 0.07 -0.06 0.17 -0.01 0.01 -0.02 27 6 0.00 0.01 0.00 -0.12 0.06 -0.15 0.02 -0.00 0.02 28 6 0.02 -0.00 0.01 -0.13 0.05 -0.16 0.01 -0.00 0.01 29 6 -0.00 0.00 -0.02 0.08 -0.07 0.18 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.32 0.09 -0.03 -0.03 -0.02 -0.04 -0.41 -0.07 33 1 -0.14 0.09 -0.35 -0.01 -0.02 -0.06 -0.01 -0.09 -0.11 34 1 0.26 0.06 0.20 0.04 -0.04 0.01 0.01 -0.01 -0.01 35 1 0.11 0.06 0.14 0.00 -0.07 -0.06 0.11 -0.40 -0.22 36 1 0.10 -0.27 -0.33 -0.01 -0.03 0.02 0.01 -0.36 -0.05 37 1 0.14 0.13 0.13 -0.02 0.00 0.03 -0.05 0.23 0.47 38 1 -0.09 -0.00 0.14 0.02 0.00 -0.03 0.01 0.03 -0.07 39 1 -0.04 0.30 0.06 -0.00 -0.02 -0.01 0.01 -0.05 -0.02 40 1 -0.03 0.01 0.15 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 41 1 -0.00 -0.08 -0.15 -0.01 0.01 -0.01 -0.05 0.00 -0.00 42 1 0.01 -0.01 0.03 -0.00 0.01 0.00 0.09 -0.03 -0.05 43 1 0.03 0.01 -0.02 -0.07 -0.03 0.10 -0.10 -0.04 0.09 44 1 -0.09 0.02 0.06 -0.02 0.01 0.01 0.10 -0.03 -0.08 45 1 0.00 0.01 0.00 0.40 -0.04 0.19 -0.08 -0.01 -0.03 46 1 0.01 -0.04 -0.01 0.04 0.10 -0.42 0.00 -0.03 0.04 47 1 0.02 -0.00 0.01 0.02 0.18 -0.40 -0.02 -0.02 0.05 48 1 -0.01 0.03 -0.01 0.39 0.02 0.23 -0.06 -0.00 -0.01 76 77 78 A A A Frequencies -- 1061.3070 1085.4935 1097.7895 Red. masses -- 3.3901 2.8545 2.3182 Frc consts -- 2.2498 1.9817 1.6461 IR Inten -- 24.5970 39.8916 23.8534 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 8 0.01 -0.01 -0.00 -0.04 -0.02 0.03 0.01 0.01 -0.03 5 7 0.06 -0.01 -0.04 0.02 -0.01 0.02 0.00 -0.01 0.00 6 7 -0.01 -0.01 0.04 -0.03 -0.01 -0.01 0.06 -0.02 0.16 7 7 -0.17 -0.05 0.26 -0.05 -0.00 0.06 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.14 -0.05 0.07 0.15 0.03 -0.01 0.10 0.09 11 6 0.05 0.06 -0.05 -0.04 -0.05 -0.02 0.03 -0.07 0.00 12 6 -0.04 0.07 0.02 -0.10 -0.05 -0.01 -0.02 -0.03 -0.03 13 6 -0.03 0.03 0.00 0.15 0.00 -0.01 0.05 -0.01 0.01 14 6 -0.03 -0.02 0.01 0.09 -0.02 0.05 -0.02 0.02 0.01 15 6 -0.00 -0.01 -0.01 -0.09 0.01 -0.10 -0.02 0.03 -0.11 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.01 17 6 0.00 -0.02 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 18 6 -0.03 -0.01 0.00 0.07 0.01 0.01 -0.08 -0.02 0.02 19 6 0.02 0.00 -0.01 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 0.00 0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.14 -0.04 -0.13 0.07 -0.02 -0.07 0.01 -0.00 -0.01 22 6 0.01 0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.08 23 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.04 0.05 25 6 -0.05 0.06 -0.02 -0.02 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.04 0.01 -0.03 28 6 0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 -0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.07 0.31 0.10 -0.13 -0.02 -0.09 0.26 -0.24 0.12 33 1 -0.05 0.09 0.01 -0.09 0.03 -0.30 -0.01 -0.06 -0.08 34 1 -0.10 0.37 0.12 0.20 -0.13 0.06 0.04 -0.11 -0.05 35 1 0.02 0.17 0.16 -0.14 0.05 -0.11 0.05 0.01 0.07 36 1 0.05 -0.01 -0.17 -0.09 0.34 0.32 0.02 -0.07 -0.05 37 1 0.10 -0.01 -0.11 -0.11 -0.20 -0.26 0.03 0.07 0.11 38 1 -0.08 -0.00 0.17 0.12 -0.02 -0.18 0.07 0.01 -0.14 39 1 -0.01 0.12 0.03 -0.09 -0.10 -0.07 -0.02 -0.05 -0.04 40 1 0.02 0.01 -0.00 -0.10 -0.04 0.07 -0.04 -0.01 -0.00 41 1 0.03 -0.02 0.01 0.10 0.06 -0.12 -0.04 0.00 -0.01 42 1 0.33 -0.18 -0.13 0.18 -0.09 -0.06 0.01 0.00 -0.01 43 1 0.10 0.04 -0.08 -0.16 -0.06 0.17 0.49 0.19 -0.51 44 1 0.32 -0.11 -0.21 0.07 -0.02 -0.06 0.01 -0.01 -0.01 45 1 0.09 0.01 0.04 -0.13 -0.01 -0.04 0.26 0.03 0.06 46 1 0.01 0.02 -0.07 -0.02 -0.03 0.10 -0.00 0.04 -0.10 47 1 0.03 0.02 -0.05 -0.06 -0.03 0.04 0.06 0.01 -0.02 48 1 0.07 0.01 0.01 -0.08 -0.03 0.02 0.17 0.05 -0.04 79 80 81 A A A Frequencies -- 1133.1410 1144.9648 1154.6088 Red. masses -- 2.0807 2.1471 2.1254 Frc consts -- 1.5741 1.6584 1.6694 IR Inten -- 31.3566 14.5740 42.1949 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 2 9 0.01 -0.01 0.06 -0.00 0.00 -0.02 -0.01 0.00 -0.04 3 9 0.03 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 4 8 -0.01 -0.01 0.04 0.01 0.01 -0.03 -0.04 -0.02 0.06 5 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.03 6 7 0.07 0.02 -0.01 0.03 0.00 0.03 0.06 0.02 -0.05 7 7 0.01 -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 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 -0.11 0.04 -0.09 0.02 0.06 0.06 -0.09 11 6 -0.07 0.00 0.03 -0.12 0.13 0.13 -0.04 -0.08 -0.07 12 6 0.03 0.03 0.04 -0.01 -0.00 -0.01 -0.04 -0.00 0.02 13 6 0.04 0.02 -0.08 -0.01 0.01 0.03 -0.01 -0.02 0.02 14 6 0.03 0.01 -0.02 0.12 -0.04 -0.08 -0.01 0.02 0.05 15 6 0.07 -0.01 0.08 -0.02 -0.02 -0.08 0.07 0.01 0.12 16 6 -0.00 0.01 -0.09 -0.00 -0.01 0.02 0.01 -0.01 0.06 17 6 -0.07 -0.02 0.05 0.03 0.00 -0.01 0.03 0.01 -0.00 18 6 -0.03 -0.01 0.01 0.01 -0.00 0.03 -0.01 -0.00 0.01 19 6 -0.07 -0.02 0.05 0.02 0.01 -0.02 0.04 0.01 -0.01 20 6 0.05 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 21 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.04 -0.01 -0.03 22 6 -0.04 -0.00 -0.02 -0.02 -0.00 -0.02 -0.04 -0.01 -0.01 23 6 -0.04 -0.00 -0.02 0.01 0.00 0.01 0.04 0.00 0.01 24 6 -0.04 -0.02 0.03 0.00 -0.01 0.02 -0.01 -0.02 0.04 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 0.02 -0.03 27 6 -0.02 0.00 -0.01 -0.03 -0.00 -0.00 -0.05 -0.01 -0.01 28 6 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.03 -0.01 0.00 29 6 0.01 0.01 -0.03 0.02 0.01 -0.02 0.03 0.02 -0.04 30 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.02 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 32 1 -0.23 0.00 -0.12 -0.20 0.15 0.08 -0.34 -0.03 -0.30 33 1 0.03 0.02 0.06 -0.01 -0.01 0.02 -0.08 0.23 -0.04 34 1 -0.04 0.04 0.02 -0.01 0.09 0.03 0.14 -0.19 0.01 35 1 -0.03 -0.11 -0.13 -0.13 -0.25 -0.41 -0.02 0.08 0.08 36 1 -0.03 0.01 0.10 -0.10 0.18 0.32 -0.00 0.03 0.02 37 1 -0.07 -0.02 0.02 -0.20 -0.18 -0.13 0.01 0.01 -0.01 38 1 -0.02 -0.01 0.08 -0.13 0.01 0.18 0.05 -0.02 -0.07 39 1 -0.21 -0.04 -0.09 0.09 0.05 0.06 0.13 0.01 0.09 40 1 0.13 -0.02 0.24 -0.04 0.01 -0.07 -0.17 0.00 -0.19 41 1 0.69 0.16 -0.21 -0.28 -0.06 0.08 -0.34 -0.08 0.11 42 1 0.01 -0.01 0.01 -0.04 0.02 0.01 0.14 -0.10 -0.03 43 1 0.17 0.08 -0.20 0.17 0.10 -0.18 0.11 0.05 -0.14 44 1 -0.02 0.01 0.01 -0.00 -0.00 0.01 -0.04 0.03 0.02 45 1 0.13 0.02 0.01 0.16 0.03 -0.01 0.28 0.04 -0.02 46 1 -0.01 0.01 -0.04 -0.09 -0.05 0.10 -0.14 -0.06 0.13 47 1 -0.00 -0.01 0.03 -0.10 -0.06 0.12 -0.15 -0.10 0.18 48 1 0.10 0.02 -0.02 0.16 0.03 -0.02 0.28 0.05 -0.03 82 83 84 A A A Frequencies -- 1160.3128 1184.3269 1190.6059 Red. masses -- 1.4887 1.6248 1.7508 Frc consts -- 1.1809 1.3427 1.4623 IR Inten -- 0.8101 32.2363 16.4998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.05 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.01 -0.07 6 7 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.03 7 7 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.03 8 7 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.03 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.01 0.04 0.02 0.00 0.03 -0.05 -0.01 0.08 11 6 0.06 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 0.01 -0.09 12 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 13 6 -0.00 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.01 0.02 14 6 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.05 15 6 -0.03 -0.00 -0.02 0.01 0.00 0.01 0.04 -0.01 0.08 16 6 -0.00 0.00 -0.02 -0.10 -0.00 -0.08 0.00 0.01 -0.03 17 6 -0.02 -0.00 -0.00 0.06 0.01 0.01 0.03 0.00 0.02 18 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.01 0.01 -0.07 -0.04 -0.01 0.01 20 6 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.04 0.00 -0.03 21 6 -0.01 0.00 0.01 -0.00 -0.02 0.01 -0.05 0.03 0.02 22 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 -0.00 -0.01 -0.08 -0.00 -0.06 -0.00 -0.00 -0.00 24 6 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 -0.00 0.01 0.01 -0.03 0.00 -0.04 0.03 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.18 -0.00 0.09 -0.08 0.04 -0.06 -0.19 0.04 -0.21 33 1 0.03 -0.09 0.01 -0.02 0.07 -0.02 0.11 -0.41 -0.08 34 1 -0.05 0.06 -0.01 0.04 -0.11 -0.03 -0.19 0.44 0.08 35 1 0.04 0.04 0.08 -0.02 0.04 0.02 -0.07 0.16 0.09 36 1 0.03 -0.06 -0.09 -0.00 0.03 0.01 -0.00 0.13 0.01 37 1 0.05 0.04 0.03 0.00 -0.02 -0.03 0.01 -0.08 -0.14 38 1 0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.07 0.01 -0.11 39 1 -0.06 -0.01 -0.04 0.22 0.03 0.17 0.05 0.00 0.04 40 1 0.08 -0.00 0.08 0.64 0.02 0.50 -0.05 -0.01 -0.01 41 1 0.15 0.04 -0.04 -0.31 -0.07 0.09 -0.24 -0.05 0.03 42 1 -0.05 0.04 0.01 0.15 -0.15 0.02 -0.38 0.34 0.01 43 1 -0.08 -0.03 0.09 0.01 0.00 -0.02 0.02 0.01 -0.03 44 1 0.02 -0.01 -0.01 0.08 -0.01 -0.07 0.05 -0.06 0.01 45 1 0.32 0.05 -0.06 0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.31 -0.19 0.40 0.01 0.01 -0.02 0.02 0.02 -0.05 47 1 -0.30 -0.17 0.31 0.01 0.00 -0.00 0.01 -0.00 0.00 48 1 0.43 0.06 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1193.7997 1220.6435 1226.5847 Red. masses -- 1.8377 1.3372 2.6832 Frc consts -- 1.5430 1.1739 2.3785 IR Inten -- 24.4969 1.8677 6.4440 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 0.00 -0.00 0.00 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.04 5 7 -0.03 0.05 -0.03 -0.00 -0.00 -0.00 0.02 0.01 0.00 6 7 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 -0.01 0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 -0.07 0.01 0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.04 0.01 -0.02 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.03 -0.01 -0.00 -0.01 0.13 0.01 0.21 11 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.05 0.02 -0.07 12 6 0.03 -0.04 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.06 13 6 0.03 0.00 0.00 0.01 0.00 -0.00 -0.16 -0.04 0.02 14 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.03 0.04 15 6 0.01 -0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.03 16 6 0.03 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.09 17 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 -0.09 18 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 19 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.08 0.02 -0.03 20 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.06 -0.00 0.05 21 6 -0.07 -0.05 0.12 -0.00 -0.00 0.00 0.00 0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 23 6 0.02 0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 25 6 0.08 0.04 -0.14 0.00 0.00 -0.00 0.01 -0.01 0.00 26 6 -0.00 -0.00 0.00 -0.04 0.01 -0.04 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.02 -0.02 0.04 0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.12 -0.04 0.05 -0.02 -0.01 0.01 31 6 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 32 1 -0.03 0.00 -0.04 0.00 -0.00 0.01 -0.25 0.05 -0.23 33 1 0.07 -0.19 -0.00 0.01 -0.01 0.00 -0.08 0.10 -0.03 34 1 -0.00 0.02 0.03 -0.01 0.01 0.00 0.07 -0.03 -0.02 35 1 -0.02 0.04 0.01 0.00 -0.01 -0.00 -0.07 0.14 0.06 36 1 0.00 0.04 0.00 0.00 -0.01 -0.00 -0.01 0.15 0.03 37 1 0.00 -0.03 -0.05 -0.00 0.00 0.01 0.01 -0.09 -0.12 38 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.03 0.01 -0.02 39 1 -0.04 -0.01 -0.03 0.02 0.00 0.02 -0.30 -0.03 -0.33 40 1 -0.17 -0.01 -0.13 -0.01 -0.00 -0.00 0.19 0.02 0.07 41 1 0.03 0.01 -0.02 -0.04 -0.01 0.01 0.57 0.12 -0.11 42 1 0.35 -0.46 0.15 -0.00 0.00 0.00 -0.08 0.08 -0.01 43 1 0.00 0.00 -0.00 0.06 0.02 -0.05 0.08 0.03 -0.08 44 1 0.52 -0.17 -0.40 0.00 -0.00 -0.00 0.06 -0.04 -0.03 45 1 0.01 0.00 0.00 -0.35 -0.02 -0.05 -0.03 0.00 -0.01 46 1 0.00 0.00 -0.01 -0.12 -0.12 0.28 0.02 0.01 -0.01 47 1 0.00 -0.00 0.00 0.30 0.25 -0.49 0.04 0.03 -0.06 48 1 0.00 0.00 -0.00 0.58 0.06 0.06 0.05 0.01 0.01 88 89 90 A A A Frequencies -- 1244.5419 1253.0149 1256.3292 Red. masses -- 2.8423 1.7097 1.7238 Frc consts -- 2.5938 1.5815 1.6031 IR Inten -- 11.7308 24.5570 4.7330 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.01 -0.03 -0.01 0.04 0.01 0.00 -0.02 5 7 -0.00 0.00 0.01 0.04 -0.03 -0.01 -0.02 0.02 -0.00 6 7 0.04 0.00 0.02 -0.02 -0.00 -0.00 -0.02 0.00 -0.03 7 7 0.00 -0.00 0.00 -0.03 0.05 -0.02 0.02 -0.04 0.02 8 7 0.00 0.00 -0.01 -0.02 -0.04 0.07 0.02 0.02 -0.05 9 7 -0.08 -0.03 0.04 -0.02 -0.01 0.01 -0.03 -0.01 0.01 10 6 0.00 -0.01 0.02 0.06 0.04 -0.08 -0.04 -0.02 0.04 11 6 -0.03 0.01 -0.01 0.03 -0.06 0.04 0.01 0.03 -0.02 12 6 -0.00 -0.00 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.01 13 6 0.00 -0.00 0.01 -0.04 -0.00 -0.02 0.02 0.00 0.01 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.02 0.01 15 6 0.02 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.01 0.03 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.05 -0.01 -0.01 0.03 -0.02 -0.02 0.05 19 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 22 6 0.08 0.03 -0.06 -0.04 -0.01 0.03 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 24 6 -0.11 -0.03 0.04 0.07 0.02 -0.03 0.12 0.04 -0.05 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 26 6 -0.07 -0.05 0.08 -0.02 -0.01 0.02 -0.02 -0.01 0.02 27 6 -0.12 -0.03 0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.02 28 6 0.09 0.02 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.03 29 6 0.09 0.03 -0.05 0.01 -0.01 0.02 -0.00 -0.01 0.03 30 6 0.22 0.08 -0.12 0.07 0.02 -0.03 0.08 0.02 -0.03 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 32 1 -0.02 -0.03 -0.02 -0.04 0.13 0.08 0.00 -0.06 -0.08 33 1 -0.01 0.03 0.01 -0.03 0.02 -0.06 0.03 -0.06 0.02 34 1 0.01 -0.04 -0.02 0.04 0.14 0.10 -0.04 -0.04 -0.05 35 1 -0.03 0.01 -0.01 0.06 -0.10 -0.04 -0.02 0.07 0.05 36 1 -0.00 0.04 0.02 -0.01 -0.09 0.02 0.01 0.03 -0.04 37 1 -0.02 -0.03 -0.03 -0.01 0.07 0.11 0.03 -0.02 -0.05 38 1 -0.02 0.00 0.03 0.08 -0.01 -0.12 -0.03 0.01 0.04 39 1 -0.02 -0.00 -0.02 0.01 0.00 0.02 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.08 0.00 0.05 -0.05 -0.00 -0.03 41 1 0.02 0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.01 42 1 0.03 -0.03 -0.00 -0.36 0.35 -0.01 0.23 -0.23 0.02 43 1 -0.36 -0.14 0.30 0.25 0.09 -0.21 0.45 0.16 -0.37 44 1 -0.04 0.02 0.02 0.44 -0.22 -0.25 -0.30 0.14 0.17 45 1 -0.44 -0.09 0.08 -0.27 -0.03 0.01 -0.39 -0.04 -0.00 46 1 -0.35 -0.19 0.36 -0.12 -0.08 0.16 -0.16 -0.11 0.22 47 1 0.16 0.06 -0.10 -0.02 -0.01 0.00 -0.04 -0.02 0.01 48 1 0.21 0.05 -0.06 -0.11 -0.02 0.01 -0.19 -0.04 0.02 91 92 93 A A A Frequencies -- 1278.7426 1302.4035 1332.4563 Red. masses -- 1.9611 1.7356 4.7078 Frc consts -- 1.8894 1.7345 4.9246 IR Inten -- 26.5650 12.5586 5.3001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.02 0.00 -0.01 0.05 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 4 8 -0.03 -0.01 0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 5 7 0.00 0.07 -0.10 0.01 0.01 -0.01 -0.00 -0.01 0.01 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.01 -0.05 7 7 0.01 -0.06 0.06 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.03 0.02 -0.05 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 10 6 0.09 0.06 -0.06 0.05 0.01 0.07 -0.01 -0.00 -0.01 11 6 0.02 -0.09 0.03 0.01 -0.03 -0.01 0.04 0.01 0.01 12 6 0.01 -0.07 0.02 -0.00 -0.02 -0.01 0.00 0.01 0.00 13 6 -0.04 -0.01 0.00 -0.10 0.00 -0.11 0.00 0.00 0.00 14 6 0.01 0.04 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 15 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 -0.04 -0.01 0.01 16 6 -0.04 -0.02 0.05 0.04 0.03 -0.13 0.00 -0.00 0.00 17 6 0.00 0.00 -0.01 -0.05 -0.02 0.03 0.00 0.00 -0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.16 0.02 0.12 19 6 0.02 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 -0.00 21 6 -0.08 0.01 0.06 -0.01 0.00 0.01 0.00 -0.00 -0.00 22 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.10 23 6 0.01 0.01 -0.02 0.00 -0.01 0.07 -0.01 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.10 -0.12 0.32 25 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.15 -0.00 -0.05 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.11 28 6 0.01 -0.00 0.00 0.00 0.00 -0.00 0.07 0.07 -0.14 29 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.16 0.01 -0.08 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 -0.05 0.15 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 32 1 -0.13 0.31 