Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12447.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= 12449. 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 27-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- # apf/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=PFD -------------------------------------------------------------------- 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=-43,75=-5,124=11,140=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 0.73231 -1.69565 2.61964 F -3.55244 -0.92575 1.78024 F -6.96823 -0.87436 -1.42731 O -0.77114 0.22916 -1.24231 N -2.07803 1.98085 0.73625 N 1.5402 -1.09435 0.26281 N -1.80361 2.68236 -0.38409 N -3.65514 3.49551 0.61996 N 8.56494 1.02572 -1.70638 C -1.48856 -0.23653 -0.12714 C -0.88387 -1.612 0.28175 C -1.33126 0.7816 1.03005 C -2.97127 -0.41947 -0.46491 C -0.80383 -2.55454 -0.92021 C 0.47272 -1.44793 0.90454 C -3.93178 -0.7519 0.48957 C -3.42502 -0.25052 -1.77384 C 2.63344 -0.99174 1.08952 C -5.27701 -0.90969 0.1986 C -4.76471 -0.40055 -2.11794 C -3.19145 2.4684 1.30821 C 2.38247 -1.27862 2.40863 C -5.67295 -0.72725 -1.1203 C 3.91679 -0.5778 0.51016 C -2.77723 3.57955 -0.40519 C 5.11695 -0.66084 1.23032 C 3.9441 -0.08038 -0.80102 C 6.31314 -0.24847 0.66505 C 5.13622 0.33321 -1.37539 C 6.32939 0.25381 -0.64415 C 7.56197 0.67934 -1.23077 H -1.55605 -2.03388 1.03748 H -0.27251 1.03473 1.1263 H -1.69392 0.38281 1.97647 H -0.11731 -2.14603 -1.66297 H -1.78923 -2.67686 -1.3778 H -0.43952 -3.53678 -0.60783 H -0.94919 1.18668 -1.31125 H -2.68931 -0.00133 -2.53076 H -5.99051 -1.16322 0.97391 H -5.10998 -0.26765 -3.13743 H -3.61404 2.04932 2.2105 H 3.06239 -1.25569 3.24865 H -2.84516 4.32207 -1.1878 H 5.12169 -1.06516 2.2382 H 3.0118 -0.02457 -1.35364 H 7.24093 -0.31651 1.22425 H 5.15437 0.72082 -2.38917 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 0.732313 -1.695649 2.619644 2 9 0 -3.552444 -0.925749 1.780235 3 9 0 -6.968229 -0.874356 -1.427305 4 8 0 -0.771142 0.229164 -1.242308 5 7 0 -2.078035 1.980854 0.736250 6 7 0 1.540198 -1.094353 0.262811 7 7 0 -1.803613 2.682364 -0.384085 8 7 0 -3.655136 3.495512 0.619963 9 7 0 8.564936 1.025719 -1.706378 10 6 0 -1.488560 -0.236530 -0.127140 11 6 0 -0.883874 -1.612002 0.281749 12 6 0 -1.331258 0.781597 1.030045 13 6 0 -2.971274 -0.419467 -0.464914 14 6 0 -0.803834 -2.554539 -0.920212 15 6 0 0.472716 -1.447930 0.904536 16 6 0 -3.931781 -0.751897 0.489568 17 6 0 -3.425021 -0.250520 -1.773841 18 6 0 2.633441 -0.991736 1.089515 19 6 0 -5.277009 -0.909690 0.198604 20 6 0 -4.764705 -0.400554 -2.117939 21 6 0 -3.191452 2.468399 1.308212 22 6 0 2.382469 -1.278620 2.408633 23 6 0 -5.672950 -0.727251 -1.120304 24 6 0 3.916785 -0.577798 0.510157 25 6 0 -2.777231 3.579548 -0.405191 26 6 0 5.116951 -0.660842 1.230317 27 6 0 3.944103 -0.080379 -0.801023 28 6 0 6.313142 -0.248467 0.665051 29 6 0 5.136223 0.333208 -1.375387 30 6 0 6.329393 0.253812 -0.644153 31 6 0 7.561967 0.679343 -1.230768 32 1 0 -1.556051 -2.033879 1.037485 33 1 0 -0.272512 1.034727 1.126299 34 1 0 -1.693920 0.382812 1.976470 35 1 0 -0.117311 -2.146028 -1.662969 36 1 0 -1.789225 -2.676856 -1.377801 37 1 0 -0.439524 -3.536778 -0.607833 38 1 0 -0.949192 1.186682 -1.311253 39 1 0 -2.689306 -0.001327 -2.530758 40 1 0 -5.990507 -1.163219 0.973910 41 1 0 -5.109978 -0.267650 -3.137435 42 1 0 -3.614041 2.049319 2.210505 43 1 0 3.062389 -1.255690 3.248654 44 1 0 -2.845161 4.322070 -1.187802 45 1 0 5.121690 -1.065163 2.238197 46 1 0 3.011796 -0.024569 -1.353641 47 1 0 7.240928 -0.316510 1.224251 48 1 0 5.154369 0.720819 -2.389170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433565 0.000000 3 F 8.737887 4.685994 0.000000 4 O 4.569459 4.266759 6.297290 0.000000 5 N 4.996189 3.422299 6.061946 2.948064 0.000000 6 N 2.562986 5.316578 8.677455 3.059309 4.772070 7 N 5.883902 4.556443 6.357029 2.796557 1.350027 8 N 7.084955 4.572125 5.853515 4.738618 2.189740 9 N 9.352555 12.759138 15.651434 9.381482 10.961366 10 C 3.821796 2.893565 5.667806 1.405404 2.451472 11 C 2.843380 3.136506 6.362732 2.392770 3.813293 12 C 3.594704 2.900256 6.368374 2.404683 1.442986 13 C 4.985950 2.373768 4.136275 2.421909 2.828818 14 C 3.953229 4.183327 6.409362 2.802466 4.993720 15 C 1.752242 4.152281 7.818832 2.994790 4.276822 16 C 5.213604 1.356445 3.592967 3.735173 3.311367 17 C 6.218885 3.619893 3.614358 2.748763 3.618557 18 C 2.539897 6.224678 9.926743 4.303392 5.582033 19 C 6.526187 2.340072 2.346285 4.865804 4.344852 20 C 7.371511 4.115965 2.357325 4.136644 4.586469 21 C 5.869845 3.445774 5.737692 4.168600 1.343331 22 C 1.715067 5.978511 10.115009 5.054507 5.772099 23 C 7.480134 3.598482 1.339267 4.995732 4.868679 24 C 3.979999 7.584428 11.060074 5.069416 6.521939 25 C 7.020985 5.067025 6.200520 3.993774 2.085086 26 C 4.714457 8.690857 12.375788 6.447916 7.680526 27 C 4.962424 7.973441 10.959088 4.745955 6.548132 28 C 6.087727 9.951489 13.459736 7.352090 8.682557 29 C 6.282592 9.329301 12.164648 5.909780 7.695406 30 C 6.766097 10.243033 13.368352 7.125728 8.693275 31 C 8.192096 11.626375 14.614349 8.345268 9.924350 32 H 2.802541 2.401086 6.058990 3.306796 4.059716 33 H 3.270276 3.876732 7.416072 2.551051 2.075381 34 H 3.258877 2.281436 6.401913 3.351963 2.058987 35 H 4.389246 5.014466 6.971927 2.499197 5.160605 36 H 4.827058 4.018521 5.483935 3.082175 5.123171 37 H 3.896096 4.712814 7.098170 3.833386 5.910629 38 H 5.156282 4.560327 6.363187 0.976369 2.469264 39 H 6.411306 4.492686 4.504328 2.322193 3.869888 40 H 6.941774 2.578896 2.608681 5.838846 5.024850 41 H 8.325593 5.200239 2.597255 4.760654 5.408686 42 H 5.751780 3.006652 5.747357 4.828763 2.130124 43 H 2.453257 6.783888 11.073541 6.088472 6.573534 44 H 7.969185 6.070346 6.637763 4.588726 3.125980 45 H 4.450803 8.687334 12.634811 6.965247 7.960534 46 H 4.876017 7.329567 10.016410 3.793072 5.856257 47 H 6.797883 10.824840 14.465203 8.400889 9.610364 48 H 7.105077 9.793044 12.264875 6.055468 7.978948 6 7 8 9 10 6 N 0.000000 7 N 5.085581 0.000000 8 N 6.941607 2.257755 0.000000 9 N 7.597325 10.582993 12.682346 0.000000 10 C 3.171955 2.947070 4.379538 10.254757 0.000000 11 C 2.478799 4.441940 5.820737 10.009507 1.557164 12 C 3.514697 2.415740 3.596375 10.270456 1.549324 13 C 4.619354 3.315316 4.119671 11.692474 1.531665 14 C 3.004359 5.358371 6.863321 10.060326 2.543812 15 C 1.294738 4.888921 6.446531 8.855497 2.525559 16 C 5.487372 4.133584 4.258406 12.812105 2.572015 17 C 5.432624 3.627974 4.451517 12.057877 2.541988 18 C 1.374464 5.946256 7.739643 6.860742 4.363654 19 C 6.820010 5.030592 4.713154 14.105822 3.861554 20 C 6.775037 4.612884 4.889436 13.412046 3.837097 21 C 6.014530 2.199033 1.320474 12.222182 3.503815 22 C 2.312559 6.404057 7.902174 7.776001 4.743518 23 C 7.353725 5.209536 4.993178 14.357360 4.328545 24 C 2.444622 6.644643 8.598715 5.393478 5.453473 25 C 6.397794 1.324129 1.352302 11.698713 4.037380 26 C 3.730571 7.853504 9.726115 4.832936 6.756886 27 C 2.817560 6.390839 8.517901 4.836860 5.476525 28 C 4.863981 8.693225 10.648285 3.509673 7.841828 29 C 4.201550 7.393412 9.553511 3.513574 6.765388 30 C 5.057324 8.491836 10.573430 2.592646 7.850358 31 C 6.452788 9.614731 11.712362 1.162810 9.163452 32 H 3.327099 4.932048 5.929135 10.923566 2.142748 33 H 2.926519 2.709287 4.213548 9.280336 2.160087 34 H 3.946918 3.297301 3.921145 10.918829 2.202483 35 H 2.749906 5.271862 7.039528 9.243553 2.808074 36 H 4.034970 5.450589 6.750616 11.001167 2.758576 37 H 3.262324 6.370913 7.829479 10.153988 3.496166 38 H 3.725300 1.956206 4.047521 9.523690 1.928360 39 H 5.185310 3.548923 4.804972 11.331037 2.697126 40 H 7.564517 5.844890 5.223314 14.961160 4.726372 41 H 7.514649 5.216854 5.513256 13.810286 4.709301 42 H 6.343687 3.226499 2.150113 12.834220 3.899661 43 H 3.355347 7.237613 8.637655 7.748238 5.757240 44 H 7.118517 2.102241 2.146456 11.888026 4.873008 45 H 4.090243 8.299406 10.022530 5.638032 7.069431 46 H 2.433712 5.608537 7.793206 5.662587 4.669308 47 H 5.833329 9.663525 11.559450 3.484704 8.833834 48 H 4.836330 7.502102 9.713968 3.491581 7.082500 11 12 13 14 15 11 C 0.000000 12 C 2.547433 0.000000 13 C 2.517317 2.523313 0.000000 14 C 1.529540 3.900190 3.076301 0.000000 15 C 1.501706 2.870691 3.846322 2.486739 0.000000 16 C 3.173753 3.066992 1.394317 3.875700 4.478421 17 C 3.540694 3.648409 1.395607 3.592744 4.878509 18 C 3.661792 4.343626 5.844362 4.277408 2.216092 19 C 4.449696 4.372722 2.448875 4.895567 5.817850 20 C 4.720906 4.805813 2.439107 4.665051 6.137013 21 C 4.798772 2.526460 3.395913 5.991369 5.378356 22 C 3.912004 4.465061 6.136610 4.781392 2.436828 23 C 5.067917 5.074536 2.797020 5.204547 6.510650 24 C 4.916104 5.446117 6.958534 5.313916 3.574112 25 C 5.568562 3.461108 4.004165 6.464253 6.128056 26 C 6.149340 6.610608 8.267494 6.577732 4.721712 27 C 5.179539 5.650243 6.931839 5.355239 4.102396 28 C 7.335066 7.722118 9.354488 7.647377 5.967130 29 C 6.539993 6.914873 8.193106 6.620464 5.488060 30 C 7.507981 7.859203 9.326727 7.671113 6.292458 31 C 8.880890 9.176665 10.618055 8.974467 7.703395 32 H 1.095874 2.824445 2.620379 2.160901 2.115870 33 H 2.844680 1.092832 3.453977 4.165734 2.601563 34 H 2.739988 1.089162 2.869781 4.220314 3.032321 35 H 2.157482 4.158964 3.544214 1.090818 2.725354 36 H 2.169719 4.238909 2.706734 1.093318 3.440305 37 H 2.166464 4.703849 4.018434 1.093204 2.735458 38 H 3.220955 2.406604 2.717503 3.764409 3.724611 39 H 3.709994 3.890576 2.126513 3.559179 4.887974 40 H 5.172832 5.049164 3.426244 5.694299 6.469863 41 H 5.599826 5.722546 3.426291 5.356194 6.992643 42 H 4.957740 2.865607 3.696745 6.236518 5.535150 43 H 4.949997 5.326997 7.134069 5.832164 3.498321 44 H 6.420237 4.443613 4.797983 7.178187 6.977040 45 H 6.339836 6.819875 8.556857 6.877908 4.851610 46 H 4.513390 5.019361 6.061593 4.598656 3.684053 47 H 8.281245 8.644416 10.351471 8.621235 6.869572 48 H 7.002588 7.331990 8.427876 6.956004 6.121262 16 17 18 19 20 16 C 0.000000 17 C 2.373016 0.000000 18 C 6.596939 6.741897 0.000000 19 C 1.385351 2.784763 7.960884 0.000000 20 C 2.759764 1.391282 8.085161 2.426530 0.000000 21 C 3.404199 4.116567 6.778624 4.122167 4.737566 22 C 6.620423 7.230285 1.373085 7.980472 8.505466 23 C 2.371490 2.389052 8.599383 1.389090 1.388134 24 C 7.850524 7.695835 1.467642 9.205057 9.072297 25 C 4.571104 4.118526 7.239210 5.173656 4.767051 26 C 9.079458 9.064139 2.509410 10.448003 10.436747 27 C 8.009127 7.435006 2.474377 9.312138 8.813632 28 C 10.258786 10.038925 3.777938 11.618364 11.423084 29 C 9.321170 8.590367 3.754349 10.604605 9.955811 30 C 10.372486 9.832555 4.268144 11.694979 11.210676 31 C 11.709579 11.039632 5.697946 13.015661 12.405648 32 H 2.754593 3.817980 4.317478 3.976563 4.787474 33 H 4.121614 4.472246 3.542946 5.448520 5.724064 34 H 2.916584 4.178834 4.626243 4.203558 5.177603 35 H 4.596433 3.813947 4.058965 5.622852 4.985173 36 H 3.432649 2.952928 5.337345 4.215752 3.818748 37 H 4.599534 4.590453 4.336052 5.563559 5.551893 38 H 3.987089 2.899874 4.831610 5.040282 4.210487 39 H 3.351040 1.084572 6.512981 3.869205 2.153389 40 H 2.154559 3.868446 8.626427 1.083723 3.412298 41 H 3.844190 2.167663 8.851663 3.401363 1.084550 42 H 3.302937 4.604346 7.038158 3.945750 5.105030 43 H 7.535567 8.265731 2.217104 8.886399 9.528640 44 H 5.453389 4.646317 7.964784 5.933576 5.181986 45 H 9.226114 9.476622 2.741577 10.597974 10.823975 46 H 7.220782 6.454474 2.654727 8.479221 7.823010 47 H 11.205300 11.079503 4.658650 12.573884 12.462444 48 H 9.644384 8.656100 4.624843 10.870546 9.985944 21 22 23 24 25 21 C 0.000000 22 C 6.805856 0.000000 23 C 4.718867 8.811764 0.000000 24 C 7.774525 2.539584 9.728502 0.000000 25 C 2.083742 7.625084 5.238806 7.932921 0.000000 26 C 8.878501 3.040965 11.043179 1.402115 9.109001 27 C 7.865195 3.765153 9.644070 1.402628 7.663425 28 C 9.906176 4.421706 12.127783 2.423835 9.921391 29 C 9.006160 4.949743 10.864063 2.423270 8.608296 30 C 9.968080 5.219776 12.051782 2.800836 9.697846 31 C 11.192996 6.626165 13.309911 4.230671 10.769948 32 H 4.797743 4.238207 4.828270 5.687722 5.923104 33 H 3.257103 3.747650 6.108725 4.531013 3.885253 34 H 2.653082 4.423129 5.162841 5.878168 4.130980 35 H 6.290564 4.855846 5.759561 4.843114 6.437344 36 H 5.971144 5.804755 4.353227 6.366238 6.408176 37 H 6.877971 4.707652 5.961947 5.383576 7.493199 38 H 3.678604 5.569132 5.100342 5.487136 3.144596 39 H 4.592318 7.193884 3.379124 7.295198 4.165145 40 H 4.597294 8.495792 2.162555 9.935402 5.892444 41 H 5.561518 9.376443 2.144059 9.740820 5.263820 42 H 1.080899 6.860945 4.800285 8.155137 3.143838 43 H 7.532907 1.080950 9.781267 2.947693 8.416132 44 H 3.128274 8.463462 5.787624 8.521484 1.080941 45 H 9.080708 2.752807 11.310083 2.162277 9.536970 46 H 7.195876 4.015396 8.716250 2.144484 6.884915 47 H 10.798024 5.092449 13.131409 3.410004 10.871884 48 H 9.293944 5.890679 10.997171 3.409416 8.661338 26 27 28 29 30 26 C 0.000000 27 C 2.416372 0.000000 28 C 1.385804 2.791052 0.000000 29 C 2.788942 1.386398 2.426288 0.000000 30 C 2.412518 2.413690 1.402342 1.401664 0.000000 31 C 3.719024 3.721666 2.452453 2.454579 1.429837 32 H 6.815524 6.119474 8.077784 7.497438 8.381030 33 H 5.650848 4.768425 6.725338 6.000415 6.879642 34 H 6.930651 6.302088 8.138266 7.608433 8.441437 35 H 6.162336 4.637342 7.097263 5.816265 6.953935 36 H 7.652572 6.320239 8.701647 7.551313 8.662506 37 H 6.521060 5.585714 7.617855 6.830438 7.758101 38 H 6.831619 5.080366 7.662044 6.145308 7.368383 39 H 8.690126 6.855680 9.556063 7.917430 9.217446 40 H 11.121769 10.149848 12.341473 11.470075 12.506240 41 H 11.127530 9.352554 12.039391 10.413956 11.719539 42 H 9.194344 8.410140 10.306173 9.610972 10.499752 43 H 2.940876 4.307976 4.272809 5.311039 5.301496 44 H 9.699069 8.100942 10.401797 8.924612 10.050807 45 H 1.085965 3.404904 2.135729 3.874744 3.392077 46 H 3.393134 1.085218 3.876098 2.154453 3.404015 47 H 2.151716 3.876409 1.085413 3.407350 2.155713 48 H 3.874413 2.151482 3.407424 1.085508 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779816 0.000000 33 H 8.189086 3.327417 0.000000 34 H 9.800293 2.596362 1.779939 0.000000 35 H 8.193951 3.061863 4.233356 4.703854 0.000000 36 H 9.936321 2.510258 4.727238 4.541122 1.777188 37 H 9.065737 2.492471 4.892215 4.859559 1.775195 38 H 8.526646 4.031980 2.534294 3.465537 3.452924 39 H 10.355766 4.260034 4.504261 4.631788 3.459474 40 H 13.853707 4.519568 6.127777 4.675040 6.512563 41 H 12.849528 5.760201 6.578502 6.184220 5.534354 42 H 11.773799 4.720572 3.656599 2.553210 6.695660 43 H 6.637453 5.179270 4.568585 5.188990 5.918381 44 H 11.026315 6.856515 4.772862 5.182251 7.035854 45 H 4.586063 6.853637 5.894342 6.972637 6.620763 46 H 4.605936 5.533537 4.249575 5.779218 3.793097 47 H 2.668690 8.964992 7.634607 8.993686 8.113375 48 H 2.672105 8.022472 6.473646 8.128476 6.044567 36 37 38 39 40 36 H 0.000000 37 H 1.775953 0.000000 38 H 3.954366 4.802670 0.000000 39 H 3.049248 4.610702 2.434452 0.000000 40 H 5.047020 6.240922 6.013224 4.952839 0.000000 41 H 4.464077 6.236924 4.770971 2.509709 4.298899 42 H 6.208271 7.016058 4.499816 5.247843 4.182960 43 H 6.852879 5.686761 6.546046 8.249668 9.334770 44 H 7.080683 8.239232 3.666142 4.529855 6.682409 45 H 7.964530 6.718323 7.384105 9.213378 11.184318 46 H 5.484981 4.980306 4.142264 5.821401 9.367789 47 H 9.689457 8.527368 8.704392 10.621157 13.260862 48 H 7.796189 7.252030 6.215496 7.878120 11.792717 41 42 43 44 45 41 H 0.000000 42 H 6.017195 0.000000 43 H 10.418538 7.521672 0.000000 44 H 5.476860 4.159936 9.257035 0.000000 45 H 11.585356 9.274360 2.301748 10.209332 0.000000 46 H 8.318908 7.804221 4.764382 7.295527 4.293692 47 H 13.098533 11.153484 4.737136 11.360617 2.465712 48 H 10.338945 9.990342 6.329931 8.854647 4.960174 46 47 48 46 H 0.000000 47 H 4.961483 0.000000 48 H 2.493701 4.299604 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): 0.2859992 0.0634806 0.0605819 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 3115.6406955594 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5862851222 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPF) = -1794.24397182 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0073 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 0.13773873D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.31D+02 9.87D+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= 9.18D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.57D-01 1.66D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.23D-03 6.74D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.45D-05 2.87D-04. 134 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.14D-08 1.03D-05. 42 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D-11 3.36D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.56D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 899 with 147 vectors. Isotropic polarizability for W= 0.000000 280.65 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 -- -89.01856 -24.78577 -24.76964 -19.19793 -14.47840 Alpha occ. eigenvalues -- -14.41367 -14.38467 -14.37341 -14.36661 -10.32302 Alpha occ. eigenvalues -- -10.31829 -10.30574 -10.29650 -10.29141 -10.27636 Alpha occ. eigenvalues -- -10.27208 -10.26995 -10.26342 -10.26315 -10.25085 Alpha occ. eigenvalues -- -10.25055 -10.24906 -10.24399 -10.24393 -10.24152 Alpha occ. eigenvalues -- -10.24093 -10.24077 -10.23915 -10.23464 -10.23157 Alpha occ. eigenvalues -- -10.20777 -8.03507 -5.98151 -5.97792 -5.97515 Alpha occ. eigenvalues -- -1.26973 -1.25852 -1.12460 -1.06300 -1.00645 Alpha occ. eigenvalues -- -0.94232 -0.92258 -0.90578 -0.89779 -0.88004 Alpha occ. eigenvalues -- -0.85127 -0.83522 -0.82008 -0.79598 -0.78978 Alpha occ. eigenvalues -- -0.78565 -0.76931 -0.75065 -0.69529 -0.67639 Alpha occ. eigenvalues -- -0.66196 -0.66003 -0.65924 -0.64581 -0.62733 Alpha occ. eigenvalues -- -0.62090 -0.60933 -0.58799 -0.57523 -0.56781 Alpha occ. eigenvalues -- -0.56215 -0.55785 -0.54068 -0.53665 -0.51929 Alpha occ. eigenvalues -- -0.51536 -0.50565 -0.49684 -0.49140 -0.48566 Alpha occ. eigenvalues -- -0.48180 -0.47486 -0.46991 -0.46512 -0.46017 Alpha occ. eigenvalues -- -0.45472 -0.45229 -0.45064 -0.44601 -0.43994 Alpha occ. eigenvalues -- -0.43092 -0.41967 -0.41395 -0.40882 -0.40606 Alpha occ. eigenvalues -- -0.39266 -0.38841 -0.38447 -0.37957 -0.37860 Alpha occ. eigenvalues -- -0.37499 -0.37307 -0.36516 -0.36224 -0.35818 Alpha occ. eigenvalues -- -0.34047 -0.33579 -0.31693 -0.31336 -0.30512 Alpha occ. eigenvalues -- -0.30067 -0.29522 -0.28964 -0.28618 -0.28254 Alpha occ. eigenvalues -- -0.27892 -0.26497 -0.24215 Alpha virt. eigenvalues -- -0.06640 -0.03532 -0.02372 -0.01850 -0.01244 Alpha virt. eigenvalues -- -0.00664 0.00297 0.03660 0.04242 0.04325 Alpha virt. eigenvalues -- 0.07256 0.07817 0.09357 0.10253 0.10880 Alpha virt. eigenvalues -- 0.11496 0.11986 0.12329 0.13055 0.13809 Alpha virt. eigenvalues -- 0.13973 0.14500 0.14677 0.14960 0.16251 Alpha virt. eigenvalues -- 0.16522 0.16781 0.17131 0.17781 0.18091 Alpha virt. eigenvalues -- 0.18442 0.19086 0.19746 0.20512 0.20662 Alpha virt. eigenvalues -- 0.21249 0.21569 0.21826 0.23152 0.23920 Alpha virt. eigenvalues -- 0.24505 0.24757 0.25414 0.26605 0.27308 Alpha virt. eigenvalues -- 0.28755 0.29626 0.29885 0.30377 0.31740 Alpha virt. eigenvalues -- 0.32768 0.33320 0.33783 0.35019 0.36167 Alpha virt. eigenvalues -- 0.37249 0.37538 0.38242 0.39358 0.41114 Alpha virt. eigenvalues -- 0.43208 0.43347 0.43811 0.44684 0.47702 Alpha virt. eigenvalues -- 0.48446 0.49553 0.50237 0.50697 0.51280 Alpha virt. eigenvalues -- 0.51693 0.51756 0.52209 0.53330 0.53769 Alpha virt. eigenvalues -- 0.54007 0.54355 0.54645 0.55053 0.56127 Alpha virt. eigenvalues -- 0.56362 0.57263 0.57556 0.57899 0.57973 Alpha virt. eigenvalues -- 0.58162 0.59058 0.59272 0.59606 0.60803 Alpha virt. eigenvalues -- 0.60973 0.61099 0.61671 0.62103 0.62948 Alpha virt. eigenvalues -- 0.63877 0.64010 0.65088 0.65321 0.65599 Alpha virt. eigenvalues -- 0.66087 0.66426 0.66876 0.67693 0.68111 Alpha virt. eigenvalues -- 0.68478 0.69817 0.71449 0.71608 0.72391 Alpha virt. eigenvalues -- 0.73273 0.73629 0.74487 0.74822 0.75583 Alpha virt. eigenvalues -- 0.76568 0.76846 0.77985 0.78341 0.78646 Alpha virt. eigenvalues -- 0.78938 0.79363 0.79456 0.80419 0.81147 Alpha virt. eigenvalues -- 0.81825 0.82221 0.82354 0.82681 0.82899 Alpha virt. eigenvalues -- 0.83573 0.84568 0.85349 0.85546 0.86113 Alpha virt. eigenvalues -- 0.86734 0.87529 0.87930 0.88219 0.88367 Alpha virt. eigenvalues -- 0.88638 0.89460 0.90107 0.90155 0.90830 Alpha virt. eigenvalues -- 0.91844 0.93219 0.93883 0.94461 0.95207 Alpha virt. eigenvalues -- 0.95369 0.96551 0.97874 0.97971 0.98527 Alpha virt. eigenvalues -- 0.99583 0.99919 1.00438 1.01624 1.02049 Alpha virt. eigenvalues -- 1.03772 1.04251 1.05151 1.07089 1.08725 Alpha virt. eigenvalues -- 1.09748 1.11608 1.12606 1.12857 1.13901 Alpha virt. eigenvalues -- 1.15209 1.15576 1.16461 1.16864 1.17759 Alpha virt. eigenvalues -- 1.18771 1.19417 1.20857 1.21539 1.21898 Alpha virt. eigenvalues -- 1.22840 1.22966 1.23892 1.24979 1.26460 Alpha virt. eigenvalues -- 1.27620 1.28372 1.29207 1.31007 1.31399 Alpha virt. eigenvalues -- 1.31828 1.32323 1.34124 1.34771 1.35557 Alpha virt. eigenvalues -- 1.36432 1.36870 1.36936 1.37659 1.37821 Alpha virt. eigenvalues -- 1.38267 1.38612 1.39449 1.39724 1.41189 Alpha virt. eigenvalues -- 1.42632 1.42903 1.43327 1.44099 1.45277 Alpha virt. eigenvalues -- 1.45801 1.47299 1.48433 1.48976 1.50020 Alpha virt. eigenvalues -- 1.51452 1.51826 1.53223 1.53435 1.55365 Alpha virt. eigenvalues -- 1.57357 1.58883 1.60467 1.62251 1.62595 Alpha virt. eigenvalues -- 1.64222 1.65265 1.67168 1.68557 1.70220 Alpha virt. eigenvalues -- 1.71694 1.72626 1.74323 1.74798 1.75489 Alpha virt. eigenvalues -- 1.76024 1.76614 1.77651 1.78445 1.79177 Alpha virt. eigenvalues -- 1.80053 1.80273 1.80617 1.81201 1.81741 Alpha virt. eigenvalues -- 1.81977 1.82675 1.84512 1.85180 1.85637 Alpha virt. eigenvalues -- 1.87015 1.88022 1.88864 1.89437 1.90884 Alpha virt. eigenvalues -- 1.91197 1.92119 1.92534 1.92822 1.93525 Alpha virt. eigenvalues -- 1.93643 1.94109 1.94880 1.95468 1.96297 Alpha virt. eigenvalues -- 1.97081 1.97627 1.97994 1.98288 1.99771 Alpha virt. eigenvalues -- 2.00415 2.00979 2.02755 2.03626 2.04718 Alpha virt. eigenvalues -- 2.05009 2.05936 2.06312 2.06833 2.07971 Alpha virt. eigenvalues -- 2.08647 2.09384 2.10232 2.10715 2.11453 Alpha virt. eigenvalues -- 2.11957 2.12492 2.14501 2.14992 2.15638 Alpha virt. eigenvalues -- 2.17749 2.18450 2.20334 2.21496 2.22223 Alpha virt. eigenvalues -- 2.23477 2.24122 2.24316 2.25241 2.25768 Alpha virt. eigenvalues -- 2.26815 2.27212 2.27797 2.28502 2.29209 Alpha virt. eigenvalues -- 2.29359 2.30695 2.30923 2.32366 2.32498 Alpha virt. eigenvalues -- 2.34741 2.34974 2.35206 2.36675 2.37280 Alpha virt. eigenvalues -- 2.38724 2.39325 2.39788 2.40565 2.41177 Alpha virt. eigenvalues -- 2.41897 2.43723 2.44875 2.45509 2.46370 Alpha virt. eigenvalues -- 2.47278 2.48556 2.48689 2.49812 2.50079 Alpha virt. eigenvalues -- 2.50814 2.51927 2.53660 2.53762 2.54959 Alpha virt. eigenvalues -- 2.56244 2.57002 2.57584 2.57864 2.58064 Alpha virt. eigenvalues -- 2.58377 2.59168 2.59678 2.60888 2.61209 Alpha virt. eigenvalues -- 2.61650 2.63839 2.64590 2.65399 2.65766 Alpha virt. eigenvalues -- 2.66666 2.68325 2.69043 2.69350 2.69763 Alpha virt. eigenvalues -- 2.71602 2.72758 2.74825 2.75341 2.75713 Alpha virt. eigenvalues -- 2.77151 2.78403 2.79254 2.80071 2.82841 Alpha virt. eigenvalues -- 2.82921 2.84421 2.84678 2.86750 2.88596 Alpha virt. eigenvalues -- 2.89324 2.91169 2.91349 2.93750 2.94732 Alpha virt. eigenvalues -- 2.97368 2.97971 3.01910 3.04543 3.04892 Alpha virt. eigenvalues -- 3.05510 3.06497 3.08497 3.10542 3.12699 Alpha virt. eigenvalues -- 3.13641 3.18386 3.19230 3.19617 3.19909 Alpha virt. eigenvalues -- 3.24161 3.25488 3.27532 3.30255 3.31597 Alpha virt. eigenvalues -- 3.35386 3.36368 3.38963 3.40441 3.45970 Alpha virt. eigenvalues -- 3.46626 3.47271 3.47979 3.50344 3.52296 Alpha virt. eigenvalues -- 3.54108 3.56349 3.57357 3.78085 3.82067 Alpha virt. eigenvalues -- 3.84298 3.96800 4.04057 4.07359 4.09081 Alpha virt. eigenvalues -- 4.09856 4.10617 4.14777 4.16084 4.16309 Alpha virt. eigenvalues -- 4.18828 4.20239 4.24319 4.29096 4.32917 Alpha virt. eigenvalues -- 4.37276 4.38104 4.42437 4.43345 4.44796 Alpha virt. eigenvalues -- 4.45152 4.49365 4.53338 4.61445 4.64890 Alpha virt. eigenvalues -- 4.64917 4.76936 4.87330 4.91888 5.32829 Alpha virt. eigenvalues -- 5.72291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.381369 -0.000068 -0.000000 0.000006 0.000057 -0.080296 2 F -0.000068 9.114255 -0.000001 0.000014 -0.001171 -0.000000 3 F -0.000000 -0.000001 9.071936 0.000000 -0.000000 -0.000000 4 O 0.000006 0.000014 0.000000 8.206214 -0.005633 0.003564 5 N 0.000057 -0.001171 -0.000000 -0.005633 6.786025 0.000010 6 N -0.080296 -0.000000 -0.000000 0.003564 0.000010 6.872685 7 N -0.000003 -0.000006 -0.000000 -0.017213 0.259163 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.074783 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003064 -0.000031 0.000000 0.228594 -0.041870 -0.003958 11 C -0.067197 -0.005587 -0.000000 -0.064147 0.003970 -0.066438 12 C 0.002893 -0.001987 -0.000000 -0.044025 0.234873 -0.003884 13 C -0.000250 -0.057553 0.000017 -0.055271 -0.012641 0.000052 14 C 0.003635 0.000091 -0.000000 -0.003267 -0.000090 -0.006608 15 C 0.283755 -0.000040 0.000000 -0.004310 0.000418 0.440437 16 C -0.000067 0.265734 0.003355 0.003205 -0.000711 -0.000002 17 C 0.000004 0.003050 0.003212 -0.007611 0.000855 0.000003 18 C -0.092889 -0.000000 -0.000000 0.000316 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0.005490 -0.000037 20 C 0.000002 -0.000062 -0.029491 0.005358 0.371927 0.000008 21 C 0.000000 0.001256 -0.000001 0.000003 0.000000 0.392001 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002814 -0.029027 -0.034438 -0.000002 24 C 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000423 0.000033 -0.000000 0.000000 0.006115 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 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 -0.004195 -0.000192 -0.000020 0.000004 0.000000 -0.000008 33 H 0.000001 0.000474 -0.000021 -0.000000 -0.000000 -0.000091 34 H -0.000008 0.000123 -0.000039 -0.000001 -0.000000 0.001877 35 H -0.025969 -0.000144 0.000051 -0.000000 -0.000000 0.000000 36 H -0.027765 -0.000055 0.000005 -0.000001 -0.000004 -0.000000 37 H 0.565556 0.000004 0.000009 0.000000 0.000000 0.000000 38 H 0.000004 0.349803 -0.000334 -0.000000 0.000001 -0.000021 39 H 0.000009 -0.000334 0.525276 0.000010 -0.004297 0.000000 40 H 0.000000 -0.000000 0.000010 0.526829 -0.000119 0.000020 41 H 0.000000 0.000001 -0.004297 -0.000119 0.538325 -0.000000 42 H 0.000000 -0.000021 0.000000 0.000020 -0.000000 0.500827 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000110 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -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 -0.031147 0.000000 -0.000056 0.000114 -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 0.000005 0.000000 0.000642 -0.000000 -0.000000 5 N 0.000000 0.005248 0.000000 -0.000000 0.000000 0.000000 6 N 0.004076 -0.000000 0.000003 0.015282 0.000001 -0.000002 7 N 0.000000 -0.050956 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041850 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000580 0.000534 10 C 0.000001 0.000007 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000066 0.000000 0.000000 12 C 0.000001 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.002600 -0.000000 -0.000001 -0.000430 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005370 0.000000 -0.010884 -0.011161 -0.000167 -0.000163 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 0.006482 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361203 -0.000000 0.004710 0.000655 0.000003 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005501 0.000000 -0.035854 -0.035623 0.002720 0.002813 25 C 0.000000 0.404735 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002513 -0.000000 0.369656 0.004612 -0.031173 0.000535 27 C -0.000183 0.000000 0.004989 0.373865 0.000534 -0.030597 28 C 0.000056 -0.000000 -0.034947 0.000448 0.377207 0.004155 29 C 0.000002 -0.000000 0.000499 -0.034601 0.004123 0.378426 30 C 0.000001 0.000000 0.003525 0.003363 -0.037759 -0.039296 31 C 0.000000 0.000000 -0.000212 -0.000174 -0.005437 -0.005717 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000041 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000160 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 -0.000030 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -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 -0.000110 -0.000000 -0.000000 0.000000 0.000000 43 H 0.495164 -0.000000 0.002398 -0.000009 -0.000001 0.000000 44 H -0.000000 0.519528 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002398 -0.000000 0.570973 -0.000140 -0.004522 0.000016 46 H -0.000009 -0.000000 -0.000140 0.512559 0.000014 -0.004019 47 H -0.000001 0.000000 -0.004522 0.000014 0.539519 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004019 -0.000143 0.537125 Mulliken charges: 1 1 S 0.281943 2 F -0.306970 3 F -0.288964 4 O -0.563195 5 N -0.283440 6 N -0.437073 7 N -0.317621 8 N -0.468497 9 N -0.485394 10 C 0.221853 11 C -0.149731 12 C -0.118406 13 C -0.010363 14 C -0.378701 15 C 0.033840 16 C 0.336650 17 C -0.141420 18 C 0.262199 19 C -0.237259 20 C -0.182362 21 C 0.272319 22 C -0.390897 23 C 0.370713 24 C 0.055597 25 C 0.214984 26 C -0.147038 27 C -0.138949 28 C -0.113720 29 C -0.108971 30 C 0.056626 31 C 0.260436 32 H 0.147644 33 H 0.193992 34 H 0.164023 35 H 0.181012 36 H 0.139752 37 H 0.137335 38 H 0.347404 39 H 0.158865 40 H 0.163410 41 H 0.152272 42 H 0.169658 43 H 0.174242 44 H 0.157058 45 H 0.129848 46 H 0.174466 47 H 0.154502 48 H 0.156332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281943 2 F -0.306970 3 F -0.288964 4 O -0.215792 5 N -0.283440 6 N -0.437073 7 N -0.317621 8 N -0.468497 9 N -0.485394 10 C 0.221853 11 C -0.002088 12 C 0.239609 13 C -0.010363 14 C 0.079397 15 C 0.033840 16 C 0.336650 17 C 0.017445 18 C 0.262199 19 C -0.073849 20 C -0.030090 21 C 0.441977 22 C -0.216655 23 C 0.370713 24 C 0.055597 25 C 0.372042 26 C -0.017190 27 C 0.035517 28 C 0.040782 29 C 0.047361 30 C 0.056626 31 C 0.260436 APT charges: 1 1 S -0.172557 2 F -0.486864 3 F -0.588338 4 O -0.666003 5 N -0.280421 6 N -0.516747 7 N -0.336291 8 N -0.477384 9 N -0.409945 10 C 0.505994 11 C 0.037892 12 C 0.227500 13 C -0.199012 14 C -0.026458 15 C 0.379196 16 C 0.528087 17 C 0.024901 18 C 0.160846 19 C -0.211919 20 C -0.159081 21 C 0.315378 22 C -0.073944 23 C 0.694403 24 C 0.234888 25 C 0.255645 26 C -0.147878 27 C -0.165424 28 C 0.028045 29 C 0.063940 30 C -0.060223 31 C 0.280914 32 H 0.006043 33 H -0.006746 34 H 0.053284 35 H 0.053455 36 H -0.002789 37 H -0.007149 38 H 0.388089 39 H 0.099330 40 H 0.089605 41 H 0.061779 42 H 0.094834 43 H 0.095959 44 H 0.065985 45 H 0.046477 46 H 0.098496 47 H 0.050918 48 H 0.053290 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.172557 2 F -0.486864 3 F -0.588338 4 O -0.277915 5 N -0.280421 6 N -0.516747 7 N -0.336291 8 N -0.477384 9 N -0.409945 10 C 0.505994 11 C 0.043936 12 C 0.274038 13 C -0.199012 14 C 0.017059 15 C 0.379196 16 C 0.528087 17 C 0.124231 18 C 0.160846 19 C -0.122314 20 C -0.097302 21 C 0.410212 22 C 0.022014 23 C 0.694403 24 C 0.234888 25 C 0.321630 26 C -0.101401 27 C -0.066928 28 C 0.078963 29 C 0.117230 30 C -0.060223 31 C 0.280914 Electronic spatial extent (au): = 17098.3026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2507 Y= -2.4575 Z= 3.5272 Tot= 6.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -238.0645 YY= -188.5905 ZZ= -168.5992 XY= -4.2230 XZ= 21.7813 YZ= -4.6071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6464 YY= 9.8276 ZZ= 29.8189 XY= -4.2230 XZ= 21.7813 YZ= -4.6071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -488.7162 YYY= 23.0344 ZZZ= -50.4673 XYY= 4.2833 XXY= -123.7411 XXZ= 180.5947 XZZ= -28.8533 YZZ= 17.1231 YYZ= -36.2031 XYZ= 20.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23831.3579 YYYY= -2739.9256 ZZZZ= -1993.3534 XXXY= -508.9907 XXXZ= 1365.5016 YYYX= 352.2476 YYYZ= 109.1817 ZZZX= 28.4451 ZZZY= 184.8110 XXYY= -3764.6828 XXZZ= -3343.0764 YYZZ= -790.5961 XXYZ= 99.9850 YYXZ= 44.5923 ZZXY= -14.7189 N-N= 3.115586285122D+03 E-N=-1.043135194642D+04 KE= 1.781317583829D+03 Exact polarizability: 405.304 26.704 180.218 -20.434 -40.065 256.413 Approx polarizability: 554.174 47.243 267.219 -51.605 -85.502 479.555 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 --- -4.3492 -1.7589 -0.7583 -0.0018 -0.0001 0.0007 Low frequencies --- 11.7701 22.2051 25.6671 Diagonal vibrational polarizability: 40.3185187 119.1768536 39.3575000 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 -- 11.7568 22.2017 25.6640 Red. masses -- 9.1936 8.1663 3.9175 Frc consts -- 0.0007 0.0024 0.0015 IR Inten -- 0.3617 0.2538 0.0239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -0.02 -0.03 0.02 -0.11 -0.02 -0.00 -0.01 2 9 0.04 0.07 0.04 0.11 -0.00 0.02 0.01 -0.06 -0.01 3 9 -0.05 0.11 0.14 -0.09 -0.06 0.23 -0.01 0.07 0.02 4 8 -0.00 -0.13 -0.08 -0.08 0.04 -0.13 0.00 -0.01 -0.01 5 7 0.12 -0.01 -0.10 -0.02 0.02 -0.07 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.00 0.03 0.05 -0.08 0.00 -0.02 -0.01 7 7 0.13 -0.06 -0.13 -0.10 0.02 -0.09 0.03 -0.01 0.02 8 7 0.18 0.05 -0.12 -0.06 -0.02 0.02 0.03 -0.01 0.02 9 7 -0.10 0.26 0.09 0.17 -0.10 0.20 -0.01 0.01 -0.01 10 6 0.01 -0.07 -0.04 -0.02 0.03 -0.09 0.00 -0.02 -0.01 11 6 -0.03 -0.07 -0.01 0.02 0.04 -0.13 0.00 -0.03 -0.03 12 6 0.08 -0.03 -0.08 0.03 0.04 -0.11 0.01 -0.03 -0.00 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 14 6 -0.05 -0.10 0.01 0.04 0.07 -0.15 0.01 -0.01 -0.04 15 6 -0.02 -0.09 -0.01 0.01 0.04 -0.11 -0.00 -0.03 -0.02 16 6 0.01 0.04 0.05 0.03 -0.01 0.05 0.01 -0.02 -0.01 17 6 -0.04 -0.05 0.01 -0.12 0.00 0.02 -0.01 0.03 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.03 -0.05 -0.01 0.00 0.00 19 6 -0.01 0.09 0.09 0.01 -0.03 0.13 0.00 0.00 0.00 20 6 -0.05 -0.00 0.06 -0.14 -0.02 0.10 -0.01 0.06 0.01 21 6 0.16 0.06 -0.10 0.01 -0.00 -0.00 0.02 -0.02 0.01 22 6 -0.02 -0.13 -0.01 -0.03 0.01 -0.06 -0.02 0.02 0.00 23 6 -0.04 0.06 0.10 -0.07 -0.04 0.15 -0.01 0.04 0.01 24 6 -0.04 -0.01 0.01 0.03 0.01 -0.00 -0.01 0.01 0.01 25 6 0.17 -0.02 -0.14 -0.13 -0.01 -0.04 0.03 -0.01 0.03 26 6 -0.04 -0.02 0.01 0.00 -0.01 0.05 -0.04 0.23 0.09 27 6 -0.06 0.06 0.04 0.10 0.01 0.00 0.03 -0.20 -0.07 28 6 -0.05 0.05 0.02 0.03 -0.04 0.10 -0.04 0.23 0.09 29 6 -0.08 0.13 0.06 0.13 -0.01 0.05 0.03 -0.21 -0.08 30 6 -0.07 0.12 0.05 0.10 -0.04 0.10 -0.01 0.01 0.00 31 6 -0.09 0.20 0.07 0.13 -0.07 0.15 -0.01 0.01 -0.00 32 1 -0.04 -0.04 0.00 0.03 0.00 -0.14 0.00 -0.04 -0.03 33 1 0.09 -0.07 -0.11 0.03 0.06 -0.17 0.01 -0.04 0.00 34 1 0.08 0.02 -0.06 0.09 0.03 -0.08 0.00 -0.04 -0.01 35 1 -0.04 -0.14 0.01 0.05 0.10 -0.14 0.01 -0.00 -0.03 36 1 -0.06 -0.08 0.01 0.05 0.08 -0.17 0.01 0.00 -0.04 37 1 -0.09 -0.11 0.04 0.04 0.07 -0.18 0.00 -0.02 -0.05 38 1 0.04 -0.12 -0.10 -0.11 0.04 -0.13 0.01 -0.01 0.01 39 1 -0.05 -0.10 -0.01 -0.17 0.01 -0.03 -0.01 0.04 0.00 40 1 0.01 0.14 0.12 0.07 -0.05 0.17 0.00 -0.01 0.00 41 1 -0.08 -0.02 0.06 -0.20 -0.03 0.12 -0.02 0.09 0.02 42 1 0.16 0.10 -0.07 0.07 -0.01 0.02 0.02 -0.03 0.01 43 1 -0.02 -0.16 -0.01 -0.05 -0.00 -0.04 -0.03 0.02 0.01 44 1 0.18 -0.04 -0.16 -0.19 -0.01 -0.04 0.04 0.00 0.03 45 1 -0.02 -0.08 -0.02 -0.04 -0.02 0.05 -0.06 0.42 0.16 46 1 -0.06 0.06 0.05 0.12 0.03 -0.04 0.05 -0.36 -0.13 47 1 -0.05 0.05 0.02 0.01 -0.06 0.13 -0.07 0.41 0.15 48 1 -0.09 0.19 0.08 0.18 -0.01 0.05 0.05 -0.38 -0.14 4 5 6 A A A Frequencies -- 34.6769 37.9787 51.1304 Red. masses -- 8.7679 7.1074 8.2164 Frc consts -- 0.0062 0.0060 0.0127 IR Inten -- 0.4580 0.7571 0.2274 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.07 0.04 0.03 -0.05 0.00 -0.07 0.27 0.02 2 9 0.04 -0.26 -0.03 -0.02 0.27 0.03 -0.01 -0.01 -0.03 3 9 -0.04 0.32 0.07 0.02 0.15 -0.02 -0.03 0.10 -0.01 4 8 0.02 -0.05 0.03 0.04 -0.02 -0.02 0.00 -0.09 -0.04 5 7 -0.05 -0.06 -0.03 -0.02 -0.03 0.01 0.04 -0.09 0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.16 -0.06 7 7 -0.00 -0.06 -0.02 -0.18 -0.06 -0.05 -0.04 -0.10 -0.01 8 7 -0.15 -0.17 -0.20 -0.17 -0.18 0.07 0.15 0.03 0.22 9 7 0.02 -0.01 -0.02 0.00 0.05 0.00 0.00 0.08 0.08 10 6 0.01 -0.05 0.02 0.04 -0.00 -0.01 0.00 -0.09 -0.04 11 6 0.03 -0.04 0.03 0.02 -0.00 0.01 0.00 -0.10 -0.05 12 6 -0.04 -0.04 0.02 0.07 0.01 -0.03 0.03 -0.10 -0.04 13 6 0.01 -0.05 0.01 0.04 0.01 -0.01 0.00 -0.07 -0.04 14 6 0.05 -0.04 0.03 0.00 -0.04 0.04 0.01 -0.10 -0.04 15 6 0.03 -0.00 0.03 0.02 -0.02 0.01 -0.01 -0.06 -0.04 16 6 0.02 -0.11 -0.00 0.01 0.16 0.00 -0.01 -0.01 -0.03 17 6 -0.01 0.12 0.04 0.06 -0.10 -0.04 0.00 -0.09 -0.04 18 6 0.03 0.02 0.02 0.03 -0.04 -0.00 -0.03 0.02 -0.03 19 6 0.00 0.00 0.01 0.00 0.21 0.00 -0.02 0.04 -0.02 20 6 -0.03 0.24 0.06 0.06 -0.07 -0.04 -0.00 -0.04 -0.03 21 6 -0.14 -0.12 -0.14 -0.02 -0.11 0.08 0.15 -0.01 0.15 22 6 0.03 0.08 0.03 0.04 -0.06 -0.00 -0.07 0.27 0.01 23 6 -0.02 0.19 0.05 0.03 0.10 -0.02 -0.01 0.03 -0.02 24 6 0.02 0.02 0.01 0.02 -0.03 -0.00 -0.02 -0.02 -0.04 25 6 -0.06 -0.13 -0.12 -0.27 -0.15 -0.01 0.03 -0.02 0.12 26 6 0.04 -0.05 -0.02 0.02 0.01 0.01 -0.02 -0.08 -0.04 27 6 0.01 0.08 0.03 0.02 -0.05 -0.01 -0.01 0.02 -0.02 28 6 0.04 -0.06 -0.03 0.02 0.03 0.01 -0.01 -0.07 -0.02 29 6 0.01 0.07 0.02 0.02 -0.04 -0.01 -0.00 0.03 0.00 30 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 31 6 0.02 -0.00 -0.01 0.01 0.03 0.00 -0.00 0.04 0.04 32 1 0.04 -0.05 0.03 0.01 0.03 0.02 -0.00 -0.10 -0.05 33 1 -0.05 -0.02 0.06 0.06 0.07 -0.12 0.04 -0.11 -0.06 34 1 -0.07 -0.04 0.01 0.16 0.01 0.00 0.06 -0.11 -0.03 35 1 0.05 -0.04 0.03 0.00 -0.06 0.02 0.02 -0.10 -0.04 36 1 0.05 -0.05 0.03 0.00 -0.04 0.04 0.02 -0.09 -0.05 37 1 0.05 -0.04 0.04 -0.01 -0.03 0.06 0.01 -0.10 -0.04 38 1 0.04 -0.05 0.04 -0.03 -0.04 -0.07 -0.02 -0.10 -0.06 39 1 -0.02 0.17 0.05 0.09 -0.21 -0.05 0.01 -0.14 -0.05 40 1 0.01 -0.04 0.00 -0.02 0.34 0.02 -0.02 0.10 -0.01 41 1 -0.05 0.38 0.08 0.08 -0.15 -0.06 -0.00 -0.06 -0.03 42 1 -0.18 -0.13 -0.16 0.09 -0.11 0.13 0.23 0.01 0.20 43 1 0.02 0.13 0.03 0.04 -0.09 -0.01 -0.11 0.47 0.03 44 1 -0.05 -0.15 -0.14 -0.40 -0.19 -0.03 -0.00 -0.01 0.13 45 1 0.05 -0.11 -0.05 0.03 0.03 0.02 -0.03 -0.14 -0.07 46 1 -0.00 0.12 0.05 0.02 -0.08 -0.02 -0.01 0.05 -0.02 47 1 0.05 -0.11 -0.05 0.01 0.06 0.02 -0.01 -0.11 -0.02 48 1 -0.00 0.12 0.04 0.01 -0.06 -0.02 0.01 0.08 0.02 7 8 9 A A A Frequencies -- 55.3162 70.3388 71.8778 Red. masses -- 8.9006 6.3122 7.6138 Frc consts -- 0.0160 0.0184 0.0232 IR Inten -- 0.8108 0.2891 0.2656 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.12 0.01 -0.03 0.04 -0.04 0.13 -0.06 -0.03 2 9 -0.03 0.01 0.03 -0.04 0.15 0.05 -0.17 -0.02 0.02 3 9 0.01 -0.08 -0.01 -0.01 -0.01 0.02 -0.09 0.12 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.01 0.01 -0.08 -0.07 0.05 5 7 -0.03 0.06 0.02 0.06 -0.04 0.07 -0.08 -0.03 -0.00 6 7 0.02 -0.13 -0.06 -0.01 -0.03 -0.05 -0.00 0.10 -0.04 7 7 0.03 0.06 0.04 0.25 0.10 0.20 -0.02 -0.05 0.01 8 7 -0.08 -0.00 -0.11 -0.06 -0.18 -0.14 0.07 0.13 0.02 9 7 -0.00 0.38 0.20 0.05 -0.07 0.04 0.20 -0.06 0.14 10 6 -0.02 0.05 0.05 -0.00 -0.02 0.01 -0.08 -0.07 0.05 11 6 -0.03 0.05 0.05 -0.01 -0.04 -0.05 -0.01 -0.02 0.09 12 6 -0.04 0.06 0.05 0.03 -0.06 0.04 -0.13 -0.05 0.04 13 6 -0.02 0.05 0.04 -0.01 -0.00 0.02 -0.08 -0.10 0.03 14 6 -0.09 0.03 0.05 -0.02 0.00 -0.08 -0.06 -0.09 0.14 15 6 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.04 -0.00 16 6 -0.02 0.01 0.03 -0.02 0.07 0.04 -0.12 -0.03 0.01 17 6 -0.01 0.06 0.04 0.00 -0.08 0.01 -0.04 -0.14 0.01 18 6 0.04 -0.16 -0.09 -0.03 0.04 -0.04 0.04 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.02 0.08 0.04 -0.12 0.04 -0.02 20 6 -0.00 0.02 0.02 0.00 -0.09 0.01 -0.03 -0.08 -0.03 21 6 -0.10 0.02 -0.07 -0.13 -0.21 -0.14 -0.03 0.08 0.01 22 6 0.05 -0.04 -0.06 -0.04 0.09 -0.03 0.10 -0.02 -0.09 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.08 0.03 -0.04 24 6 0.06 -0.22 -0.11 -0.03 0.05 -0.03 0.04 0.07 -0.08 25 6 -0.00 0.03 -0.04 0.17 0.01 0.08 0.07 0.05 0.02 26 6 0.04 -0.18 -0.08 -0.04 0.04 -0.01 0.02 0.07 -0.05 27 6 0.08 -0.25 -0.12 -0.01 0.06 -0.02 0.09 0.06 -0.08 28 6 0.03 -0.09 -0.03 -0.02 0.02 0.00 0.04 0.05 -0.01 29 6 0.07 -0.17 -0.07 0.01 0.05 -0.01 0.12 0.04 -0.05 30 6 0.05 -0.05 -0.01 -0.00 0.02 0.00 0.10 0.04 -0.01 31 6 0.02 0.16 0.09 0.02 -0.02 0.02 0.14 -0.01 0.05 32 1 -0.01 0.07 0.08 -0.01 -0.06 -0.06 0.05 0.00 0.15 33 1 -0.04 0.06 0.08 0.03 -0.07 0.03 -0.13 -0.06 0.09 34 1 -0.07 0.06 0.05 0.04 -0.08 0.04 -0.18 -0.04 0.03 35 1 -0.13 0.02 0.02 -0.02 0.03 -0.07 -0.13 -0.11 0.06 36 1 -0.12 0.03 0.10 -0.02 0.02 -0.08 -0.09 -0.17 0.22 37 1 -0.09 0.03 0.05 -0.01 -0.01 -0.12 0.01 -0.06 0.18 38 1 0.01 0.05 0.07 0.07 0.03 0.09 -0.08 -0.07 0.04 39 1 -0.01 0.09 0.05 0.02 -0.13 0.00 -0.00 -0.20 0.02 40 1 -0.01 -0.06 -0.00 -0.03 0.14 0.05 -0.16 0.12 -0.03 41 1 0.00 0.03 0.02 0.02 -0.15 -0.00 0.00 -0.10 -0.04 42 1 -0.16 0.00 -0.11 -0.30 -0.36 -0.29 -0.06 0.11 0.01 43 1 0.07 -0.02 -0.08 -0.05 0.15 -0.02 0.14 -0.06 -0.12 44 1 0.03 0.03 -0.05 0.28 0.09 0.15 0.14 0.06 0.02 45 1 0.03 -0.18 -0.08 -0.05 0.03 -0.02 -0.01 0.08 -0.04 46 1 0.09 -0.30 -0.15 -0.00 0.07 -0.03 0.11 0.06 -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 -0.16 -0.07 0.02 0.05 -0.01 0.16 0.03 -0.05 10 11 12 A A A Frequencies -- 95.5876 121.6121 137.2637 Red. masses -- 5.6900 4.2940 7.4034 Frc consts -- 0.0306 0.0374 0.0822 IR Inten -- 2.3808 2.8630 3.4887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 0.02 -0.00 0.03 0.01 -0.06 0.05 2 9 -0.02 -0.01 -0.02 0.10 -0.02 -0.07 0.09 -0.04 -0.00 3 9 -0.07 0.12 0.05 -0.01 -0.00 0.04 0.05 0.08 0.04 4 8 -0.06 0.03 -0.06 0.01 -0.06 -0.12 0.04 0.04 0.04 5 7 -0.09 -0.02 -0.04 -0.01 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.05 0.07 -0.03 0.04 0.03 -0.08 0.11 0.06 7 7 0.01 0.08 0.04 0.02 0.16 0.04 -0.01 -0.00 -0.01 8 7 0.00 0.08 0.02 -0.05 -0.02 0.09 -0.00 0.03 -0.01 9 7 -0.11 0.13 -0.15 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.09 0.03 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.06 0.02 0.00 -0.00 12 6 -0.08 -0.01 -0.05 0.04 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.21 0.07 -0.08 -0.09 -0.16 0.20 0.18 0.09 -0.07 15 6 0.03 0.06 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.03 -0.02 0.05 -0.02 -0.06 0.07 -0.03 0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.03 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.11 0.03 19 6 -0.04 0.04 0.01 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.03 -0.02 0.07 -0.10 -0.01 21 6 -0.09 -0.01 -0.05 -0.04 -0.10 -0.03 -0.02 0.03 -0.01 22 6 0.02 -0.06 0.07 0.02 -0.01 0.00 -0.01 0.04 0.02 23 6 -0.05 0.00 0.01 0.00 -0.00 -0.00 0.06 -0.01 0.02 24 6 0.06 -0.06 0.08 -0.01 0.01 -0.01 -0.10 0.06 -0.06 25 6 0.06 0.13 0.08 -0.01 0.14 0.14 -0.00 0.01 -0.01 26 6 0.08 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.01 -0.10 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.02 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.02 -0.12 -0.09 -0.17 31 6 -0.02 0.02 -0.05 -0.01 -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 -0.09 0.01 -0.03 0.04 0.07 -0.19 -0.02 0.03 0.04 34 1 -0.09 -0.03 -0.06 0.12 0.02 -0.10 -0.03 0.01 0.01 35 1 0.24 0.14 -0.01 -0.11 -0.30 0.11 0.26 0.17 0.05 36 1 0.26 0.02 -0.15 -0.11 -0.21 0.26 0.24 0.10 -0.20 37 1 0.26 0.08 -0.08 -0.10 -0.13 0.34 0.16 0.08 -0.10 38 1 -0.07 0.03 -0.03 0.06 -0.05 -0.13 0.01 0.04 0.04 39 1 -0.03 -0.24 -0.07 -0.04 0.04 -0.08 0.08 -0.13 -0.02 40 1 -0.04 0.13 0.03 0.07 -0.05 0.00 0.06 0.05 0.03 41 1 -0.05 -0.18 -0.03 -0.07 0.05 -0.01 0.06 -0.14 -0.01 42 1 -0.16 -0.08 -0.12 -0.06 -0.24 -0.10 -0.02 0.04 -0.00 43 1 0.01 -0.11 0.08 0.03 -0.04 -0.01 0.01 0.01 0.00 44 1 0.14 0.21 0.15 0.00 0.25 0.24 0.01 0.01 -0.02 45 1 0.11 -0.05 0.05 -0.01 0.01 -0.01 -0.07 0.04 -0.09 46 1 0.02 -0.08 0.10 -0.02 -0.00 -0.01 -0.15 -0.00 -0.06 47 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.02 -0.08 -0.08 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 144.8228 163.0648 190.0511 Red. masses -- 8.3502 6.2588 7.0173 Frc consts -- 0.1032 0.0981 0.1493 IR Inten -- 3.8685 1.8144 0.1616 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.01 0.04 0.05 0.09 -0.02 0.05 0.01 2 9 -0.11 0.06 0.00 -0.09 0.08 -0.00 -0.04 -0.19 -0.02 3 9 -0.06 -0.12 -0.07 -0.06 -0.10 -0.04 -0.05 0.14 -0.04 4 8 -0.08 -0.07 -0.08 -0.05 -0.04 -0.07 -0.11 0.10 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.26 0.14 0.09 6 7 -0.03 0.26 0.07 0.04 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.06 0.01 0.02 0.01 -0.01 0.11 0.09 0.02 8 7 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.02 -0.16 -0.02 9 7 -0.05 0.23 0.00 0.13 -0.16 0.12 0.01 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.03 0.10 -0.01 11 6 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.02 -0.06 0.15 0.07 -0.01 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.03 0.03 14 6 0.10 -0.02 0.03 0.22 0.05 -0.02 -0.06 0.07 0.06 15 6 -0.01 0.10 0.03 0.02 0.01 0.08 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.01 -0.07 0.03 -0.02 -0.04 -0.06 -0.00 17 6 -0.09 0.15 0.03 -0.09 0.11 0.01 -0.01 -0.14 -0.00 18 6 -0.03 0.22 0.07 0.07 -0.16 0.02 0.01 -0.04 -0.00 19 6 -0.08 -0.01 -0.03 -0.07 0.00 -0.02 -0.05 -0.06 -0.03 20 6 -0.09 0.15 0.01 -0.09 0.14 0.01 0.01 -0.21 -0.04 21 6 0.12 -0.08 0.04 0.03 -0.05 -0.01 0.18 -0.01 0.07 22 6 -0.01 0.10 0.05 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.02 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.01 0.01 -0.05 -0.01 25 6 0.02 -0.12 -0.01 0.00 -0.00 0.02 -0.06 -0.09 -0.05 26 6 0.02 -0.01 0.01 0.06 0.00 -0.04 0.01 -0.02 -0.00 27 6 0.04 0.00 0.00 -0.04 -0.04 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.16 -0.04 -0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.15 -0.04 -0.10 0.09 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.05 -0.07 0.15 -0.06 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.04 -0.02 0.02 0.00 32 1 0.01 -0.02 -0.01 -0.00 -0.06 -0.06 -0.02 0.15 0.04 33 1 0.11 -0.12 -0.09 0.04 -0.03 -0.09 0.19 -0.07 -0.08 34 1 0.12 -0.07 -0.01 0.06 -0.01 -0.04 0.17 0.07 0.01 35 1 0.14 -0.02 0.06 0.35 0.08 0.12 -0.13 0.07 -0.00 36 1 0.13 -0.05 -0.03 0.30 0.08 -0.20 -0.08 0.00 0.14 37 1 0.10 -0.01 0.06 0.16 0.03 -0.01 0.01 0.10 0.07 38 1 -0.01 -0.05 -0.05 -0.03 -0.04 -0.06 -0.10 0.11 -0.03 39 1 -0.10 0.19 0.03 -0.10 0.15 0.01 0.01 -0.19 -0.00 40 1 -0.08 -0.06 -0.04 -0.05 -0.04 -0.02 -0.06 -0.03 -0.03 41 1 -0.08 0.22 0.02 -0.09 0.20 0.02 0.05 -0.30 -0.07 42 1 0.16 -0.08 0.06 0.04 -0.08 -0.01 0.27 -0.00 0.11 43 1 -0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.02 44 1 -0.03 -0.15 -0.03 -0.01 0.02 0.04 -0.21 -0.18 -0.11 45 1 -0.00 0.03 0.03 0.12 -0.02 -0.05 0.02 -0.03 -0.01 46 1 0.04 0.05 0.01 -0.07 -0.09 0.04 -0.01 -0.05 0.01 47 1 0.05 -0.22 -0.04 0.02 0.19 -0.10 -0.01 0.06 -0.00 48 1 0.09 -0.19 -0.06 -0.16 0.11 -0.02 -0.04 0.03 0.01 16 17 18 A A A Frequencies -- 206.9163 214.3132 232.6595 Red. masses -- 6.0829 4.4480 1.4637 Frc consts -- 0.1534 0.1204 0.0467 IR Inten -- 3.1985 2.5547 0.1268 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.07 0.02 0.03 -0.01 0.02 -0.03 2 9 -0.14 -0.05 0.16 0.03 0.00 -0.00 -0.01 0.04 0.04 3 9 0.08 0.05 -0.14 0.02 0.00 0.00 0.03 0.02 -0.02 4 8 -0.07 -0.10 -0.06 0.01 -0.04 0.01 -0.02 0.00 -0.01 5 7 0.02 0.06 -0.15 0.01 0.00 0.00 -0.01 -0.02 -0.02 6 7 0.01 -0.07 -0.02 -0.12 0.05 -0.03 -0.00 0.05 -0.02 7 7 -0.04 0.18 -0.10 0.01 0.00 0.00 -0.00 -0.01 -0.01 8 7 -0.05 0.01 0.06 0.00 -0.01 0.00 0.01 0.00 0.01 9 7 -0.01 0.03 0.00 -0.12 -0.04 -0.12 -0.02 -0.02 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 -0.05 -0.01 -0.02 -0.00 0.04 0.02 0.00 -0.01 12 6 0.09 0.10 -0.11 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 -0.00 -0.05 0.16 0.01 -0.00 -0.00 0.01 -0.02 0.02 14 6 -0.00 0.04 -0.09 0.19 0.02 0.03 0.04 -0.02 0.01 15 6 0.02 -0.09 -0.02 -0.06 0.04 0.06 0.00 0.05 -0.02 16 6 -0.04 -0.07 0.13 0.01 -0.00 0.00 0.01 -0.03 0.02 17 6 0.07 -0.01 0.15 0.01 0.00 -0.00 0.02 0.01 0.02 18 6 -0.01 0.02 -0.00 -0.06 0.00 -0.13 -0.00 -0.00 -0.01 19 6 -0.03 -0.07 0.02 0.01 -0.00 0.00 0.02 -0.05 0.00 20 6 0.10 0.03 0.07 0.01 0.01 0.00 0.02 0.04 0.02 21 6 0.02 -0.05 -0.07 0.01 -0.01 0.00 -0.00 -0.02 -0.01 22 6 -0.02 0.07 0.01 0.05 -0.02 -0.11 -0.00 -0.03 -0.02 23 6 0.05 -0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 24 6 -0.01 0.03 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 0.00 26 6 -0.01 0.01 0.00 -0.15 -0.06 -0.03 -0.01 -0.02 0.00 27 6 -0.00 0.02 -0.00 0.01 -0.01 -0.12 -0.01 -0.02 -0.00 28 6 -0.00 -0.02 0.00 -0.10 -0.02 0.13 -0.02 0.00 0.01 29 6 0.01 -0.01 -0.00 0.07 0.02 0.03 -0.02 0.00 0.00 30 6 0.01 -0.03 -0.00 -0.00 0.03 0.15 -0.03 0.01 0.01 31 6 0.00 -0.02 0.00 -0.01 0.00 0.14 -0.03 0.00 0.02 32 1 0.01 -0.08 -0.03 -0.06 -0.04 -0.01 0.04 -0.01 0.00 33 1 0.09 0.13 -0.20 0.01 0.00 -0.02 0.00 0.01 -0.02 34 1 0.15 0.18 -0.04 0.02 0.01 0.01 0.02 -0.00 -0.00 35 1 0.15 -0.01 0.03 0.43 -0.01 0.24 -0.36 0.24 -0.22 36 1 0.03 0.24 -0.21 0.30 0.12 -0.24 -0.05 -0.47 0.33 37 1 -0.20 -0.05 -0.13 0.02 -0.02 0.11 0.58 0.16 -0.05 38 1 -0.04 -0.11 -0.12 0.02 -0.03 -0.01 -0.01 0.00 0.01 39 1 0.12 -0.01 0.20 0.01 0.01 0.00 0.03 0.03 0.04 40 1 -0.08 -0.08 -0.03 0.01 -0.01 0.00 0.01 -0.06 -0.01 41 1 0.16 0.08 0.06 0.01 0.01 0.00 0.02 0.08 0.03 42 1 0.07 -0.17 -0.10 0.01 -0.01 0.00 -0.00 -0.02 -0.01 43 1 -0.03 0.15 0.02 0.12 -0.04 -0.17 0.00 -0.07 -0.02 44 1 -0.13 0.24 0.13 -0.01 -0.00 0.01 0.02 0.01 0.01 45 1 -0.02 0.01 0.00 -0.26 -0.11 -0.05 -0.02 -0.02 0.00 46 1 0.00 0.03 -0.00 0.06 0.00 -0.21 -0.02 -0.03 -0.00 47 1 -0.01 -0.04 0.00 -0.16 -0.03 0.22 -0.02 0.01 0.01 48 1 0.02 -0.02 -0.01 0.20 0.05 0.04 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 240.7170 246.7041 278.4104 Red. masses -- 6.1434 3.0078 6.8827 Frc consts -- 0.2097 0.1079 0.3143 IR Inten -- 0.2826 0.3520 0.7496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.09 -0.05 0.09 0.12 0.03 -0.08 2 9 0.04 -0.26 -0.02 0.01 0.00 -0.06 -0.07 -0.01 0.02 3 9 0.06 -0.19 -0.06 -0.06 -0.01 0.03 -0.02 -0.02 0.00 4 8 -0.01 -0.04 -0.02 0.02 0.02 0.03 -0.06 0.19 -0.06 5 7 -0.01 -0.01 -0.03 0.04 0.04 -0.02 0.01 0.03 0.04 6 7 0.00 0.03 -0.01 -0.01 -0.13 0.03 0.13 -0.17 -0.10 7 7 -0.01 0.02 -0.01 0.00 0.06 -0.02 0.00 0.01 0.02 8 7 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.03 9 7 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.16 0.05 0.11 10 6 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.04 0.04 -0.05 11 6 0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.09 0.02 -0.03 12 6 -0.00 -0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 0.02 13 6 -0.01 0.04 0.04 -0.01 0.01 -0.04 0.02 -0.02 0.00 14 6 0.04 -0.02 0.01 -0.04 0.08 -0.08 0.11 -0.15 0.10 15 6 0.00 0.03 -0.01 0.01 -0.12 0.06 0.11 -0.04 -0.07 16 6 -0.03 0.15 0.06 -0.01 0.01 -0.05 -0.00 -0.00 -0.00 17 6 0.02 0.01 0.03 -0.04 -0.00 -0.04 -0.01 0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.07 -0.07 -0.06 19 6 -0.07 0.44 0.09 -0.02 0.01 -0.02 -0.01 0.02 -0.01 20 6 0.03 -0.03 0.01 -0.05 -0.01 -0.02 -0.01 0.02 0.01 21 6 -0.01 -0.02 -0.02 0.03 0.00 -0.01 -0.00 0.05 0.02 22 6 -0.00 -0.02 -0.01 0.04 0.10 0.02 0.10 -0.01 -0.05 23 6 -0.00 0.15 0.03 -0.05 -0.01 -0.01 -0.02 0.01 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.04 -0.02 -0.01 0.09 0.03 25 6 -0.00 0.02 0.01 -0.03 0.03 -0.00 -0.01 -0.01 -0.03 26 6 -0.00 -0.01 0.00 -0.04 0.02 -0.00 -0.06 0.11 0.10 27 6 -0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.09 0.12 0.06 28 6 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.06 -0.04 0.05 29 6 -0.01 0.00 0.00 0.03 -0.00 -0.00 -0.08 -0.03 0.01 30 6 -0.01 0.01 0.01 0.02 -0.03 0.02 -0.10 -0.19 0.00 31 6 -0.01 0.01 0.01 0.02 -0.03 0.02 -0.12 -0.18 0.02 32 1 0.02 -0.02 -0.00 -0.04 -0.07 -0.01 0.09 0.10 0.01 33 1 -0.01 0.00 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.07 34 1 -0.02 -0.00 -0.02 0.02 0.06 0.00 -0.05 -0.04 -0.02 35 1 -0.16 0.11 -0.11 -0.41 0.39 -0.24 0.21 -0.31 0.10 36 1 -0.01 -0.26 0.16 -0.14 -0.21 0.22 0.14 -0.16 0.03 37 1 0.31 0.07 -0.02 0.39 0.18 -0.29 0.02 -0.12 0.29 38 1 -0.00 -0.04 -0.04 -0.01 0.02 0.02 -0.13 0.19 0.05 39 1 0.04 -0.11 0.02 -0.06 -0.00 -0.06 -0.02 0.01 0.01 40 1 -0.09 0.50 0.09 -0.00 0.01 -0.00 -0.00 0.03 0.00 41 1 0.07 -0.26 -0.04 -0.06 -0.02 -0.02 -0.01 0.04 0.00 42 1 -0.01 -0.03 -0.02 0.05 -0.02 -0.00 -0.01 0.09 0.03 43 1 -0.00 -0.04 -0.01 0.05 0.23 0.01 0.09 0.08 -0.05 44 1 -0.00 0.04 0.03 -0.07 0.03 0.00 -0.02 -0.05 -0.06 45 1 -0.00 -0.01 -0.00 -0.06 0.01 -0.01 -0.11 0.18 0.13 46 1 -0.01 -0.02 0.00 0.02 0.05 -0.04 -0.13 0.17 0.12 47 1 -0.00 0.01 0.00 -0.03 -0.04 0.04 -0.03 -0.03 0.02 48 1 -0.01 0.00 0.00 0.06 -0.01 -0.00 -0.04 -0.03 0.01 22 23 24 A A A Frequencies -- 285.4239 291.7449 297.3342 Red. masses -- 6.4142 4.4531 8.4869 Frc consts -- 0.3079 0.2233 0.4421 IR Inten -- 0.7020 0.7470 2.8232 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.07 -0.02 -0.09 -0.10 -0.00 -0.01 -0.02 -0.16 2 9 -0.03 0.00 0.01 -0.01 -0.00 0.02 -0.11 -0.01 -0.05 3 9 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.12 -0.03 0.10 4 8 -0.08 0.12 -0.08 -0.06 0.14 -0.02 0.33 -0.20 0.27 5 7 -0.03 -0.04 -0.00 0.03 0.08 0.05 0.09 0.13 -0.02 6 7 0.07 0.11 0.02 -0.03 -0.10 0.00 0.08 0.06 -0.08 7 7 -0.01 -0.05 0.00 0.01 0.06 0.03 0.01 0.16 -0.03 8 7 0.02 0.01 -0.01 -0.04 0.02 -0.03 -0.07 -0.02 0.02 9 7 -0.07 -0.16 0.02 0.09 -0.00 -0.06 -0.05 -0.06 0.04 10 6 0.03 0.02 -0.05 0.00 0.02 -0.02 0.03 -0.04 0.11 11 6 0.07 0.02 -0.03 -0.01 -0.04 -0.02 0.04 -0.02 0.02 12 6 -0.00 -0.03 -0.01 -0.01 0.02 0.02 0.01 0.07 0.05 13 6 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 0.02 -0.03 14 6 -0.11 -0.01 -0.02 0.19 -0.19 0.10 0.13 -0.05 0.04 15 6 0.09 -0.01 -0.03 -0.03 -0.09 0.01 0.07 0.04 -0.10 16 6 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 -0.02 18 6 0.04 0.15 0.04 -0.05 0.02 0.02 0.02 0.06 -0.00 19 6 0.00 0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 20 6 -0.00 0.02 0.00 0.01 0.01 0.01 -0.06 -0.03 -0.02 21 6 -0.02 -0.01 -0.00 0.00 0.08 0.02 0.06 0.03 0.00 22 6 0.03 0.27 0.06 -0.12 0.13 0.04 -0.03 0.09 -0.01 23 6 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.02 -0.02 24 6 0.05 -0.09 0.00 -0.02 -0.02 -0.02 0.04 -0.03 0.04 25 6 0.02 -0.02 -0.00 -0.04 0.01 -0.03 -0.09 0.07 0.00 26 6 0.04 -0.19 -0.01 0.01 -0.04 -0.06 0.04 -0.06 0.03 27 6 -0.02 -0.19 -0.02 0.05 -0.03 -0.04 -0.02 -0.07 0.03 28 6 -0.02 0.00 0.03 0.02 0.01 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.06 -0.02 0.01 30 6 -0.12 0.16 0.09 0.06 0.07 -0.01 -0.07 0.04 0.02 31 6 -0.14 0.14 0.08 0.08 0.07 -0.01 -0.09 0.04 0.01 32 1 0.07 0.08 0.00 -0.06 -0.00 -0.05 0.13 -0.10 0.06 33 1 -0.01 0.01 0.02 -0.00 -0.02 0.05 0.02 -0.02 0.09 34 1 -0.01 -0.07 -0.04 -0.04 0.01 0.01 -0.08 0.17 0.07 35 1 -0.07 -0.14 -0.06 0.20 -0.20 0.10 0.17 -0.05 0.07 36 1 -0.15 0.18 0.01 0.25 -0.43 0.03 0.17 -0.13 -0.03 37 1 -0.29 -0.08 -0.04 0.33 -0.07 0.30 0.17 -0.01 0.12 38 1 -0.10 0.13 0.02 -0.10 0.15 0.08 0.32 -0.24 -0.01 39 1 -0.00 0.01 0.01 0.01 0.01 0.01 -0.06 -0.01 -0.06 40 1 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 41 1 0.00 0.03 0.00 0.01 0.02 0.01 -0.04 -0.03 -0.03 42 1 -0.03 0.01 -0.01 0.01 0.11 0.04 0.12 -0.02 0.01 43 1 0.02 0.36 0.07 -0.16 0.24 0.07 -0.08 0.10 0.02 44 1 0.05 -0.02 -0.01 -0.07 -0.04 -0.07 -0.18 0.07 0.01 45 1 0.05 -0.31 -0.06 0.03 -0.07 -0.07 0.05 -0.09 0.01 46 1 -0.04 -0.30 -0.00 0.07 -0.04 -0.08 -0.04 -0.12 0.07 47 1 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.03 0.02 -0.04 48 1 -0.08 -0.05 0.00 0.04 0.01 -0.02 -0.08 -0.03 0.00 25 26 27 A A A Frequencies -- 316.7732 338.2100 369.5257 Red. masses -- 8.3304 8.1823 5.5216 Frc consts -- 0.4925 0.5514 0.4442 IR Inten -- 0.2036 6.6765 2.0073 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.05 -0.00 0.01 -0.03 -0.00 -0.04 -0.02 2 9 -0.27 -0.06 0.06 0.31 0.09 -0.08 0.04 -0.05 -0.01 3 9 -0.03 -0.04 0.17 -0.02 0.01 -0.23 -0.08 0.10 -0.11 4 8 0.16 0.34 0.12 -0.08 0.20 0.28 0.10 -0.00 -0.02 5 7 0.01 -0.14 -0.22 0.06 -0.04 -0.16 -0.11 -0.12 -0.04 6 7 -0.05 0.04 0.04 0.01 0.03 -0.02 0.02 -0.07 -0.02 7 7 -0.03 -0.04 -0.17 -0.00 0.05 -0.13 -0.04 -0.14 -0.01 8 7 0.10 -0.07 0.09 0.05 -0.06 0.06 0.06 0.03 0.01 9 7 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.00 0.00 0.00 10 6 0.10 0.05 -0.04 -0.10 -0.06 0.12 0.06 0.09 -0.00 11 6 0.01 0.03 -0.02 -0.01 -0.05 0.04 -0.01 0.08 0.01 12 6 -0.00 -0.07 -0.04 -0.02 -0.04 0.02 0.13 0.06 -0.02 13 6 0.07 0.01 -0.00 -0.07 -0.09 0.00 -0.03 0.25 0.07 14 6 -0.05 -0.02 0.02 0.01 -0.04 0.03 0.07 0.04 0.08 15 6 -0.03 0.01 0.04 0.01 0.01 -0.02 0.00 0.01 -0.00 16 6 0.02 0.01 -0.02 -0.05 -0.04 0.01 -0.03 0.09 0.03 17 6 0.02 0.01 0.00 -0.05 -0.04 0.01 -0.07 0.15 0.07 18 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 19 6 0.04 0.04 -0.05 -0.11 -0.01 0.10 -0.05 -0.05 0.03 20 6 0.01 -0.01 -0.03 -0.06 0.03 0.08 -0.02 -0.22 0.04 21 6 0.09 -0.19 -0.10 0.10 -0.11 -0.07 -0.08 -0.07 -0.03 22 6 -0.01 -0.07 0.00 0.00 -0.01 -0.01 -0.02 0.07 0.01 23 6 0.01 0.01 -0.02 -0.08 0.00 0.06 -0.07 -0.13 0.01 24 6 -0.03 0.00 -0.03 0.02 -0.01 0.02 0.00 -0.00 -0.00 25 6 0.02 0.03 0.03 -0.02 0.05 0.01 0.08 -0.02 0.03 26 6 -0.03 