0.12 -0.09 0.17 0.02 0.05 -0.04 -0.01 33 1 0.10 -0.39 -0.13 -0.00 -0.02 -0.04 0.01 -0.03 -0.01 34 1 -0.05 0.41 0.19 0.00 0.02 0.01 -0.01 -0.01 -0.01 35 1 0.06 -0.12 -0.07 0.01 -0.01 -0.01 0.03 0.01 0.04 36 1 -0.02 -0.08 0.08 -0.01 -0.00 0.03 -0.00 -0.01 -0.02 37 1 -0.04 0.08 0.13 -0.01 0.01 0.03 0.03 0.01 0.00 38 1 0.14 -0.01 -0.21 -0.01 -0.00 -0.06 -0.01 -0.00 0.01 39 1 -0.11 -0.01 -0.12 0.58 0.02 0.63 0.01 0.00 0.00 40 1 0.13 0.01 0.09 -0.24 0.00 -0.24 -0.00 -0.00 0.00 41 1 0.01 -0.00 0.02 0.19 0.03 -0.03 0.00 0.00 -0.00 42 1 0.18 -0.23 0.07 0.01 -0.01 0.01 0.00 0.00 -0.00 43 1 -0.04 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.10 44 1 -0.30 0.14 0.18 -0.02 0.01 0.02 -0.01 0.01 -0.00 45 1 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.42 -0.03 -0.07 46 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.22 0.21 -0.46 47 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.11 -0.07 0.12 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.35 0.08 -0.05 94 95 96 A A A Frequencies -- 1341.2312 1344.5497 1345.9846 Red. masses -- 4.1277 2.4705 1.6662 Frc consts -- 4.3749 2.6314 1.7785 IR Inten -- 59.6996 16.6644 12.4061 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 0.05 0.01 -0.00 0.03 -0.00 0.00 -0.00 3 9 -0.12 -0.02 -0.02 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.01 0.02 0.01 -0.02 -0.00 -0.00 0.00 5 7 0.00 0.04 -0.04 0.01 -0.10 0.09 -0.01 0.03 -0.02 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 7 7 -0.02 0.01 0.01 0.04 -0.03 -0.01 -0.01 0.01 -0.00 8 7 0.02 -0.00 -0.02 -0.06 0.01 0.06 0.02 -0.00 -0.02 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.07 0.01 0.03 -0.06 -0.02 0.06 0.01 0.00 -0.01 11 6 -0.01 0.08 0.02 0.01 -0.10 -0.05 -0.01 0.01 0.00 12 6 0.00 -0.01 0.02 -0.01 0.05 -0.04 0.00 -0.01 0.01 13 6 -0.04 0.03 -0.20 -0.01 -0.01 0.05 0.00 0.00 -0.00 14 6 -0.02 -0.03 0.02 0.03 0.04 -0.02 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 16 6 -0.14 -0.01 -0.09 0.00 0.02 -0.09 -0.00 -0.00 0.01 17 6 -0.06 -0.04 0.16 -0.07 -0.01 0.02 0.01 0.00 -0.00 18 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 19 6 0.07 -0.00 0.08 -0.02 -0.00 -0.02 0.00 0.00 0.00 20 6 0.06 -0.00 0.07 0.09 0.02 -0.01 -0.01 -0.00 0.00 21 6 -0.02 0.01 0.01 0.04 -0.01 -0.03 -0.01 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 23 6 0.30 0.07 -0.13 0.12 0.02 0.03 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.01 -0.03 0.04 0.02 0.07 -0.10 -0.00 -0.02 0.03 26 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.08 -0.00 -0.02 27 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.04 0.03 -0.07 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.02 30 6 -0.00 0.00 -0.01 0.02 -0.01 0.04 0.09 -0.05 0.16 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 32 1 0.12 -0.47 -0.18 -0.14 0.63 0.23 0.02 -0.04 -0.00 33 1 0.03 -0.09 -0.10 -0.01 0.04 0.06 -0.00 0.01 -0.01 34 1 0.03 -0.11 -0.02 -0.11 0.10 -0.06 0.03 -0.05 0.00 35 1 -0.04 0.06 0.05 0.03 -0.03 -0.06 -0.01 -0.00 -0.00 36 1 0.03 0.04 -0.12 -0.04 -0.02 0.15 0.00 0.00 -0.01 37 1 0.06 -0.05 -0.12 -0.09 0.05 0.14 0.00 -0.01 -0.01 38 1 -0.08 -0.00 0.14 0.07 0.01 -0.09 -0.00 -0.00 0.01 39 1 -0.37 -0.06 -0.11 -0.26 -0.03 -0.16 0.02 0.00 0.01 40 1 0.10 -0.00 0.10 0.06 0.00 0.05 -0.01 -0.00 -0.00 41 1 -0.34 -0.10 0.22 -0.25 -0.06 0.10 0.02 0.00 -0.01 42 1 -0.00 -0.00 0.01 -0.02 0.04 -0.03 0.01 -0.02 0.00 43 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.06 -0.02 0.06 44 1 0.07 -0.07 0.00 -0.22 0.20 0.02 0.07 -0.07 -0.00 45 1 -0.02 -0.00 -0.00 0.10 0.01 0.00 0.49 0.06 0.01 46 1 0.01 0.01 -0.02 -0.05 -0.04 0.07 -0.25 -0.18 0.37 47 1 -0.01 -0.01 0.01 0.04 0.04 -0.07 0.21 0.18 -0.36 48 1 0.02 0.00 0.00 -0.10 -0.01 -0.01 -0.47 -0.05 -0.05 97 98 99 A A A Frequencies -- 1347.4035 1363.9966 1381.3492 Red. masses -- 2.8282 3.6900 2.1866 Frc consts -- 3.0253 4.0449 2.4583 IR Inten -- 20.3928 20.9522 8.0466 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.02 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.00 0.01 0.00 5 7 -0.05 0.10 -0.04 0.03 0.03 -0.06 0.03 0.08 -0.07 6 7 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.06 0.01 0.04 7 7 -0.07 0.10 -0.03 0.02 -0.05 0.04 0.01 -0.04 0.04 8 7 0.10 -0.00 -0.11 -0.01 -0.01 0.03 -0.00 -0.03 0.03 9 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.07 -0.03 0.03 0.07 0.02 -0.11 -0.03 0.01 0.00 11 6 0.00 -0.06 -0.03 0.01 0.09 0.07 -0.05 0.00 -0.03 12 6 0.03 -0.02 0.03 -0.01 -0.03 0.03 0.02 -0.13 -0.03 13 6 -0.00 -0.02 0.09 -0.08 -0.04 0.18 0.01 -0.00 -0.01 14 6 0.02 0.03 -0.02 -0.04 -0.03 0.03 0.02 0.00 0.01 15 6 0.01 -0.00 0.01 -0.01 0.00 -0.03 0.03 -0.00 0.02 16 6 0.04 0.02 -0.07 0.11 0.04 -0.12 0.00 0.00 -0.01 17 6 -0.05 -0.00 -0.02 -0.13 -0.01 -0.08 0.00 -0.00 0.01 18 6 -0.00 -0.00 0.00 0.02 0.00 0.02 -0.15 -0.01 -0.10 19 6 -0.04 0.00 -0.04 -0.11 0.00 -0.12 -0.01 -0.00 0.01 20 6 0.07 0.02 -0.03 0.19 0.04 -0.06 0.00 0.00 -0.00 21 6 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.03 0.02 0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.04 23 6 0.05 -0.00 0.06 0.03 -0.02 0.16 0.01 0.00 -0.01 24 6 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.08 0.00 0.03 25 6 -0.02 -0.14 0.18 -0.00 0.03 -0.03 0.01 0.01 -0.02 26 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 27 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 0.02 -0.04 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.06 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.07 -0.02 0.02 30 6 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.08 0.45 0.19 0.04 -0.63 -0.32 0.22 -0.04 0.19 33 1 0.00 0.07 0.01 -0.01 0.00 -0.09 -0.20 0.67 0.29 34 1 0.07 -0.37 -0.09 0.02 0.11 0.10 0.12 0.16 0.13 35 1 0.02 -0.03 -0.05 -0.01 -0.02 0.05 -0.05 -0.00 -0.06 36 1 -0.03 -0.02 0.11 0.05 -0.03 -0.18 0.01 0.01 0.02 37 1 -0.07 0.03 0.10 0.10 -0.04 -0.17 -0.06 -0.03 -0.01 38 1 0.05 0.01 -0.05 -0.00 -0.01 -0.01 0.07 0.00 -0.13 39 1 -0.16 -0.01 -0.12 -0.04 0.00 0.01 -0.02 -0.01 -0.00 40 1 0.04 0.00 0.03 0.15 0.01 0.10 -0.01 -0.00 0.00 41 1 -0.16 -0.03 0.05 -0.26 -0.06 0.09 -0.04 -0.01 0.01 42 1 0.12 -0.12 0.01 -0.10 0.08 0.02 -0.08 0.08 0.01 43 1 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.06 -0.03 0.12 44 1 0.39 -0.35 -0.03 -0.06 0.06 -0.01 -0.04 0.03 0.00 45 1 -0.10 -0.01 -0.00 0.04 0.00 0.00 -0.13 -0.02 -0.00 46 1 0.05 0.03 -0.07 -0.01 -0.01 0.02 0.01 0.00 0.01 47 1 -0.04 -0.04 0.07 0.03 0.02 -0.04 -0.15 -0.11 0.20 48 1 0.09 0.01 0.01 -0.03 -0.00 -0.01 0.14 0.01 0.03 100 101 102 A A A Frequencies -- 1387.8583 1392.0384 1418.8815 Red. masses -- 2.1087 2.5917 1.6744 Frc consts -- 2.3930 2.9589 1.9861 IR Inten -- 16.2060 5.1734 17.6838 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 -0.01 2 9 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 5 7 0.02 0.03 -0.01 0.01 -0.14 0.15 0.01 -0.02 0.00 6 7 -0.08 -0.01 -0.05 0.03 0.00 0.02 -0.03 -0.00 -0.03 7 7 -0.00 -0.00 0.00 -0.01 0.09 -0.09 0.02 -0.01 -0.01 8 7 0.00 0.00 -0.01 0.00 0.11 -0.13 -0.01 0.03 -0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.01 0.02 0.03 0.01 -0.01 0.06 0.04 -0.02 11 6 0.02 0.01 0.01 0.01 0.02 0.03 -0.12 -0.00 -0.10 12 6 0.02 -0.11 -0.05 -0.01 -0.01 -0.08 -0.02 0.01 0.00 13 6 0.02 0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.01 15 6 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.04 -0.01 0.09 16 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.16 0.01 0.11 -0.06 -0.00 -0.04 0.04 0.00 0.02 19 6 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 20 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.02 0.00 0.00 21 6 -0.01 -0.00 0.02 0.02 -0.08 0.07 0.01 -0.04 0.03 22 6 -0.03 0.00 -0.04 0.01 0.00 0.02 -0.02 -0.00 -0.00 23 6 0.01 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.01 24 6 -0.07 -0.01 -0.02 0.03 0.00 0.01 -0.01 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.03 -0.03 0.07 -0.03 0.02 0.02 26 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 27 6 -0.04 -0.02 0.04 0.02 0.01 -0.01 -0.02 -0.01 0.01 28 6 -0.02 -0.03 0.06 0.01 0.01 -0.02 -0.01 -0.01 0.02 29 6 0.07 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 30 6 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.03 0.02 -0.03 -0.04 -0.19 -0.14 0.68 -0.10 0.55 33 1 -0.19 0.64 0.36 -0.03 -0.01 0.22 0.01 -0.08 -0.09 34 1 0.06 0.30 0.14 -0.11 0.73 0.19 -0.04 0.09 0.03 35 1 0.02 0.01 0.02 -0.01 -0.02 0.00 -0.08 0.13 -0.04 36 1 -0.01 -0.01 -0.00 0.02 -0.01 -0.07 -0.04 0.10 0.12 37 1 0.01 0.00 0.00 0.03 -0.01 -0.06 -0.12 -0.02 0.11 38 1 0.13 0.01 -0.22 0.12 0.01 -0.19 -0.10 -0.01 0.17 39 1 -0.03 -0.01 -0.02 0.02 -0.00 0.03 0.03 -0.01 0.03 40 1 -0.03 -0.00 -0.01 0.02 0.00 0.02 0.03 0.00 0.03 41 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 42 1 -0.01 -0.01 0.02 0.16 -0.22 0.09 -0.05 0.02 0.04 43 1 0.07 0.04 -0.13 -0.03 -0.02 0.06 0.04 0.02 -0.05 44 1 0.01 -0.01 0.00 0.11 -0.10 -0.00 0.05 -0.02 -0.04 45 1 0.11 0.02 -0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.01 46 1 0.00 0.01 -0.04 -0.00 -0.00 0.02 0.01 0.01 -0.03 47 1 0.15 0.11 -0.21 -0.06 -0.04 0.08 0.04 0.03 -0.06 48 1 -0.14 -0.01 -0.04 0.05 0.00 0.02 -0.05 -0.00 -0.01 103 104 105 A A A Frequencies -- 1425.4609 1430.6344 1458.6622 Red. masses -- 1.2534 3.5219 1.4009 Frc consts -- 1.5005 4.2470 1.7562 IR Inten -- 2.9112 29.2337 104.1878 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 0.00 0.00 -0.00 -0.07 -0.02 0.09 -0.03 0.01 0.01 6 7 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.12 0.13 -0.00 -0.01 0.02 -0.01 8 7 -0.00 0.00 -0.00 0.03 -0.13 0.11 0.00 -0.02 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 -0.02 -0.01 0.05 -0.02 -0.02 -0.03 0.13 -0.01 11 6 0.01 0.02 0.03 -0.05 0.02 -0.02 0.03 -0.03 -0.00 12 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.06 -0.03 13 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 14 6 -0.00 -0.09 -0.11 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 15 6 -0.01 -0.00 -0.01 0.02 -0.00 0.03 -0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.01 17 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 18 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 20 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.04 0.19 -0.16 0.00 0.02 -0.03 22 6 0.00 -0.00 0.00 -0.01 -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 -0.01 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 0.19 -0.14 -0.05 0.02 -0.02 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 -0.06 -0.08 -0.09 0.29 -0.17 0.18 -0.12 0.10 -0.06 33 1 -0.00 0.01 0.00 0.06 -0.22 0.16 -0.02 -0.00 0.15 34 1 0.01 -0.02 -0.00 0.06 0.25 0.10 0.07 0.26 0.13 35 1 0.13 0.48 0.32 -0.04 0.05 -0.02 0.09 0.00 0.08 36 1 -0.25 0.32 0.35 -0.00 0.03 0.01 -0.06 0.05 0.08 37 1 0.05 0.15 0.52 -0.04 -0.01 0.03 0.08 0.04 0.02 38 1 0.06 0.00 -0.10 0.17 0.00 -0.29 -0.46 -0.03 0.75 39 1 0.01 0.00 0.01 0.03 0.01 0.04 0.01 -0.02 0.02 40 1 0.00 -0.00 0.01 0.02 -0.00 0.03 0.02 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.02 42 1 -0.01 0.01 0.00 0.41 -0.23 -0.18 0.04 -0.01 -0.03 43 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.25 0.06 0.21 0.01 -0.02 0.01 45 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 47 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 48 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1469.4208 1488.9574 1506.2307 Red. masses -- 3.0953 3.5337 1.2346 Frc consts -- 3.9377 4.6158 1.6503 IR Inten -- 13.1033 21.2158 7.9604 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 -0.03 0.00 -0.05 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.01 -0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 -0.03 6 7 0.04 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.00 -0.01 -0.02 11 6 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.04 -0.03 -0.06 0.05 -0.05 13 6 0.00 0.00 0.00 0.01 0.03 -0.14 0.00 -0.00 0.03 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.04 0.00 -0.04 17 6 0.00 -0.00 0.00 -0.13 -0.02 0.01 0.03 0.00 0.00 18 6 -0.12 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.17 -0.03 0.02 0.03 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.16 0.02 0.05 -0.03 -0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.07 0.02 -0.18 0.02 -0.00 0.04 24 6 0.09 -0.03 0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 26 6 0.18 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.14 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.05 -0.04 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.04 -0.07 0.09 -0.02 0.02 -0.02 0.00 33 1 0.00 -0.01 0.01 0.00 -0.19 0.33 -0.00 -0.33 0.58 34 1 0.01 -0.01 0.00 0.40 -0.20 0.04 0.68 -0.10 0.18 35 1 0.00 0.00 0.01 -0.03 -0.01 -0.03 -0.02 0.06 0.01 36 1 -0.00 0.01 -0.00 0.03 -0.04 -0.04 0.01 -0.06 0.00 37 1 0.01 0.01 0.01 -0.04 -0.02 -0.02 -0.08 -0.03 0.01 38 1 0.01 0.00 -0.02 0.08 0.00 -0.15 -0.01 -0.00 -0.01 39 1 -0.00 0.00 -0.00 0.11 -0.02 0.25 -0.02 0.01 -0.05 40 1 -0.00 0.00 -0.00 0.09 -0.04 0.29 -0.01 0.01 -0.05 41 1 0.00 0.00 -0.00 -0.37 -0.11 0.24 0.08 0.02 -0.05 42 1 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.02 0.02 0.01 43 1 -0.10 -0.04 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 45 1 -0.51 -0.01 -0.14 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.15 -0.35 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.03 0.14 -0.33 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1510.4852 1518.2640 1529.2990 Red. masses -- 1.0444 1.0851 4.0981 Frc consts -- 1.4039 1.4737 5.6470 IR Inten -- 5.6874 5.7758 25.2191 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 -0.00 -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 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.28 -0.18 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.13 0.10 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.08 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.03 -0.01 11 6 -0.02 -0.01 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.07 0.05 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.15 0.03 0.13 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.14 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.03 0.05 0.09 0.08 -0.03 0.04 -0.05 0.05 -0.01 33 1 -0.00 -0.03 0.06 -0.01 0.02 0.01 -0.15 0.40 -0.15 34 1 0.07 -0.03 0.01 0.03 -0.05 -0.01 0.07 -0.34 -0.07 35 1 -0.02 -0.36 -0.17 0.55 -0.29 0.33 -0.15 0.09 -0.09 36 1 -0.03 0.59 -0.17 -0.21 -0.14 0.46 0.05 0.04 -0.12 37 1 0.61 0.24 0.06 0.21 -0.03 -0.41 -0.06 0.02 0.14 38 1 0.02 0.00 -0.04 0.03 0.00 -0.04 -0.15 -0.01 0.26 39 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.02 0.01 0.04 -0.20 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.03 0.01 0.02 -0.33 0.12 0.23 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1543.5711 1571.0955 1596.9182 Red. masses -- 3.3229 3.4279 4.6497 Frc consts -- 4.6647 4.9853 6.9862 IR Inten -- 9.9146 120.0989 84.6410 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.12 -0.15 0.02 6 7 -0.05 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.07 -0.04 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.15 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.20 0.03 0.02 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.02 -0.01 0.00 -0.00 0.00 -0.04 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.10 -0.04 0.13 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.16 0.00 0.00 -0.00 18 6 -0.09 -0.07 0.22 -0.00 -0.00 0.00 0.03 0.01 -0.03 19 6 0.00 0.00 0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.03 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.27 -0.05 22 6 0.07 0.05 -0.18 0.00 0.00 -0.00 -0.01 -0.01 0.02 23 6 -0.00 -0.00 0.00 0.22 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.06 -0.02 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.16 0.09 26 6 0.09 -0.00 0.04 0.00 -0.00 0.00 0.01 -0.00 0.01 27 6 0.07 0.07 -0.14 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 0.01 0.01 -0.02 29 6 0.10 -0.02 0.08 0.00 -0.00 0.00 0.02 0.00 0.00 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 31 6 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.04 