0.01 -0.03 0.02 -0.01 0.02 -0.00 0.00 0.00 27 6 0.01 0.01 -0.04 -0.00 -0.01 0.02 -0.00 0.01 0.00 28 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 0.04 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 30 6 0.03 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.05 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.00 32 1 -0.06 0.12 -0.03 0.05 -0.10 0.06 -0.03 0.12 0.02 33 1 -0.02 -0.09 0.15 0.00 -0.13 -0.06 0.10 0.26 -0.17 34 1 -0.20 -0.03 -0.09 -0.03 0.20 0.12 0.32 0.01 0.04 35 1 -0.02 -0.10 0.00 0.11 -0.10 0.10 0.06 0.05 0.07 36 1 -0.06 0.04 0.03 0.04 0.05 -0.06 0.09 -0.09 0.05 37 1 -0.13 -0.04 0.05 -0.11 -0.08 0.06 0.16 0.09 0.15 38 1 -0.05 0.31 0.17 -0.29 0.16 0.27 0.15 0.00 -0.05 39 1 0.02 0.05 0.01 -0.06 -0.02 0.00 -0.12 0.22 0.05 40 1 0.05 0.06 -0.04 -0.09 0.01 0.12 0.00 -0.07 0.07 41 1 0.05 -0.01 -0.04 -0.11 0.06 0.11 0.00 -0.36 0.01 42 1 0.13 -0.32 -0.14 0.17 -0.22 -0.09 -0.14 -0.08 -0.06 43 1 0.01 -0.13 -0.01 0.00 -0.03 -0.01 -0.04 0.14 0.02 44 1 0.00 0.14 0.14 -0.07 0.12 0.09 0.17 0.03 0.07 45 1 -0.04 0.01 -0.03 0.03 -0.00 0.02 -0.00 -0.00 -0.00 46 1 0.03 0.03 -0.07 -0.01 -0.02 0.04 -0.00 0.01 0.00 47 1 -0.03 -0.01 0.03 0.02 0.01 -0.02 -0.00 0.01 0.00 48 1 0.05 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 397.1562 408.2565 409.7661 Red. masses -- 6.4564 3.1007 4.6395 Frc consts -- 0.6000 0.3045 0.4590 IR Inten -- 0.4813 0.3393 3.5060 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.05 0.07 -0.02 -0.01 -0.01 -0.06 -0.05 -0.05 2 9 -0.01 0.00 0.05 -0.00 0.00 0.00 -0.01 0.00 -0.01 3 9 -0.08 0.00 -0.21 -0.01 -0.02 -0.02 -0.03 -0.07 -0.04 4 8 0.24 0.06 -0.04 0.02 -0.00 -0.01 0.05 0.01 -0.02 5 7 -0.01 0.05 0.07 -0.00 -0.01 0.01 -0.03 -0.04 0.01 6 7 0.02 0.08 0.08 0.01 -0.02 -0.00 0.05 -0.09 -0.02 7 7 0.00 0.03 0.07 0.00 -0.01 0.01 0.00 -0.06 0.02 8 7 -0.05 0.04 -0.04 0.01 -0.00 -0.00 0.03 -0.00 0.00 9 7 -0.01 -0.01 -0.03 0.00 0.01 -0.00 -0.00 0.01 -0.01 10 6 0.14 0.01 -0.10 0.01 0.01 -0.01 0.04 0.05 0.00 11 6 0.09 -0.05 -0.14 0.01 0.04 0.02 0.03 0.15 0.11 12 6 0.04 0.01 -0.03 0.01 0.01 -0.01 0.07 0.05 -0.03 13 6 0.07 -0.07 -0.00 0.01 -0.04 -0.01 0.05 -0.15 -0.02 14 6 -0.06 -0.15 -0.13 -0.00 0.05 0.03 0.00 0.20 0.14 15 6 0.03 -0.04 0.00 0.01 0.02 0.00 0.03 0.05 0.01 16 6 0.02 -0.03 0.02 0.01 -0.02 -0.00 0.02 -0.07 -0.02 17 6 -0.05 -0.09 0.05 0.00 -0.05 -0.00 0.02 -0.19 -0.02 18 6 0.02 0.03 0.06 0.00 -0.02 0.00 0.01 -0.03 0.01 19 6 -0.04 -0.01 0.09 -0.00 0.00 0.01 -0.01 0.01 0.00 20 6 -0.09 0.02 0.15 -0.01 0.04 0.02 -0.04 0.15 0.05 21 6 -0.03 0.09 0.04 -0.00 -0.00 0.00 -0.02 -0.02 0.01 22 6 0.04 -0.13 0.04 -0.01 0.01 0.01 -0.06 0.07 0.03 23 6 -0.13 -0.00 0.09 -0.02 0.03 0.01 -0.06 0.10 0.03 24 6 -0.04 0.05 -0.05 -0.01 0.01 -0.01 -0.02 -0.00 -0.04 25 6 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 26 6 -0.06 0.00 -0.05 0.02 -0.18 -0.08 -0.05 0.08 0.00 27 6 -0.01 0.00 -0.08 -0.03 0.20 0.06 0.01 -0.06 -0.07 28 6 -0.03 -0.04 -0.01 -0.04 0.19 0.07 -0.01 -0.07 -0.03 29 6 0.03 0.00 -0.03 0.03 -0.18 -0.08 0.00 0.09 0.01 30 6 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 31 6 0.02 0.03 0.06 0.01 -0.01 -0.00 0.02 -0.01 0.02 32 1 0.03 -0.01 -0.17 0.01 0.06 0.03 0.03 0.21 0.15 33 1 0.02 0.07 0.02 0.01 0.02 -0.03 0.06 0.13 -0.18 34 1 0.05 -0.08 -0.06 0.04 -0.00 -0.00 0.22 0.02 0.02 35 1 -0.12 -0.28 -0.26 -0.00 0.06 0.04 0.01 0.23 0.17 36 1 -0.14 -0.09 0.01 -0.00 0.06 0.03 0.01 0.23 0.12 37 1 -0.13 -0.16 -0.10 -0.00 0.05 0.02 0.00 0.19 0.10 38 1 0.21 0.05 -0.03 0.01 -0.00 -0.02 0.00 -0.01 -0.07 39 1 -0.12 -0.09 -0.02 0.00 -0.08 -0.02 0.02 -0.29 -0.06 40 1 0.06 -0.01 0.18 0.01 -0.01 0.01 0.02 -0.03 0.02 41 1 -0.12 0.06 0.16 -0.02 0.06 0.02 -0.04 0.23 0.06 42 1 -0.05 0.15 0.06 -0.01 -0.00 0.00 -0.04 -0.02 0.00 43 1 0.04 -0.24 0.04 -0.03 0.07 0.02 -0.11 0.12 0.07 44 1 -0.02 -0.05 -0.07 0.02 -0.01 0.00 0.07 -0.03 0.01 45 1 -0.10 -0.01 -0.05 0.05 -0.42 -0.17 -0.09 0.17 0.04 46 1 0.02 -0.02 -0.12 -0.06 0.40 0.13 0.03 -0.12 -0.11 47 1 -0.05 -0.08 0.02 -0.07 0.39 0.15 -0.01 -0.16 -0.04 48 1 0.08 -0.00 -0.03 0.08 -0.41 -0.16 0.01 0.19 0.05 31 32 33 A A A Frequencies -- 425.9051 442.8433 468.0300 Red. masses -- 2.4223 5.8028 5.4960 Frc consts -- 0.2589 0.6705 0.7093 IR Inten -- 2.2426 0.1343 0.4103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.00 -0.08 0.01 -0.03 0.03 0.04 -0.00 2 9 -0.00 -0.01 -0.04 0.04 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.04 -0.03 0.07 -0.00 0.02 0.05 0.01 -0.00 -0.02 4 8 -0.06 0.04 0.08 -0.10 -0.06 0.00 0.03 0.02 -0.03 5 7 -0.05 -0.02 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 0.04 0.01 0.21 -0.08 0.08 -0.07 -0.10 -0.08 7 7 -0.02 -0.03 0.03 0.00 0.01 -0.03 -0.00 -0.01 -0.00 8 7 0.00 0.04 -0.02 0.00 -0.02 0.02 0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.00 -0.04 -0.05 -0.05 0.05 -0.11 -0.03 10 6 0.00 -0.03 0.07 -0.02 -0.01 0.05 0.00 0.03 -0.02 11 6 0.02 -0.07 -0.01 0.11 0.04 0.01 -0.07 0.00 0.04 12 6 0.18 0.09 -0.02 -0.06 -0.02 0.05 -0.01 -0.00 -0.01 13 6 0.00 -0.02 0.03 -0.02 0.03 0.02 0.00 0.02 -0.01 14 6 -0.00 -0.06 -0.04 -0.01 0.02 0.03 0.02 0.05 0.04 15 6 0.01 -0.03 -0.01 0.13 0.01 -0.03 -0.05 -0.06 -0.00 16 6 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 0.00 17 6 0.03 -0.03 0.01 -0.00 0.10 0.02 0.00 -0.06 -0.02 18 6 0.00 0.02 0.01 0.11 0.00 0.16 -0.07 0.05 -0.07 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.03 0.02 20 6 0.02 0.03 -0.05 0.03 -0.06 -0.05 -0.02 0.03 0.02 21 6 -0.05 0.02 -0.00 0.02 -0.02 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.05 -0.00 0.02 -0.11 0.16 0.02 -0.10 -0.11 23 6 -0.01 0.03 -0.06 0.02 -0.05 -0.04 -0.01 0.03 0.03 24 6 -0.00 0.02 0.00 -0.06 0.18 -0.08 -0.03 0.26 0.16 25 6 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 26 6 -0.00 -0.01 -0.01 -0.10 0.02 -0.10 0.04 0.03 0.07 27 6 -0.00 0.00 -0.00 -0.02 0.05 -0.17 0.00 0.01 0.10 28 6 -0.00 -0.01 -0.00 -0.06 -0.09 -0.03 0.06 -0.17 -0.06 29 6 0.00 -0.02 -0.01 0.06 -0.04 -0.11 0.01 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.02 0.04 0.04 -0.01 0.07 0.02 31 6 -0.00 0.02 0.01 0.01 0.09 0.17 -0.07 0.31 0.04 32 1 0.03 -0.10 -0.01 0.18 0.00 0.06 -0.11 0.04 0.03 33 1 0.18 0.27 -0.48 -0.06 -0.08 0.19 -0.01 -0.01 0.02 34 1 0.60 0.18 0.18 -0.20 0.01 0.01 -0.04 -0.03 -0.04 35 1 0.00 -0.07 -0.04 -0.03 -0.04 -0.03 0.05 0.13 0.11 36 1 -0.01 -0.04 -0.03 -0.05 0.08 0.10 0.06 -0.01 -0.04 37 1 -0.03 -0.08 -0.05 -0.06 0.00 0.03 0.09 0.06 0.02 38 1 -0.16 0.02 0.08 -0.07 -0.06 -0.02 0.03 0.02 -0.02 39 1 0.05 -0.05 0.02 -0.00 0.18 0.05 0.00 -0.13 -0.04 40 1 -0.04 -0.00 -0.10 -0.05 0.08 -0.04 0.04 -0.10 0.02 41 1 0.08 0.05 -0.06 0.06 -0.08 -0.06 -0.04 0.02 0.03 42 1 -0.09 0.06 0.00 0.04 -0.05 -0.02 -0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.00 -0.10 -0.14 0.26 0.08 -0.08 -0.16 44 1 0.07 -0.00 -0.02 -0.03 0.03 0.02 0.01 -0.00 0.00 45 1 -0.00 -0.03 -0.01 -0.20 -0.09 -0.15 0.11 -0.13 0.00 46 1 0.00 -0.01 -0.01 0.02 -0.01 -0.25 0.02 -0.15 0.06 47 1 -0.00 -0.02 -0.01 -0.07 -0.23 -0.02 0.11 -0.40 -0.18 48 1 0.01 -0.04 -0.02 0.19 -0.14 -0.15 -0.01 -0.44 -0.11 34 35 36 A A A Frequencies -- 483.7608 520.8224 531.5258 Red. masses -- 3.2247 5.2557 6.9801 Frc consts -- 0.4446 0.8400 1.1619 IR Inten -- 4.8615 7.6690 14.7827 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.03 -0.03 0.02 2 9 0.02 -0.04 -0.01 -0.14 -0.03 -0.04 0.16 -0.03 0.28 3 9 0.00 -0.02 0.01 0.24 0.04 -0.01 -0.03 -0.01 0.02 4 8 -0.02 -0.02 0.00 0.03 0.01 0.12 0.14 0.02 0.09 5 7 0.00 -0.01 -0.02 -0.00 0.00 0.03 -0.00 0.00 0.02 6 7 0.02 0.00 0.03 0.05 -0.04 0.04 0.02 -0.06 0.02 7 7 -0.01 -0.01 -0.03 0.01 -0.00 0.03 0.02 -0.00 0.04 8 7 0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 9 7 -0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.01 -0.02 -0.01 10 6 -0.01 0.03 0.02 -0.15 -0.03 -0.05 -0.12 0.00 -0.11 11 6 -0.01 0.01 -0.05 -0.06 0.02 -0.03 -0.05 0.09 -0.09 12 6 -0.02 0.00 0.05 0.02 -0.02 -0.14 -0.04 -0.05 -0.15 13 6 -0.04 0.20 0.04 -0.10 0.03 -0.13 -0.15 -0.03 0.02 14 6 0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 15 6 0.00 0.01 -0.01 -0.02 0.08 -0.00 -0.05 0.13 -0.00 16 6 -0.05 0.22 0.04 -0.04 0.03 -0.03 -0.01 -0.04 0.22 17 6 0.03 -0.18 -0.03 -0.04 0.02 -0.17 -0.12 -0.02 -0.01 18 6 0.02 -0.00 0.02 0.04 -0.03 0.04 0.03 -0.05 0.01 19 6 0.02 -0.15 -0.03 -0.03 -0.05 0.17 0.03 0.03 -0.11 20 6 -0.01 0.10 0.01 -0.05 -0.02 0.05 -0.07 0.04 -0.26 21 6 0.00 -0.03 -0.02 -0.01 0.02 0.02 0.00 0.02 0.03 22 6 0.01 0.00 0.03 0.02 0.02 0.06 0.01 0.04 0.03 23 6 -0.01 0.12 0.01 0.12 -0.01 0.18 0.03 0.04 -0.18 24 6 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.02 -0.00 25 6 0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.02 -0.00 27 6 -0.00 0.00 -0.02 0.00 0.02 -0.03 -0.00 0.02 -0.01 28 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.02 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 31 6 0.00 -0.02 0.01 -0.00 -0.00 0.05 -0.00 0.03 0.04 32 1 0.00 -0.02 -0.06 -0.03 -0.02 -0.02 -0.04 0.07 -0.09 33 1 -0.03 -0.02 0.16 0.05 -0.02 -0.53 -0.02 -0.09 -0.36 34 1 -0.13 -0.00 0.01 0.35 0.04 0.02 0.14 -0.05 -0.08 35 1 0.01 -0.10 -0.06 0.02 -0.02 0.00 0.01 -0.11 -0.06 36 1 0.01 -0.09 -0.02 0.01 -0.04 -0.05 -0.00 -0.08 -0.03 37 1 0.01 -0.03 0.04 -0.00 0.00 0.03 -0.02 0.02 0.11 38 1 -0.11 -0.05 -0.11 -0.06 -0.01 0.04 0.17 0.02 0.04 39 1 0.11 -0.57 -0.09 -0.06 0.00 -0.20 0.02 -0.01 0.13 40 1 0.07 -0.57 -0.12 0.02 -0.08 0.19 -0.22 0.03 -0.33 41 1 0.01 0.00 -0.01 -0.34 -0.09 0.14 0.02 0.07 -0.29 42 1 -0.00 -0.05 -0.03 -0.01 0.06 0.03 0.01 0.05 0.04 43 1 -0.00 0.00 0.04 -0.03 0.06 0.10 -0.01 0.13 0.05 44 1 0.01 0.03 0.03 0.02 -0.03 -0.03 0.01 -0.04 -0.03 45 1 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.01 0.02 -0.00 46 1 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.01 47 1 -0.01 0.02 0.01 0.01 -0.01 -0.02 0.01 -0.04 -0.02 48 1 0.02 0.03 -0.00 0.04 0.00 -0.03 0.02 -0.02 -0.02 37 38 39 A A A Frequencies -- 541.1160 566.8414 568.6283 Red. masses -- 8.8333 5.0075 6.2452 Frc consts -- 1.5239 0.9480 1.1898 IR Inten -- 8.2398 6.8844 2.0992 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.01 -0.04 0.06 -0.01 0.03 -0.04 2 9 -0.00 -0.00 -0.00 -0.00 0.02 -0.06 0.00 -0.02 0.05 3 9 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.04 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.04 0.00 0.02 -0.02 0.01 -0.03 -0.03 0.02 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 8 7 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 9 7 0.27 0.11 -0.15 -0.01 -0.08 -0.09 -0.10 0.06 -0.07 10 6 -0.01 -0.00 -0.00 0.00 0.03 0.02 0.01 -0.03 -0.02 11 6 0.01 0.01 -0.01 0.03 0.07 -0.09 -0.05 -0.09 0.11 12 6 -0.00 -0.00 -0.00 0.01 0.03 0.05 -0.00 -0.03 -0.04 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.02 0.01 0.02 -0.02 14 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.05 0.01 0.04 0.05 15 6 0.01 0.02 -0.02 -0.03 0.13 -0.00 0.01 -0.13 0.00 16 6 -0.01 0.00 0.00 -0.02 -0.05 -0.04 0.04 0.05 0.03 17 6 -0.00 0.00 -0.00 0.04 -0.00 0.04 -0.03 -0.00 -0.02 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.01 0.07 0.00 19 6 -0.00 -0.00 0.00 -0.04 0.01 0.01 0.05 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.04 0.00 0.04 -0.03 -0.00 -0.02 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 22 6 0.06 -0.00 0.12 -0.03 0.08 -0.03 0.00 -0.04 -0.02 23 6 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 24 6 -0.24 -0.08 0.11 0.04 -0.14 0.00 0.07 0.03 0.11 25 6 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 26 6 -0.26 -0.05 0.01 0.00 0.07 0.07 0.08 -0.06 0.06 27 6 -0.16 -0.09 0.15 0.01 0.08 0.07 0.08 -0.05 0.05 28 6 -0.26 -0.02 -0.04 -0.05 -0.03 -0.09 -0.09 0.07 -0.14 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.10 -0.06 0.08 -0.18 30 6 0.08 0.04 -0.05 -0.00 -0.18 -0.13 -0.09 0.12 -0.09 31 6 0.30 0.05 -0.05 0.07 0.21 0.29 0.21 -0.23 0.36 32 1 0.03 0.00 0.00 0.04 0.03 -0.10 -0.07 -0.05 0.11 33 1 -0.00 -0.00 -0.01 0.00 0.04 0.08 -0.00 -0.03 -0.04 34 1 0.00 0.00 0.00 -0.02 0.03 0.04 0.01 -0.04 -0.04 35 1 -0.01 -0.03 -0.03 -0.02 -0.19 -0.14 0.03 0.22 0.16 36 1 -0.01 0.00 0.01 -0.03 -0.07 0.02 0.05 0.07 -0.05 37 1 -0.01 -0.01 -0.00 -0.05 -0.02 0.08 0.06 0.01 -0.11 38 1 -0.01 -0.00 -0.01 -0.04 -0.04 -0.08 0.06 0.06 0.10 39 1 -0.00 -0.00 -0.00 0.04 0.02 0.04 -0.03 -0.01 -0.03 40 1 -0.01 -0.01 -0.00 -0.04 0.06 0.02 0.07 -0.05 -0.01 41 1 -0.01 -0.00 -0.00 0.07 0.01 0.03 -0.04 -0.00 -0.02 42 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.03 0.01 43 1 0.04 0.02 0.13 0.00 0.15 -0.05 0.02 -0.14 -0.04 44 1 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 45 1 -0.15 -0.05 0.00 0.04 0.39 0.20 0.26 -0.15 0.03 46 1 -0.12 -0.07 0.08 -0.08 0.34 0.24 0.01 -0.23 0.14 47 1 -0.36 -0.11 0.13 -0.06 0.26 -0.05 0.02 0.03 -0.33 48 1 -0.35 -0.10 0.13 -0.15 0.21 -0.01 -0.18 -0.04 -0.23 40 41 42 A A A Frequencies -- 578.0070 603.3006 615.4164 Red. masses -- 3.9968 3.7402 5.5558 Frc consts -- 0.7867 0.8021 1.2398 IR Inten -- 6.4804 8.1079 1.3347 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.09 -0.01 -0.01 0.04 -0.06 -0.04 0.11 2 9 -0.01 -0.03 0.07 -0.05 -0.02 0.12 -0.00 -0.06 -0.00 3 9 -0.02 0.01 -0.03 0.01 0.01 -0.08 -0.02 0.05 -0.00 4 8 -0.01 0.05 -0.02 -0.08 -0.05 0.04 -0.01 0.02 0.04 5 7 -0.00 -0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 6 7 -0.00 0.06 0.06 0.01 0.01 -0.03 0.05 0.03 -0.15 7 7 0.00 0.02 0.02 -0.02 -0.03 -0.04 0.02 0.05 0.04 8 7 -0.02 0.01 -0.01 0.02 0.00 0.01 -0.03 -0.00 -0.03 9 7 0.01 -0.07 -0.00 0.01 0.00 -0.00 0.05 0.02 -0.02 10 6 0.02 -0.06 -0.02 0.01 0.03 0.08 0.02 -0.12 -0.01 11 6 -0.03 -0.14 0.15 0.04 0.02 -0.03 0.19 -0.03 0.06 12 6 0.00 -0.05 -0.05 0.04 0.08 0.15 -0.02 -0.09 -0.09 13 6 0.02 0.03 -0.03 0.05 0.03 -0.08 0.03 -0.05 -0.02 14 6 0.00 0.04 0.06 0.01 -0.02 -0.02 0.01 0.04 0.04 15 6 0.03 -0.15 0.03 0.02 0.02 -0.02 0.12 0.11 -0.03 16 6 0.06 0.10 0.03 0.18 -0.05 -0.00 -0.01 0.30 0.05 17 6 -0.05 0.00 -0.04 -0.13 0.01 -0.11 -0.01 0.00 -0.00 18 6 0.01 0.03 0.05 -0.00 -0.00 -0.02 -0.01 -0.02 -0.09 19 6 0.08 -0.01 -0.02 0.18 0.04 -0.02 0.04 0.00 -0.01 20 6 -0.05 -0.01 -0.03 -0.14 -0.01 -0.07 -0.02 0.04 0.01 21 6 -0.00 0.03 0.01 -0.01 -0.04 -0.03 0.02 0.05 0.02 22 6 0.01 -0.00 0.05 -0.01 0.00 -0.02 -0.06 0.01 -0.10 23 6 -0.01 -0.02 -0.01 -0.02 0.03 0.03 0.03 -0.24 -0.04 24 6 0.02 -0.12 -0.08 -0.01 0.00 0.01 -0.02 0.00 0.03 25 6 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.03 -0.02 -0.01 -0.00 0.01 -0.06 -0.01 0.05 27 6 -0.02 0.05 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.03 28 6 0.03 -0.01 0.02 -0.01 -0.00 -0.00 -0.07 -0.02 -0.00 29 6 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.01 30 6 0.04 -0.17 -0.04 -0.00 0.01 -0.00 -0.00 0.02 -0.01 31 6 -0.07 0.18 0.02 0.01 0.00 -0.01 0.02 0.02 -0.04 32 1 -0.05 -0.09 0.16 0.07 -0.02 -0.02 0.27 -0.04 0.12 33 1 0.00 -0.05 -0.07 0.04 0.09 0.13 -0.01 -0.08 -0.20 34 1 0.02 -0.05 -0.04 0.02 0.15 0.18 0.08 -0.06 -0.04 35 1 0.01 0.28 0.19 -0.01 -0.09 -0.07 -0.07 0.02 -0.05 36 1 0.03 0.13 -0.03 -0.01 -0.03 0.02 -0.09 0.26 0.19 37 1 0.05 -0.01 -0.19 -0.02 -0.01 0.04 -0.12 -0.06 -0.13 38 1 -0.00 0.06 0.13 -0.53 -0.16 -0.32 -0.30 -0.04 -0.03 39 1 -0.06 -0.02 -0.06 -0.21 -0.02 -0.20 -0.04 0.04 -0.02 40 1 0.12 -0.09 -0.00 0.26 0.09 0.08 0.07 -0.04 0.01 41 1 -0.08 -0.00 -0.02 -0.24 -0.09 -0.05 -0.06 0.34 0.07 42 1 0.00 0.06 0.02 -0.04 -0.10 -0.08 0.06 0.14 0.09 43 1 -0.02 -0.21 0.08 0.01 0.03 -0.04 0.01 0.14 -0.17 44 1 -0.02 -0.01 -0.02 0.03 0.05 0.05 -0.01 -0.01 -0.03 45 1 -0.08 0.33 0.10 -0.00 -0.01 0.00 -0.03 -0.06 0.03 46 1 -0.05 0.33 0.06 -0.00 -0.01 0.01 0.00 -0.03 0.02 47 1 -0.03 0.28 0.16 -0.02 -0.02 -0.00 -0.08 -0.07 -0.00 48 1 0.02 0.26 0.12 -0.02 -0.01 -0.00 -0.06 -0.05 -0.01 43 44 45 A A A Frequencies -- 631.3317 636.8145 655.0886 Red. masses -- 5.1186 3.6756 1.2835 Frc consts -- 1.2020 0.8782 0.3245 IR Inten -- 1.4750 10.7501 70.8268 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 0.11 -0.01 -0.02 0.00 -0.00 -0.01 0.01 2 9 0.02 0.03 0.01 -0.02 0.03 0.01 -0.01 -0.01 0.02 3 9 0.09 -0.02 0.03 -0.05 -0.04 -0.03 0.01 0.00 -0.01 4 8 0.03 -0.00 -0.01 -0.04 0.02 0.01 -0.05 -0.01 -0.02 5 7 -0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.00 0.00 -0.01 6 7 0.06 0.05 -0.12 0.01 0.00 -0.02 0.01 0.01 -0.01 7 7 -0.00 -0.01 -0.00 0.03 0.05 0.04 -0.01 -0.00 -0.01 8 7 0.01 0.00 0.01 -0.03 -0.00 -0.02 0.02 0.01 0.02 9 7 0.04 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 10 6 0.00 0.03 -0.01 -0.00 -0.09 -0.01 -0.00 0.01 0.03 11 6 0.13 0.04 0.01 0.03 -0.09 0.06 0.01 -0.02 0.01 12 6 -0.00 0.01 -0.02 -0.01 -0.08 -0.07 0.02 0.04 0.04 13 6 -0.11 0.03 -0.00 0.05 0.04 0.01 -0.01 0.01 -0.02 14 6 0.03 0.05 0.06 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 15 6 0.17 -0.20 -0.11 -0.01 0.17 0.04 0.01 0.03 -0.01 16 6 -0.09 -0.12 0.02 0.08 -0.04 -0.03 0.01 0.01 0.00 17 6 -0.06 0.05 -0.04 0.02 0.09 0.04 -0.01 -0.04 -0.04 18 6 -0.03 0.15 -0.03 0.03 -0.10 -0.03 0.01 -0.03 -0.01 19 6 -0.09 -0.07 0.03 0.08 -0.06 -0.04 0.01 0.01 0.01 20 6 -0.03 -0.07 -0.09 0.04 -0.12 0.03 -0.03 0.02 -0.01 21 6 -0.00 -0.01 0.00 0.02 0.05 0.03 -0.00 -0.02 -0.01 22 6 -0.03 -0.04 -0.07 -0.01 0.02 -0.01 -0.00 0.01 -0.00 23 6 0.02 0.22 0.04 -0.08 0.27 0.05 0.01 -0.03 0.00 24 6 -0.00 -0.04 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 26 6 -0.05 -0.07 0.04 -0.01 0.03 0.01 -0.01 0.00 0.01 27 6 0.03 -0.03 0.02 -0.01 0.02 0.00 0.01 0.01 0.00 28 6 -0.09 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 29 6 -0.01 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 30 6 0.00 -0.05 -0.03 -0.00 0.03 0.01 -0.00 0.01 0.00 31 6 0.01 0.04 -0.04 0.01 -0.01 -0.01 -0.00 0.00 -0.01 32 1 0.17 0.05 0.06 0.07 -0.09 0.09 0.03 -0.04 0.02 33 1 -0.00 0.00 0.02 -0.01 -0.06 -0.13 0.01 0.06 0.06 34 1 -0.02 -0.02 -0.04 0.05 -0.06 -0.04 0.02 0.06 0.04 35 1 0.00 -0.01 0.00 -0.04 0.07 0.01 0.00 -0.01 -0.01 36 1 -0.01 0.09 0.12 -0.04 0.13 0.02 -0.00 0.00 -0.01 37 1 -0.01 0.03 0.06 -0.05 -0.08 -0.18 -0.01 -0.03 -0.03 38 1 0.23 0.04 0.08 0.07 0.05 0.20 0.79 0.18 0.52 39 1 0.00 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.05 -0.01 40 1 -0.19 -0.22 -0.11 0.21 -0.32 -0.01 0.02 0.02 0.02 41 1 -0.06 -0.41 -0.12 0.15 -0.53 -0.07 -0.09 0.09 0.01 42 1 -0.01 -0.02 -0.01 0.07 0.12 0.08 -0.02 -0.06 -0.03 43 1 0.11 -0.34 -0.19 -0.06 0.29 0.03 -0.01 0.08 0.01 44 1 -0.00 -0.01 -0.00 -0.04 -0.02 -0.04 -0.04 -0.02 -0.02 45 1 -0.05 0.06 0.09 -0.01 -0.06 -0.03 -0.01 -0.02 0.00 46 1 0.01 0.06 0.06 0.00 -0.04 -0.02 0.01 -0.01 -0.01 47 1 -0.12 0.14 0.08 0.01 -0.12 -0.04 -0.01 -0.03 -0.01 48 1 -0.07 0.14 0.05 0.01 -0.10 -0.03 0.01 -0.02 -0.02 46 47 48 A A A Frequencies -- 659.6379 675.7939 686.7090 Red. masses -- 7.2447 3.7263 3.6757 Frc consts -- 1.8573 1.0027 1.0213 IR Inten -- 0.5139 25.7339 3.7951 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.00 0.03 2 9 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 9 -0.02 -0.00 -0.00 0.03 0.00 0.02 -0.09 -0.01 -0.03 4 8 0.00 0.00 0.01 0.06 0.03 -0.04 -0.06 -0.04 0.08 5 7 0.00 -0.00 0.00 0.16 0.14 0.16 0.05 0.05 0.05 6 7 0.01 -0.04 0.07 -0.01 0.05 0.00 0.03 -0.10 -0.03 7 7 0.00 0.00 0.00 -0.10 -0.06 -0.06 0.02 0.02 0.02 8 7 -0.00 -0.00 -0.00 0.07 0.14 0.08 0.09 0.09 0.08 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 -0.01 0.03 -0.04 -0.03 -0.09 -0.00 -0.01 11 6 -0.04 0.00 -0.01 0.03 -0.09 0.07 -0.04 0.09 -0.06 12 6 -0.01 -0.01 -0.01 0.05 -0.05 0.01 -0.06 -0.05 -0.11 13 6 0.02 0.01 0.01 -0.02 -0.02 0.00 0.06 -0.01 -0.01 14 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 15 6 -0.04 0.03 0.04 0.01 0.05 0.04 -0.01 0.01 -0.05 16 6 0.02 -0.01 -0.01 -0.05 0.01 0.02 0.09 0.05 -0.02 17 6 0.02 -0.00 0.01 -0.01 0.02 0.00 0.08 0.02 0.03 18 6 0.00 0.00 0.04 0.02 -0.10 -0.03 -0.04 0.17 0.04 19 6 0.02 0.01 -0.01 -0.06 -0.02 0.01 0.10 0.01 -0.03 20 6 0.02 0.00 0.02 -0.00 -0.01 -0.03 0.06 -0.02 0.08 21 6 0.00 0.00 0.00 -0.13 -0.10 -0.13 -0.07 -0.07 -0.06 22 6 0.02 -0.02 0.06 -0.01 0.01 -0.01 0.00 -0.02 0.00 23 6 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.05 0.00 0.01 24 6 0.04 -0.03 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 25 6 0.00 0.00 0.00 -0.04 -0.00 -0.03 -0.06 -0.07 -0.06 26 6 -0.15 -0.13 0.27 -0.01 0.03 0.02 0.01 -0.05 -0.03 27 6 0.36 0.04 0.03 -0.00 0.02 0.01 -0.00 -0.05 -0.01 28 6 -0.30 -0.04 -0.01 -0.00 -0.02 -0.01 0.00 0.04 0.01 29 6 0.19 0.13 -0.25 0.00 -0.02 -0.01 -0.01 0.03 0.02 30 6 -0.03 0.01 -0.07 -0.01 0.03 0.01 0.01 -0.05 -0.02 31 6 -0.14 0.06 -0.21 0.00 -0.00 -0.01 0.00 0.01 0.01 32 1 -0.06 0.00 -0.03 0.03 -0.06 0.08 -0.01 0.04 -0.06 33 1 -0.00 -0.01 -0.02 0.07 -0.17 0.08 -0.03 -0.13 -0.25 34 1 0.00 -0.01 -0.00 -0.01 -0.08 -0.02 0.07 -0.03 -0.05 35 1 0.00 -0.01 -0.00 -0.03 0.11 0.04 0.03 -0.09 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.12 0.02 0.02 -0.10 -0.02 37 1 0.01 0.00 0.01 -0.02 -0.07 -0.18 0.01 0.08 0.17 38 1 -0.13 -0.03 -0.08 -0.19 -0.01 -0.08 0.14 0.00 0.14 39 1 0.01 -0.01 0.00 0.00 -0.00 0.01 0.05 0.04 0.02 40 1 0.03 0.03 0.02 -0.11 -0.06 -0.05 0.23 -0.04 0.08 41 1 0.04 0.02 0.01 -0.01 -0.05 -0.03 0.14 -0.01 0.06 42 1 0.00 0.01 0.01 -0.43 -0.36 -0.39 -0.22 -0.23 -0.20 43 1 -0.06 0.01 0.13 -0.06 0.25 0.03 0.10 -0.38 -0.06 44 1 0.01 0.00 0.00 -0.10 -0.09 -0.11 -0.19 -0.22 -0.19 45 1 -0.07 -0.11 0.28 -0.01 -0.04 -0.01 0.00 0.05 0.01 46 1 0.33 0.03 0.08 0.00 -0.02 -0.01 -0.01 0.02 0.01 47 1 -0.26 -0.00 -0.06 0.01 -0.10 -0.04 -0.02 0.18 0.07 48 1 0.13 0.13 -0.25 0.02 -0.08 -0.04 -0.04 0.15 0.07 49 50 51 A A A Frequencies -- 702.0317 713.2418 720.5212 Red. masses -- 3.9701 5.7691 4.6939 Frc consts -- 1.1528 1.7291 1.4357 IR Inten -- 27.1989 4.6863 3.0193 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.01 0.05 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.02 0.02 3 9 0.03 0.01 0.01 0.07 0.01 0.02 -0.04 -0.00 -0.00 4 8 0.02 -0.00 -0.01 0.04 0.04 -0.08 0.01 0.02 0.00 5 7 -0.11 -0.09 -0.10 -0.03 -0.04 -0.04 0.01 -0.01 0.01 6 7 -0.02 0.06 0.02 0.01 -0.22 -0.03 0.07 0.03 -0.06 7 7 0.18 0.15 0.13 0.03 0.04 0.02 -0.01 0.01 0.01 8 7 0.13 0.10 0.11 0.01 0.02 0.02 -0.02 0.01 -0.01 9 7 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.01 10 6 0.04 0.02 0.02 0.09 -0.04 0.01 -0.04 -0.00 -0.02 11 6 0.01 0.00 0.00 0.06 -0.12 0.07 -0.05 -0.09 0.06 12 6 -0.03 0.06 0.02 0.06 0.03 0.11 0.00 -0.09 -0.07 13 6 -0.02 0.03 0.01 -0.03 0.00 0.01 -0.05 0.34 0.05 14 6 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.01 0.02 15 6 0.01 -0.06 0.01 -0.07 0.29 0.13 0.05 0.04 -0.07 16 6 -0.02 -0.03 0.00 -0.05 -0.02 0.01 0.06 -0.27 -0.05 17 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.06 -0.09 -0.03 18 6 0.02 -0.08 -0.02 -0.08 0.24 0.03 0.04 0.00 0.01 19 6 -0.02 0.01 0.01 -0.06 -0.01 0.01 -0.00 0.08 0.02 20 6 -0.03 0.02 -0.03 -0.06 0.01 -0.06 0.01 0.14 0.05 21 6 -0.01 -0.05 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.00 22 6 -0.00 0.02 0.00 0.01 -0.09 -0.03 0.00 -0.03 -0.00 23 6 0.02 -0.02 -0.01 0.03 0.00 -0.01 0.01 -0.13 -0.02 24 6 0.00 -0.02 -0.01 -0.02 0.10 0.04 0.00 0.02 0.00 25 6 -0.13 -0.17 -0.12 -0.03 -0.02 -0.02 -0.01 0.02 -0.00 26 6 -0.01 0.03 0.01 0.04 -0.11 -0.05 -0.02 -0.02 0.01 27 6 0.00 0.03 0.01 0.02 -0.11 -0.03 -0.02 -0.02 -0.02 28 6 0.00 -0.02 -0.01 0.01 0.09 0.03 -0.02 0.01 0.02 29 6 0.01 -0.02 -0.01 -0.02 0.08 0.04 -0.02 0.01 0.01 30 6 -0.01 0.03 0.01 0.02 -0.14 -0.06 0.00 -0.03 -0.01 31 6 -0.00 -0.01 -0.00 -0.00 0.03 0.03 0.01 0.01 -0.01 32 1 -0.01 0.01 -0.01 0.04 -0.10 0.06 0.04 -0.07 0.15 33 1 -0.06 0.19 0.06 0.03 0.13 0.23 0.01 -0.12 -0.05 34 1 -0.05 0.07 0.01 -0.04 0.04 0.08 -0.01 -0.13 -0.09 35 1 -0.00 -0.00 -0.00 -0.08 0.05 -0.05 0.03 0.17 0.14 36 1 0.00 -0.00 0.01 -0.08 0.17 0.07 0.05 0.02 -0.10 37 1 0.01 0.00 0.00 -0.07 -0.15 -0.28 0.05 -0.04 -0.14 38 1 -0.23 -0.06 -0.19 -0.08 0.02 -0.03 -0.09 -0.00 -0.03 39 1 -0.03 -0.07 -0.02 -0.06 -0.03 0.00 0.12 -0.42 -0.08 40 1 -0.07 0.05 -0.02 -0.15 0.00 -0.06 -0.03 0.48 0.12 41 1 -0.05 -0.01 -0.02 -0.10 -0.01 -0.05 0.06 -0.04 0.02 42 1 -0.03 -0.12 -0.05 0.02 0.01 -0.00 -0.02 0.04 -0.00 43 1 -0.03 0.13 0.02 -0.01 0.00 -0.02 -0.03 0.20 0.01 44 1 -0.42 -0.47 -0.38 -0.09 -0.07 -0.07 0.01 0.01 -0.01 45 1 -0.00 -0.01 -0.00 0.04 -0.04 -0.02 -0.04 -0.05 -0.01 46 1 0.00 0.01 0.00 0.01 -0.08 -0.01 -0.02 -0.03 -0.01 47 1 0.01 -0.09 -0.04 -0.02 0.34 0.11 -0.03 0.03 0.04 48 1 0.02 -0.09 -0.04 -0.07 0.33 0.13 -0.02 0.05 0.02 52 53 54 A A A Frequencies -- 733.2238 754.7639 770.2677 Red. masses -- 1.8118 6.9259 4.0906 Frc consts -- 0.5739 2.3246 1.4299 IR Inten -- 23.4161 2.4157 25.9946 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.06 2 9 -0.00 -0.00 0.00 -0.03 0.04 -0.20 -0.01 0.00 -0.05 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.00 0.03 0.00 0.00 4 8 -0.00 -0.01 0.01 -0.02 -0.02 0.05 0.06 0.04 -0.05 5 7 -0.00 0.01 0.00 0.03 -0.01 0.02 -0.03 0.07 -0.00 6 7 -0.01 0.07 0.01 -0.02 0.01 0.02 0.10 0.01 -0.09 7 7 0.00 -0.01 -0.00 -0.03 0.01 -0.00 0.03 -0.06 -0.01 8 7 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.07 0.02 9 7 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.05 0.05 -0.02 11 6 -0.02 0.02 -0.01 0.02 0.06 -0.05 -0.18 -0.12 0.09 12 6 -0.02 0.02 -0.01 0.03 -0.12 -0.06 -0.13 0.20 -0.04 13 6 0.01 -0.04 -0.01 0.02 0.03 0.18 0.02 -0.07 0.03 14 6 -0.00 0.01 0.01 0.00 0.03 0.02 -0.03 -0.07 -0.04 15 6 0.01 -0.07 -0.03 -0.01 -0.04 0.01 0.02 0.09 -0.14 16 6 0.00 0.03 0.00 0.07 -0.02 -0.05 0.01 0.04 0.00 17 6 0.01 0.01 -0.00 -0.32 -0.14 0.36 -0.06 -0.02 0.11 18 6 0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.05 0.05 0.04 19 6 0.01 -0.01 -0.00 0.16 0.06 -0.13 0.04 0.01 -0.03 20 6 0.01 -0.01 0.00 -0.17 -0.01 -0.02 -0.01 -0.03 0.01 21 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.00 -0.05 0.05 22 6 0.03 -0.10 -0.02 0.00 -0.00 -0.00 0.01 -0.02 0.03 23 6 -0.01 0.01 0.00 0.04 -0.00 -0.03 0.00 0.03 -0.01 24 6 -0.01 0.09 0.03 -0.01 0.01 0.01 0.03 -0.04 -0.03 25 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 -0.05 0.02 26 6 0.01 -0.04 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.03 27 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 -0.04 0.02 -0.02 28 6 -0.01 0.06 0.02 0.00 0.01 -0.00 -0.01 -0.04 0.02 29 6 -0.01 0.06 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.02 -0.11 -0.04 0.01 -0.02 -0.01 -0.02 0.04 0.02 31 6 -0.00 0.03 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 32 1 -0.03 0.03 -0.01 -0.00 0.04 -0.08 -0.07 -0.03 0.23 33 1 -0.02 0.01 -0.03 0.04 -0.17 -0.03 -0.13 0.21 -0.05 34 1 -0.00 0.02 -0.01 0.02 -0.17 -0.09 -0.10 0.25 -0.00 35 1 0.03 0.00 0.03 -0.00 -0.07 -0.04 0.09 0.27 0.25 36 1 0.03 -0.06 -0.04 -0.01 -0.01 0.07 0.13 -0.15 -0.37 37 1 0.03 0.04 0.07 -0.02 0.06 0.13 0.15 -0.06 -0.21 38 1 -0.00 -0.01 -0.02 0.19 0.03 0.16 -0.11 0.00 -0.15 39 1 0.00 0.06 0.00 -0.30 -0.16 0.38 -0.07 0.10 0.13 40 1 0.02 -0.05 -0.00 0.20 0.10 -0.09 0.06 -0.06 -0.04 41 1 0.01 0.02 0.01 0.03 0.01 -0.08 0.05 0.12 0.01 42 1 0.01 -0.01 0.01 -0.04 0.05 -0.02 0.04 -0.12 0.03 43 1 -0.18 0.86 0.13 -0.02 0.07 0.01 0.01 0.01 0.03 44 1 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 -0.03 0.05 45 1 0.01 -0.21 -0.07 0.02 -0.03 -0.02 -0.08 0.09 0.07 46 1 0.02 -0.14 -0.05 0.02 -0.03 -0.01 -0.06 0.09 0.03 47 1 -0.01 0.11 0.04 0.01 0.01 -0.01 -0.02 -0.02 0.03 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 774.0580 784.1368 785.4129 Red. masses -- 2.4842 5.7388 4.7652 Frc consts -- 0.8770 2.0790 1.7319 IR Inten -- 25.7572 4.1403 2.9462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.06 -0.00 -0.06 0.01 0.01 -0.04 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.03 5 7 0.00 0.00 0.00 -0.01 0.07 0.01 -0.01 0.11 0.02 6 7 -0.01 -0.05 0.02 -0.05 -0.03 0.15 -0.05 0.00 -0.01 7 7 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 8 7 -0.00 -0.00 -0.00 0.03 -0.05 0.01 0.05 -0.08 0.01 9 7 0.01 0.01 -0.00 0.13 0.04 -0.06 -0.09 -0.03 0.04 10 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 11 6 0.04 0.02 -0.01 0.12 -0.00 0.01 0.19 -0.03 0.04 12 6 -0.01 -0.01 -0.02 -0.12 0.11 -0.11 -0.19 0.18 -0.16 13 6 -0.00 0.02 0.00 -0.01 0.04 0.01 -0.01 0.07 0.02 14 6 0.01 0.01 0.00 0.02 -0.02 -0.02 0.04 -0.03 -0.02 15 6 -0.01 -0.00 0.04 -0.01 -0.05 0.19 0.03 -0.03 0.10 16 6 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 17 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 18 6 -0.04 0.18 0.02 0.10 0.01 -0.10 -0.10 -0.04 -0.00 19 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.04 0.01 21 6 -0.00 0.00 0.00 -0.01 -0.03 0.04 -0.01 -0.04 0.07 22 6 0.04 -0.15 -0.04 0.03 0.07 -0.12 -0.04 -0.01 0.01 23 6 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.00 24 6 0.03 -0.15 -0.06 0.13 0.08 -0.05 -0.10 -0.02 0.05 25 6 0.00 0.00 0.00 0.05 -0.03 0.02 0.07 -0.05 0.02 26 6 0.00 0.04 0.03 0.03 -0.08 0.22 -0.01 0.05 -0.15 27 6 -0.02 0.04 0.01 -0.16 0.01 -0.12 0.12 -0.02 0.10 28 6 0.02 -0.08 -0.02 0.02 -0.03 0.16 -0.00 0.05 -0.11 29 6 -0.00 -0.07 -0.03 -0.13 0.04 -0.09 0.09 -0.01 0.08 30 6 -0.03 0.13 0.05 -0.07 -0.06 0.02 0.05 0.01 -0.03 31 6 0.02 -0.04 -0.01 0.09 0.05 -0.04 -0.07 -0.02 0.04 32 1 0.02 -0.00 -0.05 0.04 -0.09 -0.11 0.17 -0.14 -0.02 33 1 -0.00 -0.01 -0.02 -0.11 0.09 -0.13 -0.18 0.16 -0.18 34 1 -0.00 -0.01 -0.02 -0.08 0.13 -0.09 -0.13 0.21 -0.13 35 1 -0.02 -0.06 -0.06 -0.08 -0.16 -0.19 -0.09 -0.14 -0.21 36 1 -0.03 0.03 0.08 -0.09 0.10 0.19 -0.11 0.18 0.25 37 1 -0.03 0.01 0.04 -0.10 -0.08 -0.05 -0.12 -0.13 -0.14 38 1 0.04 0.00 0.03 0.03 -0.00 0.01 0.01 0.00 -0.01 39 1 0.01 -0.03 -0.01 0.02 -0.11 -0.00 0.04 -0.19 -0.01 40 1 0.00 0.01 0.01 0.02 0.05 0.01 0.02 0.07 0.02 41 1 -0.00 -0.02 -0.00 0.03 -0.10 -0.02 0.04 -0.17 -0.03 42 1 -0.01 -0.00 -0.00 -0.01 -0.11 0.01 -0.01 -0.16 0.01 43 1 -0.17 0.74 0.11 0.03 -0.22 -0.11 -0.00 0.03 -0.02 44 1 0.00 0.00 0.00 0.06 -0.01 0.04 0.08 -0.02 0.06 45 1 -0.06 0.32 0.15 -0.16 -0.23 0.16 0.16 0.06 -0.15 46 1 -0.08 0.32 0.14 -0.29 -0.20 0.06 0.21 0.02 -0.05 47 1 0.02 -0.01 -0.01 0.10 -0.03 0.04 -0.05 0.01 -0.05 48 1 -0.01 -0.01 -0.00 -0.02 0.01 -0.11 0.00 -0.03 0.07 58 59 60 A A A Frequencies -- 839.2000 848.4681 848.7703 Red. masses -- 1.3920 1.4427 1.4309 Frc consts -- 0.5776 0.6119 0.6073 IR Inten -- 0.7322 12.6715 56.2711 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 3 9 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 4 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 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 -0.01 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 11 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 12 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 13 6 0.01 -0.06 -0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 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 -0.01 0.01 16 6 -0.01 0.06 0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 17 6 -0.01 0.06 0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 18 6 0.00 -0.00 0.01 -0.01 0.04 0.00 0.01 -0.04 -0.01 19 6 0.02 -0.11 -0.02 0.01 -0.08 -0.02 0.01 -0.07 -0.01 20 6 -0.02 0.08 0.01 0.01 -0.07 -0.01 0.01 -0.06 -0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.02 0.01 -0.01 23 6 0.00 -0.01 -0.00 -0.01 0.07 0.01 -0.01 0.07 0.01 24 6 0.00 0.00 -0.00 0.01 -0.05 -0.02 -0.01 0.06 0.02 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 -0.01 0.08 0.02 0.01 -0.08 -0.03 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 28 6 0.00 -0.00 0.00 -0.01 0.06 0.02 0.01 -0.07 -0.02 29 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.02 0.01 30 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.03 0.01 31 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 32 1 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 33 1 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 34 1 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 35 1 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 36 1 0.01 -0.03 -0.03 -0.01 0.01 0.02 -0.01 0.02 0.02 37 1 0.01 0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 38 1 0.06 0.02 0.05 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 39 1 0.07 -0.37 -0.06 -0.03 0.16 0.02 -0.02 0.14 0.02 40 1 -0.10 0.64 0.12 -0.08 0.52 0.10 -0.07 0.45 0.08 41 1 0.08 -0.58 -0.11 -0.07 0.44 0.08 -0.06 0.40 0.07 42 1 0.06 0.06 0.05 0.06 0.08 0.06 0.05 0.06 0.05 43 1 -0.01 -0.00 0.01 0.04 -0.02 -0.02 -0.04 0.03 0.01 44 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 45 1 -0.01 0.01 0.01 0.07 -0.42 -0.18 -0.07 0.47 0.19 46 1 -0.00 0.00 -0.00 -0.01 0.12 0.05 0.02 -0.14 -0.05 47 1 0.00 0.01 0.00 0.06 -0.40 -0.16 -0.07 0.45 0.17 48 1 0.00 0.00 -0.00 -0.03 0.11 0.05 0.02 -0.14 -0.05 61 62 63 A A A Frequencies -- 855.9652 875.9868 881.1378 Red. masses -- 1.4207 1.6502 3.9406 Frc consts -- 0.6133 0.7461 1.8026 IR Inten -- 9.1441 24.3457 18.3157 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.13 -0.03 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.02 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.08 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 11 6 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.06 0.01 -0.00 12 6 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 13 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 16 6 0.00 -0.01 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 0.01 18 6 0.00 0.00 -0.00 -0.01 -0.07 0.00 0.13 0.00 -0.08 19 6 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.08 -0.00 0.02 0.29 0.10 -0.09 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.09 0.04 0.02 0.08 0.01 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 0.01 -0.02 0.01 -0.04 -0.01 -0.07 27 6 0.00 0.00 0.00 0.00 -0.08 -0.06 0.05 -0.07 0.08 28 6 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.11 -0.01 -0.08 29 6 0.00 0.00 0.00 0.01 -0.10 -0.07 0.02 -0.11 0.10 30 6 0.00 0.00 -0.00 -0.02 0.06 0.03 0.01 0.05 0.00 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 -0.00 32 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.09 0.04 -0.01 33 1 0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 34 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.03 35 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.03 0.03 0.05 36 1 -0.00 0.01 0.01 -0.01 0.02 0.03 0.03 -0.09 -0.11 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.02 0.01 38 1 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 39 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 40 1 0.03 -0.17 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.02 -0.06 -0.01 42 1 0.51 0.61 0.53 0.00 0.01 0.01 -0.01 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.12 -0.08 0.05 0.50 0.08 -0.25 44 1 0.06 0.07 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 45 1 -0.00 0.01 0.00 -0.01 0.02 0.03 0.02 0.14 -0.03 46 1 0.00 -0.00 -0.00 -0.10 0.53 0.17 0.02 0.26 0.18 47 1 -0.00 0.01 0.00 0.03 0.04 0.01 -0.19 0.12 0.06 48 1 -0.00 -0.01 -0.00 -0.09 0.72 0.24 -0.18 0.34 0.27 64 65 66 A A A Frequencies -- 908.0318 916.2969 928.9148 Red. masses -- 1.4233 2.3113 5.0330 Frc consts -- 0.6914 1.1433 2.5587 IR Inten -- 4.7482 6.7737 3.8615 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 0.09 0.03 -0.11 0.01 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.02 -0.23 7 7 0.03 0.02 0.01 0.02 0.01 -0.05 0.00 0.00 -0.01 8 7 0.01 0.03 0.02 -0.02 -0.00 0.01 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.02 -0.01 -0.00 -0.14 -0.04 -0.02 -0.01 -0.02 -0.00 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.01 12 6 -0.02 -0.01 0.03 -0.11 -0.04 0.18 -0.03 -0.00 0.02 13 6 -0.00 0.00 -0.00 -0.04 0.02 -0.00 -0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.03 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.04 16 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.17 -0.06 0.08 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 0.32 0.03 0.26 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 -0.08 -0.02 0.04 25 6 -0.10 -0.11 -0.09 0.01 0.03 0.03 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.11 -0.03 0.07 29 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.05 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 32 1 0.01 -0.01 -0.01 0.06 -0.11 -0.04 0.02 -0.12 -0.09 33 1 -0.01 -0.00 -0.08 -0.05 -0.03 -0.49 -0.02 0.01 -0.08 34 1 0.07 0.03 0.08 0.41 0.24 0.50 0.07 0.04 0.07 35 1 -0.01 -0.00 -0.01 -0.04 -0.04 -0.06 -0.05 -0.11 -0.14 36 1 -0.01 0.01 0.02 -0.04 0.10 0.14 -0.07 0.13 0.23 37 1 -0.01 -0.00 0.00 -0.06 -0.01 0.01 -0.10 -0.01 0.05 38 1 0.01 0.00 -0.02 0.09 0.04 -0.09 -0.00 0.01 -0.00 39 1 0.00 -0.01 0.01 0.04 -0.02 0.07 0.01 -0.02 0.00 40 1 0.01 0.01 0.00 0.08 0.02 0.02 0.01 0.00 0.00 41 1 0.01 0.00 0.00 0.07 0.06 0.03 -0.00 0.04 0.01 42 1 -0.05 -0.08 -0.07 0.09 -0.01 -0.01 0.01 -0.01 0.00 43 1 -0.01 0.00 -0.00 -0.06 0.00 -0.00 0.62 0.10 0.03 44 1 0.53 0.60 0.53 -0.19 -0.13 -0.11 -0.02 -0.01 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.09 -0.02 0.07 46 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.15 0.13 0.04 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.09 0.09 -0.12 67 68 69 A A A Frequencies -- 971.7299 977.7299 981.2130 Red. masses -- 1.3300 3.0864 1.8626 Frc consts -- 0.7399 1.7384 1.0566 IR Inten -- 0.1096 3.4863 12.6694 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 0.01 0.00 -0.02 0.01 -0.01 -0.00 5 7 0.00 -0.00 -0.00 -0.04 0.02 0.06 -0.03 -0.01 0.03 6 7 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.10 0.08 0.01 -0.06 0.05 0.01 8 7 -0.00 0.00 0.00 0.21 -0.14 -0.06 0.12 -0.07 -0.04 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.05 -0.10 -0.00 -0.04 0.05 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.01 0.00 0.02 12 6 0.00 -0.00 0.00 -0.02 0.00 0.02 0.01 -0.03 0.02 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.01 -0.02 -0.01 15 6 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 17 6 0.00 -0.00 -0.00 -0.02 0.09 0.02 0.02 -0.12 -0.02 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 20 6 0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 0.07 0.04 21 6 0.00 0.00 -0.00 -0.03 -0.07 0.11 -0.01 -0.04 0.05 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.02 0.12 -0.12 -0.02 0.07 -0.07 26 6 -0.02 0.10 0.04 -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 0.02 -0.11 -0.05 -0.01 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.01 -0.03 -0.08 -0.09 0.02 0.00 0.03 33 1 0.00 -0.00 0.00 -0.03 0.06 0.01 0.01 -0.04 -0.02 34 1 -0.00 -0.00 -0.00 0.03 0.04 0.05 0.04 -0.07 0.01 35 1 0.00 0.01 0.00 0.02 -0.05 0.00 -0.02 0.01 -0.02 36 1 0.00 -0.00 -0.01 -0.01 -0.03 0.05 -0.01 0.04 0.01 37 1 0.00 -0.00 -0.01 -0.02 0.11 0.19 -0.01 -0.05 -0.08 38 1 0.00 -0.00 -0.00 -0.06 0.01 0.16 -0.03 -0.02 -0.10 39 1 -0.00 0.00 0.00 0.12 -0.62 -0.09 -0.17 0.77 0.10 40 1 0.00 0.00 0.00 -0.00 -0.06 0.00 -0.03 0.08 -0.02 41 1 0.00 -0.00 -0.00 -0.09 0.38 0.06 0.09 -0.44 -0.06 42 1 0.00 -0.00 -0.00 -0.24 0.11 0.09 -0.15 0.07 0.04 43 1 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.15 0.21 -0.04 -0.09 0.12 -0.03 45 1 0.08 -0.60 -0.24 -0.00 -0.01 -0.01 0.00 0.00 0.00 46 1 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 47 1 -0.11 0.68 0.26 -0.02 0.01 0.00 0.01 -0.00 -0.00 48 1 -0.01 0.03 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 995.9337 1001.3914 1004.5633 Red. masses -- 2.3435 2.5907 1.3282 Frc consts -- 1.3696 1.5306 0.7897 IR Inten -- 9.6942 24.8174 0.4081 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.01 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 -0.02 0.02 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.02 0.03 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 8 7 0.03 -0.01 -0.02 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 -0.08 0.15 -0.01 0.02 0.03 0.00 -0.00 0.00 0.00 11 6 0.04 0.09 0.09 0.02 0.06 0.03 0.00 0.01 0.00 12 6 0.02 -0.04 0.03 -0.04 -0.04 0.02 -0.00 -0.00 0.00 13 6 -0.04 -0.05 0.00 0.06 0.01 -0.04 0.00 -0.00 -0.00 14 6 -0.00 -0.14 -0.07 -0.02 -0.06 -0.04 -0.00 -0.01 -0.01 15 6 0.05 -0.02 0.07 0.02 -0.01 0.04 0.00 -0.00 0.01 16 6 0.01 -0.00 0.02 -0.03 -0.00 -0.05 -0.00 0.00 -0.00 17 6 -0.00 0.06 0.02 -0.02 0.03 -0.02 -0.00 0.00 -0.00 18 6 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.04 0.00 0.07 -0.06 0.03 -0.19 -0.00 0.00 -0.00 20 6 0.02 -0.01 -0.07 -0.01 -0.06 0.21 -0.00 -0.00 0.00 21 6 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 0.02 -0.01 0.01 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.03 0.01 25 6 -0.02 0.03 -0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 27 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.12 -0.05 28 6 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.01 29 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.10 0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.34 0.23 -0.01 0.24 0.11 -0.00 0.02 0.01 33 1 0.04 -0.10 -0.04 -0.03 -0.02 -0.17 -0.00 -0.00 -0.01 34 1 0.06 -0.13 0.00 0.12 -0.03 0.08 0.01 -0.00 0.00 35 1 -0.02 0.17 0.07 0.02 0.08 0.06 0.00 0.00 0.00 36 1 0.05 0.01 -0.23 0.04 -0.05 -0.17 0.00 -0.01 -0.01 37 1 0.09 -0.21 -0.43 0.07 -0.06 -0.15 0.01 -0.00 -0.01 38 1 0.14 -0.01 -0.18 0.08 0.00 -0.00 0.01 0.00 0.00 39 1 0.21 -0.37 0.08 -0.28 -0.22 -0.35 0.00 -0.01 -0.00 40 1 0.18 -0.04 0.18 -0.34 0.02 -0.47 -0.00 -0.00 -0.00 41 1 0.02 0.17 -0.05 -0.09 0.05 0.26 -0.00 0.00 0.00 42 1 -0.06 0.04 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.04 0.02 0.00 -0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.00 46 1 0.01 -0.03 -0.02 0.00 -0.02 -0.01 -0.10 0.73 0.24 47 1 0.03 -0.00 0.01 0.02 -0.00 0.00 0.00 0.01 -0.01 48 1 -0.00 0.04 -0.01 -0.00 0.02 -0.01 0.10 -0.56 -0.21 73 74 75 A A A Frequencies -- 1021.7533 1039.4626 1043.7024 Red. masses -- 2.5508 2.9698 2.1503 Frc consts -- 1.5690 1.8906 1.3801 IR Inten -- 24.3622 6.2731 28.7261 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 0.01 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.06 5 7 0.00 0.04 0.03 0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.02 0.01 -0.06 0.02 0.02 -0.07 7 7 0.04 0.01 -0.07 0.00 0.00 -0.01 -0.03 0.00 0.03 8 7 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.12 0.04 0.01 0.03 0.04 -0.02 0.08 0.14 11 6 0.02 0.08 -0.00 -0.01 0.01 0.04 -0.05 -0.02 0.12 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.01 -0.02 -0.04 -0.04 13 6 0.08 0.07 0.03 0.02 -0.00 0.00 0.03 -0.02 0.01 14 6 -0.08 -0.02 -0.05 0.00 -0.00 -0.04 -0.02 0.05 -0.12 15 6 0.03 0.01 0.04 0.01 -0.00 0.04 0.06 0.01 0.10 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.09 -0.01 -0.00 0.01 -0.01 -0.00 0.00 20 6 -0.03 0.03 -0.11 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.01 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.05 0.17 -0.02 0.01 -0.04 27 6 0.00 0.00 0.01 -0.12 0.05 -0.15 0.03 -0.01 0.03 28 6 0.02 -0.00 0.01 -0.12 0.04 -0.16 0.02 -0.01 0.03 29 6 -0.00 0.01 -0.02 0.07 -0.06 0.18 -0.02 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -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 0.38 0.12 -0.04 -0.05 -0.02 -0.03 -0.39 -0.07 33 1 -0.13 0.10 -0.34 -0.01 -0.03 -0.08 0.01 -0.12 -0.10 34 1 0.25 0.07 0.20 0.05 -0.05 0.01 0.02 -0.09 -0.05 35 1 0.11 0.10 0.18 0.02 -0.10 -0.08 0.11 -0.40 -0.22 36 1 0.11 -0.26 -0.38 -0.00 -0.08 -0.01 0.00 -0.36 -0.06 37 1 0.17 0.11 0.08 -0.02 0.03 0.08 -0.06 0.21 0.47 38 1 -0.08 -0.00 0.16 0.02 0.00 -0.04 0.03 0.02 -0.10 39 1 -0.02 0.22 0.05 -0.00 -0.02 -0.01 0.00 -0.07 -0.03 40 1 -0.04 -0.00 0.13 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 41 1 -0.02 -0.04 -0.13 -0.02 0.00 -0.01 -0.06 0.00 -0.00 42 1 0.03 -0.01 0.02 -0.00 0.01 -0.00 0.02 0.01 -0.02 43 1 0.03 0.01 -0.02 -0.09 -0.03 0.11 -0.11 -0.04 0.08 44 1 -0.08 0.02 0.04 -0.01 0.01 0.00 0.04 -0.01 -0.03 45 1 -0.00 0.00 -0.00 0.39 -0.03 0.18 -0.12 -0.01 -0.05 46 1 0.01 -0.02 -0.00 0.05 0.11 -0.42 -0.00 -0.04 0.08 47 1 0.02 -0.00 0.02 0.02 0.16 -0.40 -0.02 -0.04 0.09 48 1 -0.01 0.02 -0.02 0.38 0.01 0.22 -0.10 -0.00 -0.03 76 77 78 A A A Frequencies -- 1058.1634 1080.6648 1085.3810 Red. masses -- 3.7560 2.8621 2.3126 Frc consts -- 2.4779 1.9693 1.6051 IR Inten -- 30.5038 39.1862 26.8370 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 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 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.02 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.05 -0.02 0.17 7 7 -0.20 -0.05 0.28 -0.06 -0.01 0.08 -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 -0.13 -0.03 0.07 0.15 0.03 -0.01 0.09 0.10 11 6 0.03 0.06 -0.01 -0.04 -0.04 -0.02 0.03 -0.05 0.00 12 6 -0.03 0.07 0.00 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.04 0.03 0.00 0.15 0.00 -0.00 0.05 -0.01 0.01 14 6 -0.04 -0.01 -0.02 0.09 -0.03 0.05 -0.02 0.01 0.01 15 6 0.03 -0.01 0.04 -0.08 0.00 -0.10 -0.03 0.03 -0.12 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.02 0.01 -0.02 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 -0.00 0.02 -0.01 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.16 -0.03 -0.14 0.09 -0.02 -0.07 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.06 -0.03 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.03 27 6 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.04 0.01 -0.03 28 6 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.06 0.18 0.08 -0.13 -0.01 -0.09 0.27 -0.18 0.14 33 1 -0.03 0.05 0.04 -0.10 0.05 -0.30 -0.01 -0.06 -0.09 34 1 -0.16 0.39 0.09 0.20 -0.11 0.08 0.04 -0.09 -0.04 35 1 0.06 0.05 0.10 -0.14 0.05 -0.11 0.04 0.00 0.06 36 1 0.06 -0.13 -0.20 -0.09 0.32 0.32 0.02 -0.06 -0.05 37 1 0.09 0.06 0.04 -0.11 -0.19 -0.25 0.03 0.06 0.09 38 1 -0.09 0.01 0.16 0.11 -0.01 -0.15 0.06 0.01 -0.12 39 1 0.01 0.09 0.03 -0.12 -0.08 -0.10 -0.02 -0.04 -0.04 40 1 0.03 0.01 -0.01 -0.09 -0.04 0.08 -0.03 -0.01 0.00 41 1 0.00 -0.02 0.02 0.13 0.06 -0.12 -0.04 0.00 -0.01 42 1 0.35 -0.18 -0.13 0.22 -0.10 -0.06 0.02 -0.00 -0.01 43 1 0.06 0.03 -0.06 -0.16 -0.06 0.17 0.51 0.19 -0.53 44 1 0.39 -0.12 -0.23 0.11 -0.03 -0.08 0.02 -0.01 -0.02 45 1 0.07 0.00 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.01 0.01 -0.06 -0.02 -0.03 0.10 0.00 0.04 -0.11 47 1 0.03 0.02 -0.04 -0.05 -0.02 0.04 0.06 0.02 -0.03 48 1 0.05 0.01 0.00 -0.08 -0.02 0.02 0.16 0.04 -0.04 79 80 81 A A A Frequencies -- 1126.1857 1138.9788 1146.6195 Red. masses -- 1.9671 2.0002 2.2480 Frc consts -- 1.4699 1.5288 1.7414 IR Inten -- 24.7465 12.5975 43.7794 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 0.05 0.00 -0.00 0.02 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.02 -0.01 0.03 -0.01 -0.00 0.01 -0.04 -0.03 0.06 5 7 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.04 6 7 0.07 0.02 -0.01 -0.04 -0.01 -0.01 0.06 0.02 -0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.11 -0.05 0.08 -0.01 0.06 0.08 -0.11 11 6 -0.06 -0.00 0.03 0.13 -0.12 -0.12 -0.03 -0.11 -0.07 12 6 0.03 0.03 0.04 0.01 0.00 0.01 -0.04 -0.00 0.03 13 6 0.03 0.02 -0.07 0.01 -0.01 -0.03 -0.02 -0.02 0.01 14 6 0.02 0.02 -0.02 -0.12 0.04 0.07 -0.03 0.03 0.06 15 6 0.07 -0.01 0.07 0.01 0.02 0.04 0.07 0.01 0.12 16 6 0.00 0.01 -0.08 0.00 0.01 -0.02 0.01 -0.01 0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.03 0.01 -0.00 18 6 -0.02 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.00 0.01 19 6 -0.07 -0.02 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.01 20 6 0.06 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.04 22 6 -0.04 -0.01 -0.02 0.03 0.01 0.02 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.04 0.00 0.02 24 6 -0.04 -0.02 0.03 -0.00 0.01 -0.02 -0.02 -0.02 0.04 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.04 -0.00 -0.01 28 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 29 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 -0.04 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 32 1 -0.20 -0.02 -0.11 0.25 -0.15 -0.02 -0.30 -0.08 -0.30 33 1 0.03 0.01 0.06 0.01 -0.02 -0.01 -0.10 0.29 -0.05 34 1 -0.04 0.03 0.01 -0.00 -0.07 -0.03 0.17 -0.26 0.01 35 1 -0.02 -0.11 -0.12 0.13 0.21 0.39 0.01 0.07 0.12 36 1 -0.03 -0.02 0.08 0.10 -0.17 -0.31 0.01 -0.02 -0.02 37 1 -0.07 0.00 0.04 0.20 0.18 0.14 0.03 0.06 0.05 38 1 -0.01 -0.00 0.07 0.12 -0.00 -0.16 0.06 -0.02 -0.10 39 1 -0.26 -0.04 -0.14 -0.14 -0.04 -0.10 0.16 0.00 0.11 40 1 0.12 -0.02 0.23 0.05 -0.01 0.09 -0.15 0.01 -0.18 41 1 0.69 0.15 -0.20 0.31 0.07 -0.08 -0.32 -0.07 0.10 42 1 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.19 -0.13 -0.03 43 1 0.17 0.08 -0.21 -0.18 -0.10 0.20 0.12 0.05 -0.15 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.05 0.04 0.01 45 1 0.13 0.02 0.01 -0.16 -0.03 0.01 0.23 0.04 -0.01 46 1 -0.01 0.01 -0.03 0.10 0.05 -0.10 -0.10 -0.04 0.09 47 1 -0.01 -0.02 0.03 0.10 0.06 -0.12 -0.11 -0.07 0.14 48 1 0.10 0.02 -0.02 -0.17 -0.03 0.02 0.23 0.05 -0.03 82 83 84 A A A Frequencies -- 1154.9782 1177.1052 1182.0335 Red. masses -- 1.4442 1.6967 1.7835 Frc consts -- 1.1351 1.3851 1.4682 IR Inten -- 2.7467 40.2401 10.4563 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 0.06 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.00 0.00 -0.00 4 8 0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.02 5 7 0.01 -0.00 -0.02 -0.01 0.01 0.01 0.04 -0.01 -0.07 6 7 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.05 0.02 -0.04 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 0.00 0.01 -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 -0.03 -0.00 0.04 0.01 -0.00 0.03 -0.04 0.00 0.07 11 6 0.05 0.00 -0.02 -0.01 -0.01 -0.03 -0.04 -0.00 -0.10 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 13 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.09 0.01 0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.00 -0.02 0.06 15 6 -0.03 -0.00 -0.01 0.01 0.00 0.02 0.05 -0.00 0.09 16 6 -0.00 0.00 -0.01 -0.09 0.01 -0.10 0.01 0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.05 0.00 0.01 0.02 0.00 0.01 18 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 0.01 20 6 0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.03 0.00 -0.03 21 6 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.05 0.03 0.02 22 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 0.01 -0.00 0.00 24 6 0.06 0.00 0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.02 25 6 0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 -0.03 0.02 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.01 -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 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.14 0.01 0.07 -0.08 0.03 -0.07 -0.24 0.02 -0.26 33 1 0.03 -0.10 0.00 -0.01 0.05 -0.01 0.11 -0.41 -0.09 34 1 -0.05 0.08 -0.00 0.02 -0.09 -0.03 -0.17 0.42 0.09 35 1 0.03 0.05 0.09 -0.02 0.04 0.03 -0.07 0.17 0.10 36 1 0.02 -0.03 -0.08 0.00 0.03 0.00 0.00 0.14 0.01 37 1 0.05 0.02 0.00 0.01 -0.02 -0.04 0.02 -0.08 -0.16 38 1 0.02 0.01 -0.02 -0.02 -0.00 -0.02 0.08 0.01 -0.11 39 1 -0.05 -0.01 -0.05 0.26 0.02 0.22 0.04 -0.00 0.03 40 1 0.05 -0.00 0.06 0.63 0.00 0.52 -0.12 -0.01 -0.06 41 1 0.11 0.02 -0.03 -0.28 -0.06 0.08 -0.22 -0.04 0.02 42 1 -0.06 0.04 0.01 0.13 -0.12 0.03 -0.33 0.27 0.01 43 1 -0.08 -0.02 0.09 0.01 0.00 -0.02 0.05 0.02 -0.07 44 1 0.03 -0.02 -0.01 0.06 -0.01 -0.05 0.09 -0.07 -0.02 45 1 0.34 0.06 -0.06 0.00 -0.00 0.00 0.02 0.00 0.01 46 1 -0.32 -0.19 0.41 0.01 0.01 -0.02 0.04 0.03 -0.08 47 1 -0.30 -0.16 0.31 0.01 0.00 -0.00 0.02 0.00 -0.00 48 1 0.44 0.07 -0.02 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 85 86 87 A A A Frequencies -- 1190.1614 1214.8828 1217.8354 Red. masses -- 1.7922 1.2727 2.4791 Frc consts -- 1.4957 1.1067 2.1663 IR Inten -- 25.3916 3.3063 7.6087 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 0.01 -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 0.01 0.02 0.01 -0.04 5 7 0.04 -0.05 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 6 7 -0.01 -0.00 0.01 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.00 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 8 7 0.06 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 -0.00 0.03 0.01 -0.02 0.01 0.00 -0.00 10 6 0.02 0.01 -0.03 -0.01 0.00 -0.03 0.11 -0.00 0.19 11 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.05 0.02 -0.07 12 6 -0.03 0.04 -0.01 0.00 0.00 0.01 -0.04 -0.04 -0.06 13 6 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.15 -0.03 0.02 14 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.04 0.04 15 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 0.03 16 6 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.02 0.10 17 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.04 0.01 -0.08 18 6 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 19 6 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.08 0.02 -0.02 20 6 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.05 -0.00 0.04 21 6 0.07 0.05 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 23 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 25 6 -0.08 -0.05 0.14 0.00 0.00 -0.00 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.04 0.00 -0.03 -0.01 0.00 -0.01 27 6 0.00 -0.00 0.00 0.01 -0.02 0.04 0.01 -0.00 0.01 28 6 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 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 -0.09 -0.03 0.04 -0.03 -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 0.03 0.01 -0.00 0.02 -0.22 0.02 -0.22 33 1 -0.06 0.15 -0.01 0.01 -0.03 -0.00 -0.09 0.16 0.01 34 1 -0.02 0.04 -0.01 -0.01 0.02 0.01 0.08 -0.07 -0.03 35 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 -0.08 0.14 0.06 36 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.03 37 1 0.00 0.03 0.04 -0.00 0.01 0.02 0.01 -0.08 -0.13 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 39 1 0.05 0.00 0.05 0.05 0.00 0.05 -0.34 -0.01 -0.38 40 1 0.14 0.00 0.11 -0.03 -0.00 -0.02 0.25 0.01 0.13 41 1 -0.05 -0.01 0.02 -0.07 -0.01 0.01 0.47 0.09 -0.08 42 1 -0.42 0.50 -0.16 -0.00 -0.00 0.00 -0.03 0.05 -0.02 43 1 -0.00 -0.00 0.01 0.07 0.02 -0.06 0.09 0.03 -0.09 44 1 -0.50 0.14 0.37 0.01 -0.00 -0.01 0.00 -0.01 0.01 45 1 -0.01 -0.00 -0.00 -0.39 -0.03 -0.05 -0.10 -0.01 -0.01 46 1 -0.01 -0.00 0.01 -0.15 -0.13 0.31 -0.01 -0.02 0.03 47 1 -0.00 0.00 -0.00 0.29 0.23 -0.48 0.08 0.06 -0.13 48 1 0.00 -0.00 0.00 0.54 0.06 0.06 0.11 0.01 0.01 88 89 90 A A A Frequencies -- 1242.7958 1245.5378 1248.8363 Red. masses -- 2.3275 1.9579 1.9791 Frc consts -- 2.1180 1.7896 1.8186 IR Inten -- 29.2308 7.3049 4.2724 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 -0.02 -0.01 0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 0.03 -0.01 -0.02 0.04 -0.03 -0.02 -0.01 0.01 0.00 6 7 -0.05 -0.01 -0.02 0.01 -0.00 0.02 -0.02 0.00 -0.02 7 7 -0.02 0.03 -0.01 -0.03 0.05 -0.03 0.01 -0.02 0.01 8 7 -0.02 -0.02 0.04 -0.03 -0.04 0.07 0.01 0.01 -0.03 9 7 0.04 0.01 -0.02 -0.04 -0.02 0.02 -0.06 -0.02 0.03 10 6 0.04 0.03 -0.06 0.08 0.04 -0.07 -0.02 -0.01 0.02 11 6 0.05 -0.04 0.03 0.01 -0.06 0.04 0.01 0.02 -0.01 12 6 -0.02 -0.00 0.02 -0.04 -0.01 0.01 0.01 -0.00 -0.00 13 6 -0.03 -0.00 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.01 0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 6 -0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 16 6 -0.02 -0.01 0.02 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.01 0.07 0.00 0.00 -0.02 -0.02 -0.01 0.04 19 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 20 6 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 22 6 -0.10 -0.04 0.08 0.04 0.01 -0.03 -0.06 -0.02 0.05 23 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 0.15 0.04 -0.06 -0.05 -0.01 0.02 0.10 0.03 -0.05 25 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 0.04 0.02 -0.04 -0.03 -0.02 0.04 -0.04 -0.03 0.05 27 6 0.08 0.02 -0.02 -0.06 -0.01 0.01 -0.04 -0.00 -0.02 28 6 -0.07 -0.01 0.00 0.04 0.01 -0.01 0.01 0.02 -0.03 29 6 -0.05 -0.03 0.06 0.04 0.02 -0.02 0.03 -0.00 0.02 30 6 -0.10 -0.04 0.05 0.12 0.04 -0.06 0.18 0.06 -0.08 31 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 32 1 -0.02 0.13 0.06 -0.07 0.15 0.08 0.00 -0.04 -0.05 33 1 -0.00 -0.04 -0.05 -0.03 0.02 -0.05 0.02 -0.03 0.01 34 1 0.02 0.14 0.09 0.05 0.16 0.12 -0.02 -0.03 -0.03 35 1 0.06 -0.07 -0.01 0.04 -0.10 -0.06 -0.01 0.04 0.04 36 1 -0.00 -0.08 -0.01 -0.01 -0.07 0.05 0.01 0.01 -0.03 37 1 0.01 0.07 0.10 -0.03 0.06 0.10 0.02 -0.01 -0.03 38 1 0.07 -0.01 -0.10 0.08 -0.01 -0.12 -0.02 0.00 0.03 39 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 -0.00 0.01 40 1 0.07 0.00 0.05 0.12 0.00 0.08 -0.04 -0.00 -0.03 41 1 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 42 1 -0.22 0.19 -0.00 -0.37 0.33 -0.02 0.13 -0.12 0.01 43 1 0.49 0.17 -0.40 -0.15 -0.06 0.12 0.37 0.13 -0.31 44 1 0.30 -0.14 -0.16 0.49 -0.22 -0.26 -0.18 0.08 0.09 45 1 0.04 0.03 -0.05 -0.20 -0.04 0.04 -0.54 -0.08 0.03 46 1 0.13 0.06 -0.10 -0.16 -0.08 0.16 -0.27 -0.16 0.34 47 1 -0.13 -0.05 0.07 0.06 0.02 -0.02 -0.03 -0.03 0.04 48 1 -0.25 -0.06 0.05 0.05 0.02 -0.03 -0.23 -0.04 -0.00 91 92 93 A A A Frequencies -- 1266.7947 1278.2871 1330.9726 Red. masses -- 1.7232 1.7317 1.4934 Frc consts -- 1.6293 1.6672 1.5587 IR Inten -- 10.3077 13.6206 6.8877 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.00 3 9 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.02 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 0.06 -0.07 0.01 0.03 -0.04 0.00 0.00 -0.00 6 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.05 0.01 0.02 7 7 0.01 -0.06 0.06 0.00 -0.03 0.03 -0.00 -0.00 0.00 8 7 0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.07 0.09 0.03 0.06 0.00 0.00 0.01 11 6 0.02 -0.06 0.03 0.01 -0.05 -0.00 -0.02 -0.01 -0.01 12 6 0.02 -0.05 0.02 -0.00 -0.04 -0.01 0.00 -0.01 -0.00 13 6 -0.00 -0.01 0.05 -0.11 0.00 -0.11 -0.00 -0.00 -0.00 14 6 0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 0.00 0.00 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.02 0.00 -0.00 16 6 -0.05 -0.02 0.07 0.04 0.02 -0.07 -0.00 0.00 -0.01 17 6 0.02 0.01 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 