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 0.01 33 1 0.01 -0.02 0.00 -0.01 0.05 -0.00 -0.04 0.14 -0.07 34 1 -0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.10 0.04 -0.04 35 1 0.06 -0.04 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.01 36 1 -0.04 0.05 0.06 0.01 -0.00 -0.01 0.01 -0.01 -0.01 37 1 0.07 0.02 -0.03 -0.01 -0.00 0.01 -0.01 0.00 0.01 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.48 0.03 0.41 -0.00 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.36 0.02 0.24 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.43 0.08 -0.04 -0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.01 0.00 0.43 -0.39 -0.05 43 1 -0.26 -0.07 0.04 -0.00 0.00 -0.00 0.04 0.01 -0.01 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.42 -0.16 -0.30 45 1 -0.32 -0.06 0.03 -0.00 -0.00 0.00 -0.05 -0.01 0.00 46 1 -0.28 -0.19 0.39 -0.00 -0.00 0.00 -0.03 -0.02 0.03 47 1 -0.23 -0.16 0.30 -0.00 -0.00 0.00 -0.03 -0.02 0.04 48 1 -0.38 -0.09 0.06 -0.00 -0.00 0.00 -0.06 -0.01 -0.00 115 116 117 A A A Frequencies -- 1597.8940 1612.4100 1651.6354 Red. masses -- 4.5907 8.4403 7.5054 Frc consts -- 6.9059 12.9288 12.0628 IR Inten -- 22.0790 26.7602 1.4094 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.11 -0.03 0.05 -0.34 -0.11 0.17 -0.10 -0.04 0.07 7 7 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 11 6 -0.04 -0.01 -0.01 -0.08 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.22 0.06 -0.05 0.48 0.14 -0.16 0.14 0.04 -0.06 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.18 -0.08 0.20 0.13 0.08 -0.23 0.01 0.04 -0.16 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 -0.03 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.06 0.04 -0.15 -0.08 -0.06 0.19 -0.01 -0.02 0.09 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.18 0.07 -0.10 -0.14 -0.00 -0.04 0.18 -0.11 0.34 25 6 -0.03 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.09 0.01 -0.04 0.12 -0.01 0.06 -0.19 0.04 -0.15 27 6 0.01 -0.03 0.08 -0.01 -0.02 0.06 -0.03 0.09 -0.23 28 6 -0.06 -0.06 0.12 0.01 0.06 -0.13 0.01 -0.10 0.23 29 6 -0.16 -0.02 -0.02 -0.03 0.02 -0.06 0.20 -0.03 0.13 30 6 0.14 0.05 -0.07 0.03 -0.06 0.15 -0.16 0.09 -0.28 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.11 0.00 -0.06 -0.29 0.00 -0.17 -0.09 -0.00 -0.06 33 1 -0.00 0.01 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.01 34 1 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.04 -0.02 0.02 0.08 -0.03 0.04 0.02 -0.00 0.01 36 1 -0.03 0.05 0.05 -0.06 0.08 0.10 -0.02 0.02 0.03 37 1 0.04 0.01 -0.01 0.08 0.02 -0.02 0.01 0.00 -0.00 38 1 -0.00 0.00 0.01 -0.01 -0.00 0.03 0.00 0.00 0.01 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.00 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 0.06 -0.06 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.27 -0.07 0.08 0.20 0.04 0.00 0.05 0.01 0.06 44 1 0.06 -0.02 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.38 0.06 -0.03 -0.31 -0.05 0.05 0.26 0.10 -0.15 46 1 0.22 0.12 -0.20 0.03 0.01 -0.01 -0.27 -0.08 0.10 47 1 0.22 0.15 -0.27 -0.18 -0.08 0.12 0.28 0.11 -0.15 48 1 0.39 0.06 0.01 -0.02 0.02 -0.06 -0.26 -0.09 0.12 118 119 120 A A A Frequencies -- 1680.9691 1704.0228 1714.8868 Red. masses -- 8.5737 6.0039 7.3614 Frc consts -- 14.2738 10.2715 12.7550 IR Inten -- 37.5932 42.6909 125.6377 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.08 -0.37 0.00 0.00 -0.00 -0.22 -0.03 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.07 0.23 -0.01 -0.00 0.00 0.35 0.06 0.01 17 6 0.07 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 -0.00 0.00 0.05 0.02 -0.03 0.00 0.00 -0.00 19 6 -0.04 0.04 -0.27 0.00 0.00 0.00 -0.31 -0.02 -0.17 20 6 0.16 0.07 -0.23 0.01 0.00 -0.00 -0.32 -0.06 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 -0.10 -0.10 0.45 -0.00 -0.00 0.00 0.24 0.03 0.05 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.08 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.11 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.11 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.32 -0.05 -0.10 0.00 -0.00 0.01 -0.21 0.01 -0.32 40 1 0.29 0.05 -0.02 -0.00 0.00 -0.00 0.21 -0.02 0.32 41 1 -0.28 -0.02 -0.13 -0.01 -0.00 0.00 0.29 0.08 -0.18 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.03 0.01 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.37 -0.01 -0.09 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.15 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.09 0.15 -0.31 0.00 0.00 -0.01 48 1 -0.00 0.00 -0.00 0.34 0.01 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2389.2269 3082.8560 3110.8643 Red. masses -- 12.6809 1.0361 1.0845 Frc consts -- 42.6496 5.8017 6.1838 IR Inten -- 55.7128 20.9464 3.4077 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.18 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.10 -0.04 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.69 0.24 -0.32 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.61 -0.38 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.28 -0.17 0.31 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.56 0.07 0.25 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.22 0.56 -0.20 -0.01 0.01 -0.01 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3123.4406 3164.4949 3195.1442 Red. masses -- 1.0625 1.1034 1.1028 Frc consts -- 6.1071 6.5102 6.6330 IR Inten -- 16.0525 24.2091 4.7491 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 -0.01 12 6 -0.06 -0.00 -0.04 -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 -0.07 0.05 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.05 -0.03 0.06 33 1 0.84 0.20 0.06 0.00 0.00 0.00 0.02 0.01 0.00 34 1 -0.17 -0.18 0.43 -0.00 -0.00 0.00 0.01 0.02 -0.04 35 1 0.00 0.00 -0.00 -0.05 -0.01 0.03 -0.54 -0.32 0.62 36 1 -0.00 -0.00 -0.00 0.63 0.10 0.27 -0.32 -0.04 -0.15 37 1 -0.00 0.00 -0.00 0.24 -0.63 0.22 0.11 -0.24 0.08 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3200.7772 3222.3304 3234.7089 Red. masses -- 1.1047 1.0887 1.0903 Frc consts -- 6.6683 6.6602 6.7216 IR Inten -- 0.5416 6.3585 1.7155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 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 0.03 -0.07 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.47 -0.11 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.29 -0.31 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.03 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 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 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.35 0.81 0.00 0.01 -0.03 46 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.38 0.04 -0.23 47 1 0.00 -0.00 0.00 -0.39 0.04 -0.24 0.03 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.34 0.82 130 131 132 A A A Frequencies -- 3241.7489 3249.1296 3251.5808 Red. masses -- 1.0962 1.0901 1.0956 Frc consts -- 6.7870 6.7803 6.8251 IR Inten -- 4.6735 0.8815 1.3309 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 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 -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 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 -0.04 28 6 -0.07 0.01 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.30 0.11 -0.33 0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.28 -0.10 0.83 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.18 0.42 0.00 -0.00 0.00 -0.00 0.02 -0.04 46 1 0.07 -0.01 0.04 -0.00 0.00 -0.00 0.76 -0.07 0.46 47 1 0.75 -0.08 0.45 -0.00 0.00 -0.00 -0.06 0.01 -0.04 48 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.17 0.41 133 134 135 A A A Frequencies -- 3263.8726 3265.2475 3293.7635 Red. masses -- 1.0940 1.0943 1.0976 Frc consts -- 6.8666 6.8742 7.0157 IR Inten -- 2.2423 0.6909 1.2109 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 0.05 0.02 -0.05 -0.02 -0.01 0.02 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 0.02 0.01 -0.03 0.05 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.01 0.00 -0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.07 