18 6 0.01 0.00 -0.00 0.01 0.00 0.00 -0.07 -0.01 -0.06 19 6 0.02 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 20 6 0.01 0.00 -0.00 0.00 -0.01 0.04 0.00 0.00 0.00 21 6 -0.06 0.01 0.05 -0.03 0.01 0.02 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.04 23 6 0.02 0.01 -0.04 -0.03 -0.02 0.06 0.01 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.04 0.04 -0.13 25 6 -0.01 0.00 0.00 -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 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 -0.09 0.23 0.09 -0.13 0.24 0.03 -0.03 0.03 0.00 33 1 0.10 -0.34 -0.09 0.02 -0.13 -0.06 -0.01 0.02 0.01 34 1 -0.05 0.35 0.16 0.00 0.17 0.08 0.01 0.01 0.01 35 1 0.05 -0.09 -0.05 0.02 -0.04 -0.02 -0.01 -0.01 -0.02 36 1 -0.02 -0.07 0.05 -0.01 -0.02 0.05 0.00 0.00 0.01 37 1 -0.03 0.06 0.10 -0.02 0.03 0.05 -0.02 -0.01 -0.00 38 1 0.11 0.00 -0.13 0.03 -0.01 -0.12 0.01 0.00 -0.01 39 1 -0.27 -0.00 -0.30 0.50 0.00 0.54 -0.01 -0.00 -0.00 40 1 0.21 0.00 0.17 -0.20 0.01 -0.21 0.00 -0.00 0.00 41 1 -0.13 -0.03 0.04 0.34 0.06 -0.06 -0.01 -0.00 0.01 42 1 0.21 -0.24 0.07 0.06 -0.07 0.03 0.00 -0.00 0.00 43 1 -0.03 -0.02 0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.07 44 1 -0.34 0.15 0.18 -0.13 0.05 0.07 0.00 -0.00 0.00 45 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.53 0.06 0.04 46 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.25 -0.20 0.44 47 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.19 0.15 -0.30 48 1 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.47 -0.07 -0.02 94 95 96 A A A Frequencies -- 1334.0465 1339.4034 1342.8619 Red. masses -- 4.4420 2.6174 2.1313 Frc consts -- 4.6577 2.7665 2.2644 IR Inten -- 51.1520 34.3002 29.5159 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 0.02 -0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.15 -0.02 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 4 8 0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 7 -0.00 -0.01 0.02 0.02 -0.13 0.12 -0.04 0.05 -0.00 6 7 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.01 0.07 -0.06 -0.00 -0.06 0.08 -0.04 8 7 0.01 0.00 -0.01 -0.10 0.01 0.09 0.07 0.00 -0.08 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.02 0.09 -0.08 -0.01 0.05 -0.10 -0.04 0.04 11 6 0.01 -0.04 -0.03 0.01 -0.09 -0.05 0.00 -0.09 -0.05 12 6 0.01 0.02 -0.01 -0.01 0.05 -0.06 0.03 -0.00 0.01 13 6 -0.08 0.01 -0.10 0.03 -0.01 0.05 0.03 -0.01 0.07 14 6 0.02 0.01 -0.01 0.03 0.03 -0.02 0.03 0.04 -0.03 15 6 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.02 16 6 -0.08 0.03 -0.21 0.03 0.00 -0.00 0.03 0.00 0.00 17 6 -0.13 -0.04 0.13 0.01 0.01 -0.03 0.01 0.01 -0.04 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 20 6 0.16 0.02 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 21 6 0.01 0.00 -0.01 0.05 -0.02 -0.03 0.00 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.34 0.06 -0.03 -0.03 -0.01 0.03 -0.05 -0.01 0.04 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.03 0.12 -0.16 -0.01 -0.10 0.13 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 -0.01 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 -0.08 0.34 0.10 -0.17 0.64 0.21 -0.14 0.69 0.26 33 1 0.01 0.01 -0.03 -0.05 0.11 0.14 -0.01 0.10 0.06 34 1 -0.03 -0.14 -0.09 -0.12 0.25 -0.02 0.04 -0.28 -0.10 35 1 0.00 0.00 -0.02 0.03 -0.02 -0.05 0.03 -0.03 -0.06 36 1 -0.01 -0.00 0.06 -0.04 -0.02 0.15 -0.05 -0.02 0.16 37 1 -0.05 0.01 0.06 -0.08 0.05 0.14 -0.10 0.05 0.15 38 1 0.01 0.01 -0.00 0.06 0.01 -0.10 0.07 0.01 -0.07 39 1 -0.38 -0.06 -0.08 -0.02 0.00 -0.05 -0.02 0.01 -0.07 40 1 0.10 0.00 0.08 -0.03 -0.00 -0.03 -0.05 0.00 -0.04 41 1 -0.51 -0.13 0.27 0.02 0.01 -0.03 0.04 0.02 -0.05 42 1 0.02 -0.00 -0.01 -0.05 0.07 -0.03 0.12 -0.10 -0.01 43 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 44 1 0.02 -0.02 0.01 -0.32 0.29 -0.01 0.25 -0.23 0.01 45 1 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 46 1 0.02 0.02 -0.04 0.01 0.00 -0.01 0.01 0.01 -0.02 47 1 -0.02 -0.01 0.03 -0.00 -0.00 0.01 -0.01 -0.01 0.02 48 1 0.04 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1352.8237 1364.8471 1381.9743 Red. masses -- 4.3705 1.4482 5.9507 Frc consts -- 4.7126 1.5895 6.6960 IR Inten -- 2.8324 3.7292 13.7062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 5 7 -0.01 -0.01 0.01 0.03 0.06 -0.04 0.02 0.12 -0.15 6 7 -0.09 -0.01 -0.06 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.03 -0.10 0.09 8 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.11 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.01 0.00 -0.05 0.01 -0.00 -0.01 -0.01 -0.06 11 6 0.04 0.00 0.01 -0.02 0.01 -0.01 0.03 0.01 0.04 12 6 -0.00 0.03 0.01 0.03 -0.15 -0.05 0.00 -0.01 0.09 13 6 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.07 -0.06 0.29 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.16 0.05 -0.14 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.13 0.00 -0.14 18 6 0.17 0.02 0.12 -0.00 0.00 -0.00 0.03 0.00 0.02 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.13 0.01 -0.16 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.20 0.05 -0.09 21 6 0.01 -0.00 -0.00 -0.02 0.01 0.02 -0.03 0.05 -0.03 22 6 0.01 0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.01 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.05 0.24 24 6 0.03 -0.07 0.20 0.02 -0.01 0.02 -0.02 0.00 -0.01 25 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.05 -0.06 26 6 -0.17 -0.00 -0.06 -0.01 -0.00 -0.01 0.01 0.00 0.00 27 6 0.01 0.05 -0.13 0.00 0.01 -0.02 -0.01 -0.01 0.01 28 6 0.02 0.04 -0.09 0.00 0.01 -0.02 -0.00 -0.01 0.02 29 6 -0.08 0.02 -0.09 -0.02 -0.00 -0.00 0.02 0.00 -0.00 30 6 0.17 -0.08 0.27 0.01 -0.01 0.02 -0.01 0.00 -0.02 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.03 -0.01 0.13 -0.07 0.08 -0.12 -0.09 -0.16 33 1 0.04 -0.13 -0.07 -0.22 0.72 0.38 0.01 0.08 -0.25 34 1 -0.02 -0.08 -0.05 0.09 0.35 0.19 0.06 -0.51 -0.11 35 1 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.02 -0.06 0.00 36 1 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.03 -0.06 -0.07 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.04 -0.00 -0.07 38 1 -0.01 -0.00 0.02 0.09 0.01 -0.17 -0.02 -0.00 0.01 39 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.06 0.01 -0.07 40 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.08 0.01 0.02 41 1 0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.16 -0.02 0.01 42 1 0.02 -0.01 -0.00 -0.03 0.02 0.02 -0.21 0.22 -0.05 43 1 -0.02 0.01 -0.07 -0.00 0.00 0.00 0.01 0.01 -0.02 44 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 0.08 -0.03 45 1 0.23 0.05 -0.05 -0.02 -0.00 -0.01 0.03 0.00 0.00 46 1 -0.10 -0.03 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 47 1 0.27 0.23 -0.50 -0.01 0.00 -0.00 0.02 0.02 -0.03 48 1 -0.44 -0.03 -0.12 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 100 101 102 A A A Frequencies -- 1383.4923 1389.5132 1407.4356 Red. masses -- 2.9736 5.4350 1.7397 Frc consts -- 3.3534 6.1826 2.0304 IR Inten -- 8.5819 8.6167 15.7559 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 5 7 -0.00 -0.12 0.13 -0.00 0.08 -0.07 0.01 -0.02 0.01 6 7 -0.04 -0.01 -0.02 -0.14 -0.02 -0.09 -0.03 -0.00 -0.03 7 7 -0.02 0.09 -0.08 0.00 -0.04 0.04 0.01 0.00 -0.01 8 7 0.01 0.09 -0.11 0.00 -0.05 0.06 -0.00 0.03 -0.03 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.03 -0.07 -0.02 0.03 0.07 0.03 -0.02 11 6 0.06 0.03 0.06 0.06 -0.01 0.01 -0.13 -0.01 -0.10 12 6 -0.01 0.00 -0.06 0.02 -0.03 0.02 -0.02 0.01 -0.00 13 6 -0.03 -0.02 0.09 0.04 0.02 -0.08 -0.02 -0.01 0.02 14 6 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.01 15 6 -0.03 0.00 -0.04 -0.02 -0.01 0.00 0.04 -0.01 0.09 16 6 0.05 0.02 -0.05 -0.05 -0.01 0.04 0.02 0.01 -0.00 17 6 -0.05 -0.00 -0.04 0.05 -0.00 0.05 -0.02 0.00 -0.02 18 6 0.09 0.01 0.06 0.29 0.03 0.21 0.05 0.01 0.03 19 6 -0.05 0.00 -0.06 0.04 -0.00 0.06 -0.02 0.00 -0.03 20 6 0.08 0.02 -0.03 -0.08 -0.02 0.02 0.03 0.01 -0.00 21 6 0.02 -0.06 0.05 -0.01 0.04 -0.03 0.01 -0.03 0.02 22 6 -0.01 0.00 -0.03 -0.05 0.00 -0.08 -0.02 -0.00 -0.01 23 6 0.00 -0.01 0.08 0.00 0.02 -0.08 -0.00 -0.01 0.02 24 6 -0.06 0.00 -0.04 -0.17 0.01 -0.11 -0.02 -0.00 -0.01 25 6 -0.02 -0.04 0.06 0.02 0.01 -0.03 -0.02 0.01 0.01 26 6 0.02 0.00 0.00 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.02 -0.02 0.04 -0.08 -0.05 0.12 -0.02 -0.01 0.02 28 6 -0.01 -0.02 0.05 -0.05 -0.07 0.16 -0.01 -0.01 0.03 29 6 0.05 0.01 -0.00 0.17 0.03 -0.01 0.03 0.01 -0.01 30 6 -0.02 0.01 -0.04 -0.05 0.04 -0.13 -0.00 0.01 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.23 -0.20 -0.33 -0.18 0.19 -0.09 0.68 -0.12 0.57 33 1 -0.01 -0.06 0.19 -0.05 0.26 0.04 0.02 -0.10 -0.08 34 1 -0.10 0.60 0.16 0.06 -0.28 -0.07 -0.04 0.10 0.03 35 1 0.03 -0.04 0.05 0.07 0.04 0.08 -0.07 0.13 -0.04 36 1 0.03 -0.04 -0.10 -0.05 0.01 0.06 -0.03 0.08 0.13 37 1 0.09 0.00 -0.09 0.03 0.04 0.08 -0.14 -0.03 0.11 38 1 0.12 0.01 -0.18 -0.01 -0.00 0.00 -0.06 -0.00 0.09 39 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.02 40 1 0.04 0.00 0.02 -0.06 -0.00 -0.03 0.04 0.00 0.03 41 1 -0.07 -0.01 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 42 1 0.17 -0.20 0.07 -0.07 0.10 -0.04 -0.02 -0.00 0.03 43 1 0.02 0.02 -0.06 0.11 0.06 -0.23 0.04 0.02 -0.06 44 1 0.08 -0.08 0.01 -0.05 0.04 0.00 0.04 -0.02 -0.02 45 1 0.08 0.01 0.01 0.23 0.03 0.01 0.02 0.01 -0.00 46 1 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 0.01 -0.02 47 1 0.07 0.04 -0.08 0.25 0.16 -0.29 0.04 0.03 -0.06 48 1 -0.03 -0.00 -0.01 -0.13 -0.01 -0.04 -0.04 -0.00 -0.01 103 104 105 A A A Frequencies -- 1413.6017 1422.5806 1457.9346 Red. masses -- 1.2556 4.0578 1.3823 Frc consts -- 1.4783 4.8383 1.7311 IR Inten -- 4.7285 25.7042 110.9005 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 -0.01 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 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 0.00 0.00 -0.01 -0.08 -0.02 0.08 -0.04 0.02 0.01 6 7 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.01 0.00 -0.13 0.13 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 -0.00 0.03 -0.15 0.14 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 -0.01 -0.01 0.04 -0.02 -0.02 -0.02 0.12 -0.00 11 6 0.01 0.02 0.03 -0.04 0.02 -0.00 0.03 -0.03 -0.01 12 6 0.00 -0.00 0.00 0.02 -0.01 -0.02 0.01 -0.04 -0.03 13 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 -0.00 -0.09 -0.11 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 15 6 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 16 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 0.02 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 0.00 21 6 -0.00 -0.01 0.01 -0.05 0.22 -0.19 0.01 0.02 -0.03 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 -0.01 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 -0.01 0.00 0.00 0.22 -0.15 -0.06 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -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 -0.01 -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 -0.05 -0.09 -0.09 0.18 -0.15 0.09 -0.09 0.10 -0.04 33 1 -0.01 0.03 0.01 0.06 -0.25 0.18 0.00 -0.07 0.14 34 1 0.01 -0.00 0.01 0.10 0.20 0.11 0.09 0.21 0.12 35 1 0.13 0.47 0.34 -0.02 0.05 0.01 0.09 -0.02 0.07 36 1 -0.26 0.33 0.35 -0.01 0.03 0.02 -0.05 0.05 0.07 37 1 0.06 0.14 0.52 -0.02 -0.00 0.05 0.09 0.03 0.00 38 1 0.05 0.00 -0.08 0.16 0.01 -0.28 -0.49 -0.05 0.76 39 1 0.00 -0.00 0.01 0.02 0.00 0.03 0.01 -0.02 0.03 40 1 0.00 -0.00 0.01 0.02 -0.00 0.03 0.02 -0.00 0.04 41 1 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.03 42 1 -0.02 0.01 0.01 0.43 -0.21 -0.19 0.02 0.01 -0.03 43 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 44 1 0.01 -0.00 -0.01 -0.29 0.08 0.22 0.04 -0.03 -0.01 45 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 48 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1463.5421 1478.5558 1492.2462 Red. masses -- 3.2482 3.0641 1.3117 Frc consts -- 4.0992 3.9467 1.7209 IR Inten -- 11.9785 18.2843 7.9181 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 -0.02 0.01 -0.05 0.01 -0.00 0.02 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 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 -0.01 0.00 -0.00 -0.05 0.05 -0.01 -0.01 -0.02 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.04 0.05 -0.03 -0.05 0.05 -0.05 13 6 -0.00 0.00 0.00 0.01 0.03 -0.11 0.00 -0.00 0.03 14 6 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 15 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.19 -0.00 0.16 -0.06 0.00 -0.06 17 6 0.00 -0.00 0.00 -0.12 -0.02 -0.00 0.04 0.01 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 -0.15 -0.03 0.01 0.04 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.15 0.01 0.05 -0.05 -0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -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 -0.06 0.02 -0.16 0.02 -0.01 0.06 24 6 0.08 -0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.16 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 -0.03 -0.05 0.07 -0.01 0.02 -0.02 0.01 33 1 0.00 -0.01 0.01 -0.01 -0.21 0.38 -0.01 -0.33 0.58 34 1 0.02 -0.02 -0.00 0.46 -0.22 0.06 0.67 -0.10 0.18 35 1 -0.01 0.01 -0.00 -0.04 0.01 -0.04 -0.02 0.04 0.00 36 1 0.00 0.01 -0.01 0.03 -0.06 -0.04 0.01 -0.03 -0.00 37 1 -0.00 0.00 0.01 -0.06 -0.02 -0.01 -0.05 -0.01 0.01 38 1 0.03 0.00 -0.05 0.12 0.01 -0.22 -0.01 -0.00 -0.02 39 1 -0.00 0.00 -0.00 0.07 -0.02 0.20 -0.03 0.01 -0.06 40 1 -0.00 0.00 -0.00 0.08 -0.04 0.26 -0.01 0.01 -0.07 41 1 0.00 0.00 -0.00 -0.33 -0.09 0.21 0.10 0.03 -0.06 42 1 -0.00 -0.00 0.00 -0.03 0.01 0.02 -0.02 0.02 0.01 43 1 -0.09 -0.03 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 -0.02 45 1 -0.51 -0.02 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.06 0.13 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.13 -0.32 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1500.2191 1509.5856 1520.7677 Red. masses -- 1.0424 1.1008 3.8230 Frc consts -- 1.3823 1.4780 5.2093 IR Inten -- 5.6141 4.8538 31.3479 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 0.02 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.17 -0.10 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 0.09 0.03 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.07 -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 0.05 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.06 0.04 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 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 -0.02 0.00 0.02 -0.15 0.03 0.12 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.14 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 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 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 0.05 0.09 0.07 -0.02 0.05 -0.06 0.06 -0.02 33 1 -0.00 -0.01 0.03 -0.02 0.03 0.00 -0.14 0.37 -0.11 34 1 0.04 -0.03 0.00 0.03 -0.06 -0.01 0.10 -0.29 -0.05 35 1 -0.07 -0.34 -0.21 0.54 -0.33 0.31 -0.17 0.13 -0.10 36 1 0.00 0.60 -0.20 -0.22 -0.10 0.44 0.07 0.03 -0.14 37 1 0.59 0.23 0.10 0.26 -0.00 -0.40 -0.09 0.01 0.16 38 1 0.03 0.00 -0.05 0.03 0.00 -0.04 -0.21 -0.02 0.36 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 -0.01 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 0.02 0.04 -0.18 0.15 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 44 1 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.32 0.11 0.20 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 112 113 114 A A A Frequencies -- 1527.2762 1554.8690 1583.5830 Red. masses -- 3.4050 3.7024 4.6157 Frc consts -- 4.6795 5.2737 6.8197 IR Inten -- 9.4228 118.1036 77.0395 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 -0.01 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.12 -0.14 0.03 6 7 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -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 -0.14 0.03 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.01 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.03 0.03 -0.00 -0.00 0.00 14 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.12 -0.04 0.14 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.14 0.01 -0.17 0.00 0.00 -0.00 18 6 -0.10 -0.07 0.24 -0.00 -0.00 0.00 0.02 0.01 -0.02 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 0.11 -0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.23 0.26 -0.06 22 6 0.07 0.05 -0.20 0.00 0.00 -0.00 -0.01 -0.00 0.02 23 6 -0.00 -0.00 0.00 0.24 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.15 0.08 26 6 0.09 -0.00 0.04 0.00 -0.00 0.00 0.01 0.00 0.00 27 6 0.08 0.07 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 0.03 0.04 -0.08 0.00 0.00 -0.00 0.00 0.01 -0.01 29 6 0.09 -0.02 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.15 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 33 1 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.03 0.14 -0.08 34 1 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.11 0.06 -0.04 35 1 0.08 -0.06 0.04 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.04 0.04 0.07 0.01 -0.00 -0.01 0.00 -0.00 -0.00 37 1 0.08 0.02 -0.04 -0.01 -0.00 0.01 0.00 0.00 0.00 38 1 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 0.01 0.00 39 1 -0.00 -0.00 -0.00 0.44 0.01 0.38 -0.00 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.37 0.01 0.26 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.08 -0.03 -0.00 0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.45 -0.37 -0.04 43 1 -0.27 -0.07 0.05 -0.00 0.00 -0.00 0.03 0.01 -0.01 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.44 -0.16 -0.29 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 -0.04 -0.01 0.00 46 1 -0.27 -0.18 0.39 -0.00 -0.00 0.00 -0.02 -0.01 0.02 47 1 -0.23 -0.16 0.31 -0.00 -0.00 0.00 -0.02 -0.01 0.03 48 1 -0.37 -0.09 0.07 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 115 116 117 A A A Frequencies -- 1584.8268 1598.8679 1631.1476 Red. masses -- 4.3797 9.0695 7.5570 Frc consts -- 6.4813 13.6602 11.8464 IR Inten -- 9.9998 29.4521 1.2471 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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.01 -0.00 0.00 -0.38 -0.12 0.18 -0.12 -0.04 0.08 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 11 6 -0.02 -0.00 -0.00 -0.11 -0.02 -0.02 -0.03 -0.01 -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 0.01 -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 0.07 0.02 -0.01 0.57 0.15 -0.17 0.17 0.05 -0.06 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 -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 -0.20 -0.09 0.24 0.03 0.02 -0.08 -0.01 0.03 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.02 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 22 6 0.07 0.05 -0.17 -0.04 -0.02 0.09 -0.01 -0.02 0.08 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.21 0.07 -0.10 -0.07 0.03 -0.10 0.18 -0.09 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.11 0.00 -0.05 0.10 -0.00 0.05 -0.18 0.03 -0.16 27 6 0.01 -0.03 0.07 0.02 -0.03 0.09 -0.01 0.08 -0.23 28 6 -0.05 -0.06 0.14 -0.02 0.03 -0.09 -0.01 -0.09 0.24 29 6 -0.15 -0.02 -0.01 -0.11 0.01 -0.06 0.17 -0.02 0.13 30 6 0.13 0.06 -0.09 0.10 -0.04 0.14 -0.15 0.09 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.02 0.00 -0.01 -0.32 0.01 -0.19 -0.11 0.00 -0.07 33 1 -0.00 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 