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.53 -0.19 0.56 0.26 0.09 -0.28 -0.00 -0.00 0.00 40 1 -0.27 -0.10 0.31 -0.58 -0.21 0.65 -0.00 -0.00 0.00 41 1 0.14 -0.05 0.40 -0.05 0.02 -0.15 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.35 -0.35 0.78 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 0.02 -0.26 0.26 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 -- 3298.6441 3298.8168 3711.6332 Red. masses -- 1.0952 1.1003 1.0670 Frc consts -- 7.0213 7.0546 8.6604 IR Inten -- 2.9214 2.6117 271.9556 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.01 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 -0.01 -0.01 0.03 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 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 -0.01 0.06 -0.06 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.98 -0.11 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 0.14 0.14 -0.31 -0.00 0.00 0.00 43 1 0.63 -0.00 0.77 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 44 1 0.00 -0.01 0.01 0.06 -0.65 0.66 -0.00 0.00 -0.00 45 1 -0.00 -0.02 0.04 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 -- 6374.53827******************** X 0.99960 0.02737 -0.00778 Y -0.02093 0.89249 0.45059 Z 0.01928 -0.45025 0.89270 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01359 0.00303 0.00288 Rotational constants (GHZ): 0.28312 0.06312 0.06004 Zero-point vibrational energy 954532.4 (Joules/Mol) 228.13872 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.05 31.96 36.59 49.10 52.74 (Kelvin) 69.86 80.12 93.30 103.58 137.51 171.30 196.68 210.59 234.20 274.39 298.78 308.00 334.78 349.72 352.39 403.91 414.34 422.69 443.95 466.05 500.48 532.52 568.17 587.68 596.16 621.19 639.62 679.10 703.99 756.70 773.03 780.70 820.39 826.33 853.41 871.67 896.58 911.47 915.65 932.83 958.61 976.83 1004.43 1013.40 1042.04 1057.78 1073.94 1095.38 1127.90 1134.94 1139.04 1139.19 1226.25 1238.19 1240.01 1255.55 1266.46 1279.89 1327.52 1342.82 1351.29 1415.25 1422.18 1426.75 1441.19 1450.67 1467.92 1478.95 1507.74 1517.47 1526.98 1561.78 1579.47 1630.34 1647.35 1661.22 1669.43 1703.98 1713.02 1717.61 1756.23 1764.78 1790.62 1802.81 1807.58 1839.83 1873.87 1917.11 1929.73 1934.51 1936.57 1938.61 1962.49 1987.45 1996.82 2002.83 2041.45 2050.92 2058.36 2098.69 2114.17 2142.28 2167.13 2173.25 2184.44 2200.32 2220.85 2260.46 2297.61 2299.01 2319.90 2376.34 2418.54 2451.71 2467.34 3437.56 4435.54 4475.84 4493.93 4553.00 4597.10 4605.20 4636.21 4654.02 4664.15 4674.77 4678.30 4695.98 4697.96 4738.99 4746.01 4746.26 5340.21 Zero-point correction= 0.363562 (Hartree/Particle) Thermal correction to Energy= 0.389692 Thermal correction to Enthalpy= 0.390636 Thermal correction to Gibbs Free Energy= 0.303397 Sum of electronic and zero-point Energies= -1794.613415 Sum of electronic and thermal Energies= -1794.587285 Sum of electronic and thermal Enthalpies= -1794.586341 Sum of electronic and thermal Free Energies= -1794.673581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.535 100.079 183.611 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.947 Vibrational 242.758 94.117 102.549 Vibration 1 0.593 1.987 7.674 Vibration 2 0.593 1.985 6.426 Vibration 3 0.593 1.985 6.157 Vibration 4 0.594 1.983 5.574 Vibration 5 0.594 1.982 5.432 Vibration 6 0.595 1.978 4.875 Vibration 7 0.596 1.975 4.604 Vibration 8 0.597 1.971 4.304 Vibration 9 0.598 1.967 4.098 Vibration 10 0.603 1.952 3.543 Vibration 11 0.609 1.933 3.116 Vibration 12 0.614 1.917 2.850 Vibration 13 0.617 1.907 2.719 Vibration 14 0.623 1.888 2.517 Vibration 15 0.634 1.853 2.221 Vibration 16 0.641 1.829 2.064 Vibration 17 0.644 1.820 2.009 Vibration 18 0.653 1.791 1.858 Vibration 19 0.659 1.774 1.780 Vibration 20 0.660 1.771 1.767 Vibration 21 0.680 1.709 1.529 Vibration 22 0.685 1.696 1.486 Vibration 23 0.689 1.685 1.452 Vibration 24 0.698 1.657 1.370 Vibration 25 0.708 1.628 1.290 Vibration 26 0.725 1.580 1.176 Vibration 27 0.742 1.534 1.079 Vibration 28 0.762 1.481 0.982 Vibration 29 0.773 1.452 0.932 Vibration 30 0.778 1.439 0.911 Vibration 31 0.793 1.401 0.853 Vibration 32 0.804 1.373 0.812 Vibration 33 0.829 1.312 0.732 Vibration 34 0.845 1.274 0.685 Vibration 35 0.881 1.193 0.596 Vibration 36 0.892 1.168 0.571 Vibration 37 0.898 1.156 0.560 Vibration 38 0.926 1.096 0.504 Vibration 39 0.931 1.087 0.496 Vibration 40 0.951 1.046 0.462 Vibration 41 0.964 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.280046-139 -139.552771 -321.332129 Total V=0 0.472153D+28 27.674083 63.721931 Vib (Bot) 0.294243-155 -155.531294 -358.124039 Vib (Bot) 1 0.174894D+02 1.242774 2.861593 Vib (Bot) 2 0.932365D+01 0.969586 2.232555 Vib (Bot) 3 0.814415D+01 0.910846 2.097299 Vib (Bot) 4 0.606566D+01 0.782878 1.802644 Vib (Bot) 5 0.564577D+01 0.751723 1.730907 Vib (Bot) 6 0.425830D+01 0.629236 1.448870 Vib (Bot) 7 0.371007D+01 0.569382 1.311051 Vib (Bot) 8 0.318263D+01 0.502786 1.157708 Vib (Bot) 9 0.286416D+01 0.456998 1.052277 Vib (Bot) 10 0.214917D+01 0.332270 0.765081 Vib (Bot) 11 0.171681D+01 0.234722 0.540467 Vib (Bot) 12 0.148877D+01 0.172826 0.397948 Vib (Bot) 13 0.138677D+01 0.142005 0.326978 Vib (Bot) 14 0.124092D+01 0.093745 0.215855 Vib (Bot) 15 0.104917D+01 0.020844 0.047995 Vib (Bot) 16 0.957328D+00 -0.018939 -0.043610 Vib (Bot) 17 0.926280D+00 -0.033258 -0.076579 Vib (Bot) 18 0.845469D+00 -0.072902 -0.167864 Vib (Bot) 19 0.805551D+00 -0.093907 -0.216228 Vib (Bot) 20 0.798766D+00 -0.097580 -0.224687 Vib (Bot) 21 0.684591D+00 -0.164569 -0.378934 Vib (Bot) 22 0.664783D+00 -0.177320 -0.408295 Vib (Bot) 23 0.649580D+00 -0.187368 -0.431430 Vib (Bot) 24 0.613326D+00 -0.212309 -0.488859 Vib (Bot) 25 0.578967D+00 -0.237346 -0.546510 Vib (Bot) 26 0.531138D+00 -0.274793 -0.632734 Vib (Bot) 27 0.491853D+00 -0.308165 -0.709575 Vib (Bot) 28 0.453030D+00 -0.343873 -0.791798 Vib (Bot) 29 0.433641D+00 -0.362869 -0.835538 Vib (Bot) 30 0.425589D+00 -0.371009 -0.854280 Vib (Bot) 31 0.403012D+00 -0.394682 -0.908789 Vib (Bot) 32 0.387442D+00 -0.411793 -0.948188 Vib (Bot) 33 0.356757D+00 -0.447627 -1.030700 Vib (Bot) 34 0.339070D+00 -0.469711 -1.081548 Vib (Bot) 35 0.305236D+00 -0.515364 -1.186669 Vib (Bot) 36 0.295637D+00 -0.529241 -1.218622 Vib (Bot) 37 0.291261D+00 -0.535718 -1.233536 Vib (Bot) 38 0.269861D+00 -0.568859 -1.309847 Vib (Bot) 39 0.266828D+00 -0.573768 -1.321150 Vib (Bot) 40 0.253514D+00 -0.595998 -1.372336 Vib (Bot) 41 0.244986D+00 -0.610859 -1.406555 Vib (V=0) 0.496089D+12 11.695560 26.930021 Vib (V=0) 1 0.179965D+02 1.255188 2.890178 Vib (V=0) 2 0.983705D+01 0.992865 2.286156 Vib (V=0) 3 0.865948D+01 0.937492 2.158655 Vib (V=0) 4 0.658623D+01 0.818637 1.884982 Vib (V=0) 5 0.616787D+01 0.790135 1.819353 Vib (V=0) 6 0.478755D+01 0.680114 1.566020 Vib (V=0) 7 0.424361D+01 0.627736 1.445415 Vib (V=0) 8 0.372167D+01 0.570738 1.314172 Vib (V=0) 9 0.340748D+01 0.532433 1.225973 Vib (V=0) 10 0.270656D+01 0.432418 0.995680 Vib (V=0) 11 0.228814D+01 0.359482 0.827738 Vib (V=0) 12 0.207049D+01 0.316072 0.727783 Vib (V=0) 13 0.197416D+01 0.295381 0.680141 Vib (V=0) 14 0.183787D+01 0.264314 0.608606 Vib (V=0) 15 0.166222D+01 0.220688 0.508152 Vib (V=0) 16 0.158004D+01 0.198667 0.457447 Vib (V=0) 17 0.155261D+01 0.191063 0.439939 Vib (V=0) 18 0.148225D+01 0.170922 0.393562 Vib (V=0) 19 0.144811D+01 0.160802 0.370259 Vib (V=0) 20 0.144235D+01 0.159071 0.366275 Vib (V=0) 21 0.134774D+01 0.129606 0.298430 Vib (V=0) 22 0.133183D+01 0.124448 0.286552 Vib (V=0) 23 0.131973D+01 0.120484 0.277426 Vib (V=0) 24 0.129131D+01 0.111030 0.255656 Vib (V=0) 25 0.126499D+01 0.102085 0.235060 Vib (V=0) 26 0.122946D+01 0.089713 0.206573 Vib (V=0) 27 0.120137D+01 0.079677 0.183462 Vib (V=0) 28 0.117471D+01 0.069931 0.161023 Vib (V=0) 29 0.116185D+01 0.065150 0.150013 Vib (V=0) 30 0.115660D+01 0.063184 0.145487 Vib (V=0) 31 0.114220D+01 0.057742 0.132955 Vib (V=0) 32 0.113254D+01 0.054055 0.124466 Vib (V=0) 33 0.111423D+01 0.046974 0.108162 Vib (V=0) 34 0.110413D+01 0.043019 0.099054 Vib (V=0) 35 0.108581D+01 0.035752 0.082323 Vib (V=0) 36 0.108086D+01 0.033770 0.077759 Vib (V=0) 37 0.107865D+01 0.032880 0.075708 Vib (V=0) 38 0.106818D+01 0.028643 0.065953 Vib (V=0) 39 0.106674D+01 0.028060 0.064610 Vib (V=0) 40 0.106060D+01 0.025551 0.058832 Vib (V=0) 41 0.105679D+01 0.023990 0.055239 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.264960D+08 7.423180 17.092504 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000050 0.000000173 2 9 -0.000000327 0.000000209 -0.000000741 3 9 0.000000750 0.000000174 -0.000000332 4 8 0.000000104 -0.000000129 0.000000004 5 7 -0.000000395 0.000000996 -0.000000683 6 7 0.000000440 0.000000057 0.000000095 7 7 0.000000363 -0.000000407 -0.000000076 8 7 0.000000268 -0.000000083 -0.000000404 9 7 0.000000243 -0.000000354 0.000000670 10 6 0.000000109 -0.000000369 0.000000093 11 6 -0.000000255 0.000000214 0.000000392 12 6 0.000000515 -0.000000120 -0.000000325 13 6 0.000000080 0.000000366 -0.000000356 14 6 -0.000000462 -0.000000158 -0.000000237 15 6 -0.000000663 -0.000000070 0.000000285 16 6 0.000000236 0.000000011 0.000000578 17 6 0.000000089 -0.000000033 -0.000000635 18 6 0.000000017 -0.000000130 0.000000763 19 6 -0.000000225 0.000000066 -0.000000320 20 6 -0.000000026 -0.000000096 -0.000000284 21 6 -0.000000214 -0.000000112 -0.000000095 22 6 -0.000000617 0.000000184 -0.000000384 23 6 -0.000000491 0.000000299 -0.000001462 24 6 -0.000000255 -0.000000139 0.000000477 25 6 -0.000000011 -0.000000144 -0.000000022 26 6 -0.000000035 0.000000303 -0.000000459 27 6 0.000000432 -0.000000334 0.000000544 28 6 -0.000000693 -0.000000233 0.000000785 29 6 -0.000000326 -0.000000119 0.000000360 30 6 0.000000258 -0.000000275 0.000000568 31 6 0.000000207 -0.000000122 0.000000745 32 1 0.000000070 0.000000154 -0.000000218 33 1 -0.000000528 -0.000000058 -0.000000112 34 1 -0.000000159 0.000000065 -0.000000101 35 1 0.000000085 -0.000000118 0.000000046 36 1 0.000000545 0.000000080 0.000000100 37 1 -0.000000038 0.000000033 0.000000104 38 1 0.000000155 0.000000254 -0.000000265 39 1 0.000000343 0.000000044 -0.000000240 40 1 -0.000000172 0.000000186 -0.000000332 41 1 0.000000311 -0.000000007 -0.000000231 42 1 -0.000000062 0.000000324 -0.000000667 43 1 -0.000000211 0.000000021 0.000000458 44 1 0.000000220 0.000000335 -0.000000761 45 1 -0.000000242 -0.000000273 0.000001063 46 1 0.000000002 -0.000000082 0.000000195 47 1 0.000000266 -0.000000208 0.000000782 48 1 0.000000324 -0.000000251 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000375 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 0.00015 0.00033 0.00045 Eigenvalues --- 0.00072 0.00091 0.00112 0.00152 0.00198 Eigenvalues --- 0.00224 0.00262 0.00555 0.00735 0.00841 Eigenvalues --- 0.00911 0.01019 0.01184 0.01391 0.01458 Eigenvalues --- 0.01500 0.01632 0.01668 0.01983 0.02298 Eigenvalues --- 0.02418 0.02662 0.02769 0.02905 0.03258 Eigenvalues --- 0.03298 0.03456 0.03624 0.03882 0.04078 Eigenvalues --- 0.04606 0.04896 0.05129 0.05350 0.05657 Eigenvalues --- 0.05905 0.06057 0.06112 0.06381 0.06470 Eigenvalues --- 0.06555 0.07082 0.07352 0.07814 0.08173 Eigenvalues --- 0.08287 0.08504 0.08864 0.09126 0.09459 Eigenvalues --- 0.09526 0.09858 0.10950 0.11086 0.11118 Eigenvalues --- 0.11656 0.11852 0.12170 0.12625 0.13802 Eigenvalues --- 0.13847 0.15683 0.16085 0.16486 0.17493 Eigenvalues --- 0.18383 0.19323 0.19856 0.19934 0.20718 Eigenvalues --- 0.21071 0.21674 0.22133 0.22373 0.22721 Eigenvalues --- 0.25391 0.26233 0.26475 0.26846 0.27419 Eigenvalues --- 0.28274 0.29628 0.31054 0.31256 0.33162 Eigenvalues --- 0.35902 0.37393 0.39023 0.44514 0.44955 Eigenvalues --- 0.46213 0.48242 0.53657 0.58744 0.60384 Eigenvalues --- 0.62523 0.66340 0.67429 0.69382 0.70027 Eigenvalues --- 0.71041 0.72371 0.74833 0.77690 0.78786 Eigenvalues --- 0.80808 0.82426 0.83192 0.83764 0.87224 Eigenvalues --- 0.89543 0.91274 0.92805 0.94093 0.98134 Eigenvalues --- 0.98944 1.00909 1.01037 1.07149 1.08013 Eigenvalues --- 1.12668 1.14916 1.16655 1.16966 1.22252 Eigenvalues --- 1.27057 1.27823 1.31952 1.32848 1.33101 Eigenvalues --- 1.33602 1.38949 2.75647 Angle between quadratic step and forces= 88.11 degrees. Linear search not attempted -- first point. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.39620 -0.00000 0.00000 -0.00000 0.00000 1.39620 Y1 -3.26938 0.00000 0.00000 -0.00018 -0.00019 -3.26957 Z1 4.90227 0.00000 0.00000 -0.00002 -0.00003 4.90224 X2 -6.70548 -0.00000 0.00000 0.00001 0.00001 -6.70547 Y2 -1.75334 0.00000 0.00000 -0.00001 -0.00002 -1.75336 Z2 3.37373 -0.00000 0.00000 0.00001 0.00001 3.37374 X3 -13.22010 0.00000 0.00000 -0.00003 -0.00003 -13.22012 Y3 -1.77004 0.00000 0.00000 0.00014 0.00014 -1.76989 Z3 -2.59749 -0.00000 0.00000 0.00006 0.00006 -2.59744 X4 -1.53947 0.00000 0.00000 0.00001 0.00001 -1.53945 Y4 0.40538 -0.00000 0.00000 -0.00008 -0.00007 0.40531 Z4 -2.42721 0.00000 0.00000 -0.00001 -0.00001 -2.42722 X5 -3.93612 -0.00000 0.00000 0.00009 0.00009 -3.93603 Y5 3.79850 0.00000 0.00000 -0.00002 -0.00003 3.79847 Z5 1.32203 -0.00000 0.00000 -0.00003 -0.00002 1.32201 X6 2.92071 0.00000 0.00000 -0.00003 -0.00002 2.92068 Y6 -2.02561 0.00000 0.00000 -0.00005 -0.00005 -2.02566 Z6 0.48070 0.00000 0.00000 0.00001 0.00000 0.48071 X7 -3.43577 0.00000 0.00000 0.00016 0.00016 -3.43561 Y7 5.14152 -0.00000 0.00000 -0.00003 -0.00002 5.14150 Z7 -0.79417 -0.00000 0.00000 -0.00001 0.00000 -0.79416 X8 -6.84325 0.00000 0.00000 0.00015 0.00015 -6.84310 Y8 6.74102 -0.00000 0.00000 0.00003 0.00003 6.74105 Z8 1.21201 -0.00000 0.00000 -0.00008 -0.00005 1.21196 X9 16.24400 0.00000 0.00000 -0.00013 -0.00013 16.24387 Y9 1.96181 -0.00000 0.00000 0.00022 0.00024 1.96205 Z9 -3.14734 0.00000 0.00000 -0.00002 -0.00002 -3.14736 X10 -2.84762 0.00000 0.00000 0.00001 0.00001 -2.84761 Y10 -0.44165 -0.00000 0.00000 -0.00006 -0.00005 -0.44170 Z10 -0.28206 0.00000 0.00000 -0.00001 -0.00001 -0.28207 X11 -1.66957 -0.00000 0.00000 -0.00002 -0.00002 -1.66959 Y11 -3.02478 0.00000 0.00000 -0.00007 -0.00007 -3.02485 Z11 0.50708 0.00000 0.00000 -0.00000 -0.00001 0.50706 X12 -2.52268 0.00000 0.00000 0.00004 0.00004 -2.52264 Y12 1.52023 -0.00000 0.00000 -0.00005 -0.00006 1.52017 Z12 1.86517 -0.00000 0.00000 -0.00001 -0.00001 1.86516 X13 -5.66249 0.00000 0.00000 0.00000 0.00000 -5.66248 Y13 -0.81503 0.00000 0.00000 -0.00001 -0.00001 -0.81504 Z13 -0.88244 -0.00000 0.00000 0.00001 0.00001 -0.88243 X14 -1.52782 -0.00000 0.00000 -0.00004 -0.00004 -1.52786 Y14 -4.84239 -0.00000 0.00000 -0.00007 -0.00007 -4.84246 Z14 -1.74157 -0.00000 0.00000 -0.00000 -0.00002 -1.74159 X15 0.90405 -0.00000 0.00000 -0.00002 -0.00002 0.90403 Y15 -2.71203 -0.00000 0.00000 -0.00009 -0.00010 -2.71212 Z15 1.68306 0.00000 0.00000 -0.00000 -0.00001 1.68305 X16 -7.45017 0.00000 0.00000 0.00000 0.00000 -7.45017 Y16 -1.44775 0.00000 0.00000 0.00001 0.00001 -1.44774 Z16 0.94294 0.00000 0.00000 0.00002 0.00002 0.94296 X17 -6.55643 0.00000 0.00000 -0.00001 -0.00001 -6.55643 Y17 -0.52493 -0.00000 0.00000 0.00001 0.00002 -0.52491 Z17 -3.34455 -0.00000 0.00000 0.00001 0.00001 -3.34454 X18 4.99398 0.00000 0.00000 -0.00002 -0.00002 4.99396 Y18 -1.88530 -0.00000 0.00000 -0.00007 -0.00007 -1.88537 Z18 2.05007 0.00000 0.00000 0.00001 0.00000 2.05007 X19 -9.99261 -0.00000 0.00000 -0.00001 -0.00001 -9.99262 Y19 -1.77790 0.00000 0.00000 0.00007 0.00006 -1.77783 Z19 0.43117 -0.00000 0.00000 0.00003 0.00003 0.43120 X20 -9.09093 -0.00000 0.00000 -0.00002 -0.00002 -9.09095 Y20 -0.84048 -0.00000 0.00000 0.00006 0.00007 -0.84041 Z20 -3.95819 -0.00000 0.00000 0.00003 0.00003 -3.95816 X21 -5.98365 -0.00000 0.00000 0.00009 0.00009 -5.98356 Y21 4.76559 -0.00000 0.00000 0.00001 0.00000 4.76559 Z21 2.46866 -0.00000 0.00000 -0.00007 -0.00005 2.46861 X22 4.52341 -0.00000 0.00000 -0.00001 -0.00001 4.52340 Y22 -2.48690 0.00000 0.00000 -0.00014 -0.00015 -2.48705 Z22 4.51852 -0.00000 0.00000 -0.00001 -0.00002 4.51850 X23 -10.77210 -0.00000 0.00000 -0.00002 -0.00002 -10.77212 Y23 -1.46082 0.00000 0.00000 0.00009 0.00009 -1.46072 Z23 -2.04981 -0.00000 0.00000 0.00003 0.00003 -2.04977 X24 7.43581 -0.00000 0.00000 -0.00004 -0.00004 7.43577 Y24 -1.09040 -0.00000 0.00000 -0.00001 -0.00001 -1.09041 Z24 0.96388 0.00000 0.00000 0.00002 0.00001 0.96389 X25 -5.22880 -0.00000 0.00000 0.00019 0.00019 -5.22860 Y25 6.88214 -0.00000 0.00000 0.00001 0.00001 6.88216 Z25 -0.76829 -0.00000 0.00000 -0.00004 -0.00002 -0.76831 X26 9.69942 -0.00000 0.00000 -0.00005 -0.00005 9.69937 Y26 -1.32025 0.00000 0.00000 0.00017 0.00016 -1.32009 Z26 2.31098 -0.00000 0.00000 0.00007 0.00006 2.31104 X27 7.49187 0.00000 0.00000 -0.00004 -0.00004 7.49183 Y27 -0.07431 -0.00000 0.00000 -0.00012 -0.00011 -0.07442 Z27 -1.47695 0.00000 0.00000 -0.00003 -0.00003 -1.47698 X28 11.96663 -0.00000 0.00000 -0.00007 -0.00007 11.96656 Y28 -0.53524 -0.00000 0.00000 0.00022 0.00022 -0.53502 Z28 1.26281 0.00000 0.00000 0.00007 0.00006 1.26287 X29 9.75146 -0.00000 0.00000 -0.00006 -0.00006 9.75140 Y29 0.71313 -0.00000 0.00000 -0.00006 -0.00005 0.71308 Z29 -2.54188 0.00000 0.00000 -0.00003 -0.00003 -2.54191 X30 12.00177 0.00000 0.00000 -0.00007 -0.00007 12.00169 Y30 0.49036 -0.00000 0.00000 0.00011 0.00011 0.49048 Z30 -1.17363 0.00000 0.00000 0.00002 0.00001 -1.17362 X31 14.34846 0.00000 0.00000 -0.00010 -0.00010 14.34836 Y31 1.30438 -0.00000 0.00000 0.00017 0.00018 1.30456 Z31 -2.26740 0.00000 0.00000 0.00001 0.00001 -2.26739 X32 -2.92169 0.00000 0.00000 -0.00003 -0.00003 -2.92172 Y32 -3.82124 0.00000 0.00000 -0.00005 -0.00006 -3.82130 Z32 1.94790 -0.00000 0.00000 -0.00000 -0.00001 1.94789 X33 -0.52159 -0.00000 0.00000 0.00005 0.00005 -0.52154 Y33 2.00052 -0.00000 0.00000 -0.00009 -0.00010 2.00042 Z33 2.01693 -0.00000 0.00000 -0.00001 0.00000 2.01693 X34 -3.18794 -0.00000 0.00000 0.00002 0.00002 -3.18792 Y34 0.78467 0.00000 0.00000 -0.00003 -0.00004 0.78462 Z34 3.66919 -0.00000 0.00000 -0.00001 -0.00001 3.66918 X35 -0.25707 0.00000 0.00000 -0.00001 -0.00001 -0.25707 Y35 -4.08433 -0.00000 0.00000 -0.00010 -0.00009 -4.08442 Z35 -3.17532 0.00000 0.00000 0.00001 -0.00000 -3.17533 X36 -3.39807 0.00000 0.00000 -0.00004 -0.00004 -3.39811 Y36 -5.11126 0.00000 0.00000 -0.00003 -0.00002 -5.11128 Z36 -2.57441 0.00000 0.00000 -0.00002 -0.00004 -2.57444 X37 -0.81476 -0.00000 0.00000 -0.00009 -0.00009 -0.81485 Y37 -6.67872 0.00000 0.00000 -0.00009 -0.00008 -6.67880 Z37 -1.12288 0.00000 0.00000 0.00001 -0.00001 -1.12289 X38 -1.84809 0.00000 0.00000 0.00007 0.00007 -1.84802 Y38 2.20920 0.00000 0.00000 -0.00007 -0.00006 2.20913 Z38 -2.58953 -0.00000 0.00000 -0.00001 0.00000 -2.58953 X39 -5.19609 0.00000 0.00000 -0.00000 -0.00001 -5.19609 Y39 -0.05274 0.00000 0.00000 -0.00001 0.00000 -0.05273 Z39 -4.79931 -0.00000 0.00000 0.00001 0.00001 -4.79930 X40 -11.31379 -0.00000 0.00000 -0.00001 -0.00001 -11.31380 Y40 -2.26102 0.00000 0.00000 0.00009 0.00008 -2.26093 Z40 1.91586 -0.00000 0.00000 0.00003 0.00003 1.91589 X41 -9.76613 0.00000 0.00000 -0.00002 -0.00002 -9.76616 Y41 -0.61112 -0.00000 0.00000 0.00007 0.00009 -0.61103 Z41 -5.87667 -0.00000 0.00000 0.00003 0.00003 -5.87664 X42 -6.75751 -0.00000 0.00000 0.00004 0.00004 -6.75747 Y42 3.97809 0.00000 0.00000 0.00002 0.00001 3.97810 Z42 4.18633 -0.00000 0.00000 -0.00009 -0.00007 4.18625 X43 5.81145 -0.00000 0.00000 -0.00001 -0.00001 5.81144 Y43 -2.49101 0.00000 0.00000 -0.00018 -0.00020 -2.49121 Z43 6.10085 0.00000 0.00000 -0.00001 -0.00002 6.10083 X44 -5.36141 0.00000 0.00000 0.00025 0.00025 -5.36116 Y44 8.30357 0.00000 0.00000 0.00002 0.00002 8.30359 Z44 -2.22713 -0.00000 0.00000 -0.00004 -0.00001 -2.22714 X45 9.70697 -0.00000 0.00000 -0.00004 -0.00004 9.70693 Y45 -2.14345 -0.00000 0.00000 0.00027 0.00026 -2.14319 Z45 4.18863 0.00000 0.00000 0.00011 0.00010 4.18873 X46 5.73499 0.00000 0.00000 -0.00003 -0.00003 5.73495 Y46 0.08537 -0.00000 0.00000 -0.00024 -0.00023 0.08513 Z46 -2.51780 0.00000 0.00000 -0.00006 -0.00007 -2.51787 X47 13.71595 0.00000 0.00000 -0.00008 -0.00008 13.71587 Y47 -0.72104 -0.00000 0.00000 0.00036 0.00035 -0.72069 Z47 2.31302 0.00000 0.00000 0.00011 0.00011 2.31313 X48 9.78606 0.00000 0.00000 -0.00006 -0.00007 9.78599 Y48 1.50411 -0.00000 0.00000 -0.00015 -0.00014 1.50397 Z48 -4.43167 0.00000 0.00000 -0.00007 -0.00006 -4.43174 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.975507D-11 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 0.233149D+01 0.592604D+01 0.197672D+02 x -0.160115D+01 -0.406972D+01 -0.135751D+02 y -0.997482D+00 -0.253535D+01 -0.845700D+01 z 0.137010D+01 0.348244D+01 0.116162D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.272027D+03 0.403102D+02 0.448512D+02 aniso 0.201442D+03 0.298507D+02 0.332133D+02 xx 0.385803D+03 0.571701D+02 0.636103D+02 yx 0.246109D+02 0.364696D+01 0.405779D+01 yy 0.179107D+03 0.265410D+02 0.295308D+02 zx -0.172432D+02 -0.255518D+01 -0.284302D+01 zy -0.402034D+02 -0.595752D+01 -0.662864D+01 zz 0.251170D+03 0.372196D+02 0.414124D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.95312101 -1.05349537 3.32071920 9 -2.07216364 1.13311370 7.33770656 9 -10.74919815 -0.23072092 8.30978081 8 -2.82406279 -0.39489757 -0.54255520 7 -2.56190909 4.65460388 1.85490974 7 2.75807182 -2.12693236 -0.85669530 7 -3.91203691 4.84481673 -0.30687430 7 -5.22555468 7.74881335 2.52782988 7 8.89405813 -2.61704301 -13.84445155 6 -2.11367725 0.01558231 1.97880200 6 -0.26560143 -2.15013839 2.73865891 6 -0.77372610 2.60979424 2.17812100 6 -4.43557452 -0.05069378 3.71885044 6 -1.37385329 -4.74647335 2.09752429 6 2.29323107 -1.84659645 1.52848262 6 -4.32153177 0.50132135 6.28992766 6 -6.80850578 -0.68196549 2.76178927 6 5.26725539 -1.71505652 -1.41830850 6 -6.39908209 0.46079598 7.87645759 6 -8.95313126 -0.75463041 4.27676385 6 -3.39272199 6.37967836 3.52112573 6 6.74301902 -1.10413072 0.61282273 6 -8.70950815 -0.17586493 6.81817126 6 6.09066396 -1.92840147 -4.07362375 6 -5.47677616 6.72765862 0.19500316 6 8.64950438 -1.97432653 -4.73819678 6 4.26578801 -2.08408687 -5.98118948 6 9.37811182 -2.14782737 -7.24701506 6 4.97707956 -2.26120391 -8.49566255 6 7.53977969 -2.28935622 -9.14170780 6 8.28757391 -2.47142291 -11.74431751 1 -0.00888610 -2.00662808 4.78600840 1 0.64826556 2.72930877 0.68756991 1 0.13368250 2.85396480 4.00982073 1 -1.60550582 -4.92437826 0.05796246 1 -3.21072006 -4.99454430 3.00753636 1 -0.10789042 -6.23835431 2.75704160 1 -3.48629853 1.18862879 -1.19772098 1 -6.93871015 -1.13835349 0.77066450 1 -6.21876886 0.91306997 9.86295230 1 -10.78772246 -1.24754894 3.51493670 1 -2.61135014 6.56105767 5.39887238 1 8.73585482 -0.66917212 0.65987908 1 -6.83490582 7.38561186 -1.17933732 1 10.09663633 -1.90070123 -3.28779092 1 2.28644866 -2.06299473 -5.45462028 1 11.36340173 -2.18663005 -7.75171689 1 3.55720001 -2.37633248 -9.96837145 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.233149D+01 0.592604D+01 0.197672D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.233149D+01 0.592604D+01 0.197672D+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 0.272027D+03 0.403102D+02 0.448512D+02 aniso 0.201442D+03 0.298507D+02 0.332133D+02 xx 0.302395D+03 0.448104D+02 0.498583D+02 yx -0.138048D+02 -0.204566D+01 -0.227610D+01 yy 0.163614D+03 0.242451D+02 0.269763D+02 zx -0.577784D+02 -0.856188D+01 -0.952637D+01 zy 0.247811D+02 0.367218D+01 0.408585D+01 zz 0.350072D+03 0.518753D+02 0.577190D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RwB97XD\6-31G(d,p)\C22H17F2N5O 1S1\JACOL\25-Jul-2023\0\\# wB97XD/6-31g(d,p) nosymm p freq int=ultrafi ne\\gaussian input\\0,1\S,0.738837,-1.730081,2.594168\F,-3.548389,-0.9 27829,1.785299\F,-6.995774,-0.936663,-1.374533\O,-0.81465,0.214517,-1. 284425\N,-2.082905,2.01008,0.699587\N,1.545573,-1.071908,0.254378\N,-1 .818132,2.720775,-0.420256\N,-3.621293,3.567196,0.641366\N,8.595955,1. 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 5 hours 26 minutes 21.1 seconds. Elapsed time: 0 days 1 hours 21 minutes 45.6 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 05:55:30 2023.