34 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.00 35 1 0.02 -0.01 0.01 0.10 -0.05 0.06 0.03 -0.01 0.02 36 1 -0.01 0.02 0.02 -0.08 0.11 0.14 -0.02 0.03 0.04 37 1 0.02 0.00 -0.00 0.11 0.02 -0.02 0.02 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.27 -0.07 0.07 0.04 -0.00 0.04 0.03 0.00 0.07 44 1 0.04 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.43 0.07 -0.04 -0.18 -0.03 0.04 0.25 0.10 -0.15 46 1 0.21 0.11 -0.21 0.11 0.04 -0.05 -0.26 -0.08 0.11 47 1 0.23 0.15 -0.28 -0.11 -0.02 0.02 0.28 0.12 -0.18 48 1 0.39 0.06 0.02 0.16 0.05 -0.05 -0.23 -0.08 0.12 118 119 120 A A A Frequencies -- 1665.0881 1684.5074 1696.8086 Red. masses -- 8.8337 5.9872 7.5642 Frc consts -- 14.4300 10.0097 12.8316 IR Inten -- 37.1516 55.6525 123.8946 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 -0.02 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 0.02 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.09 0.09 -0.38 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 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.07 0.24 -0.01 -0.00 0.00 0.36 0.05 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 0.04 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.05 0.04 -0.28 0.00 0.00 -0.00 -0.31 -0.02 -0.17 20 6 0.15 0.07 -0.23 0.01 0.00 -0.00 -0.33 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.10 -0.10 0.45 -0.00 -0.00 0.00 0.24 0.03 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.10 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.03 34 1 -0.05 -0.04 -0.04 0.01 -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 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.29 -0.04 -0.08 0.00 -0.00 0.01 -0.18 0.02 -0.30 40 1 0.31 0.05 0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.26 -0.02 -0.14 -0.01 -0.00 0.00 0.31 0.08 -0.18 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 43 1 0.00 0.00 -0.00 0.02 0.00 -0.02 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 -0.38 -0.02 -0.09 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.14 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.09 0.14 -0.31 0.00 0.00 -0.01 48 1 -0.00 0.00 -0.00 0.35 0.02 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2366.8990 3080.8301 3097.4897 Red. masses -- 12.6770 1.0361 1.0834 Frc consts -- 41.8432 5.7941 6.1245 IR Inten -- 64.5675 18.9497 2.9764 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 -0.50 -0.17 0.24 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.69 0.24 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 -0.02 0.04 -0.61 -0.38 0.68 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.28 -0.18 0.30 0.06 0.04 -0.07 36 1 -0.00 0.00 0.00 0.57 0.06 0.26 -0.02 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.21 0.56 -0.19 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 124 125 126 A A A Frequencies -- 3118.7764 3162.5999 3192.4943 Red. masses -- 1.0630 1.1032 1.1022 Frc consts -- 6.0920 6.5013 6.6186 IR Inten -- 16.6767 20.9706 3.8645 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 -0.04 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.03 0.06 33 1 0.85 0.21 0.07 -0.00 -0.00 -0.00 0.02 0.00 0.00 34 1 -0.16 -0.18 0.40 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 0.00 0.00 -0.00 0.04 0.00 -0.01 -0.56 -0.33 0.60 36 1 -0.00 -0.00 -0.00 -0.63 -0.08 -0.29 -0.30 -0.03 -0.15 37 1 -0.00 0.00 -0.00 -0.23 0.64 -0.21 0.11 -0.25 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 -- 3199.2370 3213.7505 3225.5895 Red. masses -- 1.1030 1.0882 1.0894 Frc consts -- 6.6517 6.6219 6.6784 IR Inten -- 0.2231 5.6989 1.1232 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 -0.44 -0.11 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.30 -0.33 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 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 0.00 -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 0.01 -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 -0.33 0.82 0.00 0.02 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.43 0.03 -0.26 47 1 0.00 -0.00 0.00 -0.38 0.03 -0.23 0.02 -0.00 0.01 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.31 0.80 130 131 132 A A A Frequencies -- 3234.0520 3236.7839 3241.4869 Red. masses -- 1.0956 1.0885 1.0955 Frc consts -- 6.7513 6.7189 6.7820 IR Inten -- 3.8765 0.1312 1.7219 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.04 -0.01 0.04 -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 -0.06 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -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 0.00 -0.04 28 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.48 0.17 -0.50 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.21 -0.09 0.65 -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 -0.17 0.41 0.00 -0.00 0.00 -0.00 0.02 -0.04 46 1 0.07 -0.00 0.04 0.00 -0.00 0.00 0.73 -0.05 0.44 47 1 0.76 -0.06 0.46 -0.00 0.00 -0.00 -0.07 0.00 -0.04 48 1 -0.00 -0.02 0.04 -0.00 -0.00 0.00 -0.01 -0.18 0.47 133 134 135 A A A Frequencies -- 3249.0979 3256.1206 3289.5136 Red. masses -- 1.0954 1.0935 1.0947 Frc consts -- 6.8133 6.8311 6.9795 IR Inten -- 3.0654 0.9047 3.3154 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.04 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.07 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -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 -0.47 -0.16 0.48 0.03 0.01 -0.04 -0.00 -0.00 0.00 40 1 -0.02 -0.01 0.02 -0.65 -0.23 0.71 0.00 0.00 -0.00 41 1 0.22 -0.09 0.67 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 0.63 0.02 0.77 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 -0.02 0.04 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 -- 3292.0348 3295.6635 3622.2250 Red. masses -- 1.0959 1.1013 1.0668 Frc consts -- 6.9975 7.0475 8.2466 IR Inten -- 1.9536 1.3272 303.7827 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.02 0.02 -0.04 0.03 0.03 -0.06 -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 -0.01 0.05 -0.05 0.00 -0.04 0.04 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 0.01 -0.00 -0.00 0.01 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 -0.16 0.98 -0.10 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 -0.24 -0.23 0.50 -0.31 -0.30 0.66 -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 0.05 -0.55 0.57 -0.04 0.41 -0.43 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6310.30084******************** X 0.99956 0.02925 -0.00499 Y -0.02298 0.86930 0.49375 Z 0.01878 -0.49342 0.86959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01373 0.00305 0.00291 Rotational constants (GHZ): 0.28600 0.06348 0.06058 Zero-point vibrational energy 948519.0 (Joules/Mol) 226.70149 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.92 31.94 36.92 49.89 54.64 (Kelvin) 73.57 79.59 101.20 103.42 137.53 174.97 197.49 208.37 234.61 273.44 297.71 308.35 334.75 346.34 354.95 400.57 410.66 419.76 427.80 455.77 486.61 531.67 571.42 587.39 589.56 612.78 637.15 673.39 696.02 749.35 764.75 778.55 815.56 818.13 831.62 868.01 885.45 908.35 916.23 942.53 949.07 972.32 988.02 1010.07 1026.20 1036.67 1054.95 1085.94 1108.24 1113.70 1128.20 1130.03 1207.42 1220.76 1221.19 1231.54 1260.35 1267.76 1306.46 1318.35 1336.50 1398.10 1406.74 1411.75 1432.93 1440.78 1445.34 1470.08 1495.55 1501.65 1522.46 1554.84 1561.62 1620.33 1638.74 1649.73 1661.76 1693.59 1700.68 1712.38 1747.95 1752.19 1788.11 1792.05 1796.80 1822.64 1839.17 1914.97 1919.40 1927.10 1932.08 1946.41 1963.71 1988.35 1990.54 1999.20 2024.99 2033.86 2046.78 2097.64 2105.71 2127.31 2147.01 2158.48 2171.96 2188.05 2197.41 2237.11 2278.42 2280.21 2300.41 2346.86 2395.69 2423.63 2441.33 3405.44 4432.63 4456.60 4487.22 4550.28 4593.29 4602.99 4623.87 4640.90 4653.08 4657.01 4663.78 4674.73 4684.83 4732.88 4736.50 4741.72 5211.57 Zero-point correction= 0.361272 (Hartree/Particle) Thermal correction to Energy= 0.387555 Thermal correction to Enthalpy= 0.388499 Thermal correction to Gibbs Free Energy= 0.301174 Sum of electronic and zero-point Energies= -1793.882700 Sum of electronic and thermal Energies= -1793.856417 Sum of electronic and thermal Enthalpies= -1793.855473 Sum of electronic and thermal Free Energies= -1793.942798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.194 100.875 183.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.922 Vibrational 241.417 94.913 102.755 Vibration 1 0.593 1.987 7.689 Vibration 2 0.593 1.985 6.427 Vibration 3 0.593 1.985 6.139 Vibration 4 0.594 1.983 5.542 Vibration 5 0.594 1.982 5.362 Vibration 6 0.595 1.977 4.773 Vibration 7 0.596 1.975 4.618 Vibration 8 0.598 1.968 4.144 Vibration 9 0.598 1.967 4.101 Vibration 10 0.603 1.952 3.542 Vibration 11 0.609 1.931 3.075 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.908 2.739 Vibration 14 0.623 1.888 2.514 Vibration 15 0.633 1.854 2.227 Vibration 16 0.641 1.830 2.071 Vibration 17 0.644 1.819 2.007 Vibration 18 0.653 1.791 1.858 Vibration 19 0.658 1.778 1.798 Vibration 20 0.661 1.768 1.754 Vibration 21 0.679 1.713 1.543 Vibration 22 0.683 1.701 1.501 Vibration 23 0.687 1.689 1.464 Vibration 24 0.691 1.679 1.432 Vibration 25 0.704 1.642 1.327 Vibration 26 0.719 1.599 1.221 Vibration 27 0.742 1.535 1.082 Vibration 28 0.764 1.476 0.973 Vibration 29 0.773 1.452 0.933 Vibration 30 0.774 1.449 0.927 Vibration 31 0.788 1.414 0.872 Vibration 32 0.802 1.377 0.818 Vibration 33 0.825 1.321 0.743 Vibration 34 0.840 1.286 0.700 Vibration 35 0.876 1.204 0.608 Vibration 36 0.886 1.180 0.584 Vibration 37 0.896 1.159 0.563 Vibration 38 0.923 1.103 0.510 Vibration 39 0.925 1.099 0.507 Vibration 40 0.935 1.079 0.489 Vibration 41 0.962 1.025 0.444 Vibration 42 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.295059-138 -138.530091 -318.977322 Total V=0 0.439810D+28 27.643266 63.650971 Vib (Bot) 0.313886-154 -154.503228 -355.756829 Vib (Bot) 1 0.176236D+02 1.246094 2.869237 Vib (Bot) 2 0.932928D+01 0.969848 2.233158 Vib (Bot) 3 0.806938D+01 0.906840 2.088077 Vib (Bot) 4 0.596890D+01 0.775894 1.786563 Vib (Bot) 5 0.544870D+01 0.736293 1.695378 Vib (Bot) 6 0.404260D+01 0.606661 1.396889 Vib (Bot) 7 0.373509D+01 0.572301 1.317771 Vib (Bot) 8 0.293200D+01 0.467164 1.075684 Vib (Bot) 9 0.286861D+01 0.457672 1.053828 Vib (Bot) 10 0.214880D+01 0.332196 0.764911 Vib (Bot) 11 0.167977D+01 0.225250 0.518657 Vib (Bot) 12 0.148243D+01 0.170975 0.393684 Vib (Bot) 13 0.140217D+01 0.146802 0.338024 Vib (Bot) 14 0.123861D+01 0.092933 0.213987 Vib (Bot) 15 0.105307D+01 0.022456 0.051706 Vib (Bot) 16 0.961064D+00 -0.017248 -0.039714 Vib (Bot) 17 0.925140D+00 -0.033793 -0.077811 Vib (Bot) 18 0.845561D+00 -0.072855 -0.167755 Vib (Bot) 19 0.814302D+00 -0.089214 -0.205423 Vib (Bot) 20 0.792344D+00 -0.101086 -0.232759 Vib (Bot) 21 0.691147D+00 -0.160430 -0.369403 Vib (Bot) 22 0.671658D+00 -0.172852 -0.398006 Vib (Bot) 23 0.654855D+00 -0.183855 -0.423341 Vib (Bot) 24 0.640562D+00 -0.193439 -0.445410 Vib (Bot) 25 0.594569D+00 -0.225798 -0.519919 Vib (Bot) 26 0.549642D+00 -0.259920 -0.598488 Vib (Bot) 27 0.492842D+00 -0.307292 -0.707567 Vib (Bot) 28 0.449713D+00 -0.347064 -0.799145 Vib (Bot) 29 0.433924D+00 -0.362586 -0.834885 Vib (Bot) 30 0.431839D+00 -0.364678 -0.839703 Vib (Bot) 31 0.410405D+00 -0.386787 -0.890610 Vib (Bot) 32 0.389481D+00 -0.409514 -0.942940 Vib (Bot) 33 0.360989D+00 -0.442506 -1.018908 Vib (Bot) 34 0.344604D+00 -0.462679 -1.065359 Vib (Bot) 35 0.309687D+00 -0.509077 -1.172194 Vib (Bot) 36 0.300458D+00 -0.522216 -1.202446 Vib (Bot) 37 0.292483D+00 -0.533899 -1.229348 Vib (Bot) 38 0.272360D+00 -0.564856 -1.300630 Vib (Bot) 39 0.271027D+00 -0.566988 -1.305537 Vib (Bot) 40 0.264159D+00 -0.578134 -1.331203 Vib (Bot) 41 0.246664D+00 -0.607895 -1.399729 Vib (Bot) 42 0.238777D+00 -0.622007 -1.432225 Vib (V=0) 0.467874D+12 11.670129 26.871465 Vib (V=0) 1 0.181307D+02 1.258414 2.897604 Vib (V=0) 2 0.984267D+01 0.993113 2.286727 Vib (V=0) 3 0.858486D+01 0.933733 2.150000 Vib (V=0) 4 0.648981D+01 0.812232 1.870233 Vib (V=0) 5 0.597160D+01 0.776091 1.787014 Vib (V=0) 6 0.457341D+01 0.660240 1.520259 Vib (V=0) 7 0.426840D+01 0.630266 1.451240 Vib (V=0) 8 0.347432D+01 0.540870 1.245400 Vib (V=0) 9 0.341186D+01 0.532991 1.227257 Vib (V=0) 10 0.270621D+01 0.432361 0.995548 Vib (V=0) 11 0.225261D+01 0.352685 0.812088 Vib (V=0) 12 0.206448D+01 0.314811 0.724879 Vib (V=0) 13 0.198865D+01 0.298559 0.687458 Vib (V=0) 14 0.183572D+01 0.263806 0.607436 Vib (V=0) 15 0.166574D+01 0.221607 0.510269 Vib (V=0) 16 0.158335D+01 0.199577 0.459542 Vib (V=0) 17 0.155161D+01 0.190783 0.439293 Vib (V=0) 18 0.148233D+01 0.170945 0.393616 Vib (V=0) 19 0.145556D+01 0.163029 0.375388 Vib (V=0) 20 0.143691D+01 0.157431 0.362498 Vib (V=0) 21 0.135304D+01 0.131312 0.302357 Vib (V=0) 22 0.133733D+01 0.126239 0.290676 Vib (V=0) 23 0.132391D+01 0.121860 0.280593 Vib (V=0) 24 0.131260D+01 0.118132 0.272010 Vib (V=0) 25 0.127686D+01 0.106143 0.244404 Vib (V=0) 26 0.124304D+01 0.094485 0.217559 Vib (V=0) 27 0.120206D+01 0.079927 0.184040 Vib (V=0) 28 0.117249D+01 0.069109 0.159129 Vib (V=0) 29 0.116203D+01 0.065219 0.150173 Vib (V=0) 30 0.116067D+01 0.064709 0.148997 Vib (V=0) 31 0.114686D+01 0.059512 0.137031 Vib (V=0) 32 0.113379D+01 0.054534 0.125570 Vib (V=0) 33 0.111670D+01 0.047935 0.110374 Vib (V=0) 34 0.110725D+01 0.044246 0.101879 Vib (V=0) 35 0.108814D+01 0.036684 0.084468 Vib (V=0) 36 0.108333D+01 0.034761 0.080041 Vib (V=0) 37 0.107926D+01 0.033128 0.076279 Vib (V=0) 38 0.106937D+01 0.029127 0.067068 Vib (V=0) 39 0.106873D+01 0.028869 0.066472 Vib (V=0) 40 0.106549D+01 0.027550 0.063436 Vib (V=0) 41 0.105753D+01 0.024294 0.055939 Vib (V=0) 42 0.105409D+01 0.022877 0.052677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.261694D+08 7.417793 17.080101 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000632 0.000000261 0.000000556 2 9 -0.000000277 0.000000613 0.000000183 3 9 -0.000000390 0.000000449 -0.000000490 4 8 0.000000072 -0.000000087 -0.000000144 5 7 0.000000475 -0.000000176 -0.000000407 6 7 0.000000133 0.000000117 -0.000000013 7 7 0.000000864 -0.000000189 -0.000000859 8 7 0.000000243 -0.000000041 -0.000000227 9 7 -0.000002029 -0.000002029 0.000001641 10 6 -0.000000185 -0.000000077 -0.000000027 11 6 -0.000000523 0.000000203 0.000000450 12 6 0.000000580 0.000000701 -0.000000480 13 6 0.000000033 0.000000392 -0.000000993 14 6 -0.000000346 0.000000156 -0.000000102 15 6 -0.000000418 0.000000006 0.000000479 16 6 0.000000318 0.000000611 -0.000000606 17 6 0.000000295 0.000000004 0.000000366 18 6 0.000000111 -0.000000240 0.000000303 19 6 -0.000000946 0.000000359 0.000000355 20 6 0.000000398 0.000000214 -0.000000268 21 6 -0.000000557 0.000001301 -0.000000815 22 6 -0.000000398 0.000000191 0.000000102 23 6 0.000000609 0.000000604 -0.000000535 24 6 -0.000000208 -0.000000313 0.000000530 25 6 0.000000237 0.000000541 -0.000000730 26 6 0.000000046 -0.000000368 0.000000413 27 6 -0.000000042 -0.000000622 0.000000288 28 6 -0.000000266 -0.000000432 0.000000281 29 6 -0.000000155 -0.000000857 0.000000748 30 6 -0.000000018 -0.000001081 0.000000718 31 6 0.000002857 -0.000000085 -0.000000607 32 1 -0.000000197 0.000000403 0.000000088 33 1 -0.000000171 0.000000115 -0.000000223 34 1 -0.000000315 0.000000406 0.000000061 35 1 -0.000000137 -0.000000321 0.000000373 36 1 -0.000000038 0.000000004 0.000000310 37 1 -0.000000191 -0.000000339 0.000000598 38 1 0.000000235 -0.000000177 -0.000000234 39 1 0.000000154 -0.000000124 -0.000000207 40 1 0.000000083 0.000000917 -0.000000679 41 1 0.000000096 0.000000084 -0.000000706 42 1 0.000000157 0.000000801 -0.000000827 43 1 -0.000000324 0.000000177 0.000000609 44 1 0.000000602 0.000000252 -0.000001173 45 1 -0.000000347 -0.000000256 0.000000727 46 1 0.000000196 -0.000000539 0.000000255 47 1 -0.000000045 -0.000000635 0.000000792 48 1 0.000000356 -0.000000897 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000583 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 0.00035 0.00046 Eigenvalues --- 0.00078 0.00111 0.00113 0.00152 0.00201 Eigenvalues --- 0.00225 0.00260 0.00553 0.00732 0.00825 Eigenvalues --- 0.00900 0.00996 0.01175 0.01392 0.01460 Eigenvalues --- 0.01482 0.01613 0.01707 0.01936 0.02224 Eigenvalues --- 0.02291 0.02627 0.02702 0.02785 0.03193 Eigenvalues --- 0.03255 0.03422 0.03578 0.03808 0.03990 Eigenvalues --- 0.04474 0.04840 0.05021 0.05273 0.05469 Eigenvalues --- 0.05789 0.05980 0.06069 0.06300 0.06384 Eigenvalues --- 0.06452 0.06849 0.07089 0.07636 0.08042 Eigenvalues --- 0.08215 0.08273 0.08755 0.08997 0.09228 Eigenvalues --- 0.09297 0.09792 0.10500 0.10909 0.11022 Eigenvalues --- 0.11506 0.11766 0.12069 0.12461 0.13640 Eigenvalues --- 0.13788 0.15636 0.15963 0.16233 0.16909 Eigenvalues --- 0.18049 0.18971 0.19164 0.19292 0.19958 Eigenvalues --- 0.20788 0.20941 0.21725 0.22028 0.22363 Eigenvalues --- 0.24662 0.25559 0.25923 0.26298 0.26924 Eigenvalues --- 0.27821 0.29618 0.29944 0.30733 0.33136 Eigenvalues --- 0.35466 0.36873 0.39090 0.43286 0.44662 Eigenvalues --- 0.46318 0.47992 0.53205 0.58613 0.60011 Eigenvalues --- 0.61995 0.64676 0.65568 0.68392 0.69478 Eigenvalues --- 0.70910 0.71705 0.73742 0.77567 0.78712 Eigenvalues --- 0.80023 0.83102 0.85875 0.86569 0.86853 Eigenvalues --- 0.88975 0.90265 0.91850 0.93480 0.96858 Eigenvalues --- 0.98109 0.99354 0.99878 1.02051 1.06356 Eigenvalues --- 1.11169 1.13471 1.15303 1.15583 1.20792 Eigenvalues --- 1.24319 1.26395 1.29234 1.30570 1.30651 Eigenvalues --- 1.31933 1.36332 2.70434 Angle between quadratic step and forces= 87.45 degrees. Linear search not attempted -- first point. B after Tr= 0.000003 0.000014 0.000004 Rot= 1.000000 -0.000006 0.000000 -0.000001 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.38387 -0.00000 0.00000 -0.00002 -0.00001 1.38386 Y1 -3.20431 0.00000 0.00000 -0.00076 -0.00081 -3.20512 Z1 4.95041 0.00000 0.00000 -0.00008 -0.00011 4.95030 X2 -6.71315 -0.00000 0.00000 0.00007 0.00008 -6.71307 Y2 -1.74941 0.00000 0.00000 0.00019 0.00015 -1.74926 Z2 3.36416 0.00000 0.00000 0.00010 0.00008 3.36424 X3 -13.16804 -0.00000 0.00000 -0.00013 -0.00012 -13.16817 Y3 -1.65229 0.00000 0.00000 0.00053 0.00054 -1.65175 Z3 -2.69722 -0.00000 0.00000 0.00033 0.00030 -2.69691 X4 -1.45725 0.00000 0.00000 0.00005 0.00006 -1.45719 Y4 0.43306 -0.00000 0.00000 -0.00049 -0.00045 0.43261 Z4 -2.34762 -0.00000 0.00000 -0.00018 -0.00017 -2.34779 X5 -3.92692 0.00000 0.00000 0.00049 0.00049 -3.92643 Y5 3.74327 -0.00000 0.00000 -0.00007 -0.00009 3.74318 Z5 1.39131 -0.00000 0.00000 -0.00027 -0.00022 1.39109 X6 2.91055 0.00000 0.00000 -0.00014 -0.00013 2.91043 Y6 -2.06803 0.00000 0.00000 -0.00027 -0.00026 -2.06829 Z6 0.49664 -0.00000 0.00000 0.00001 -0.00001 0.49663 X7 -3.40833 0.00000 0.00000 0.00060 0.00059 -3.40775 Y7 5.06893 -0.00000 0.00000 -0.00022 -0.00021 5.06873 Z7 -0.72582 -0.00000 0.00000 -0.00034 -0.00027 -0.72608 X8 -6.90721 0.00000 0.00000 0.00080 0.00078 -6.90642 Y8 6.60556 -0.00000 0.00000 0.00024 0.00022 6.60578 Z8 1.17156 -0.00000 0.00000 -0.00034 -0.00025 1.17131 X9 16.18538 -0.00000 0.00000 -0.00055 -0.00055 16.18483 Y9 1.93833 -0.00000 0.00000 0.00129 0.00139 1.93971 Z9 -3.22459 0.00000 0.00000 0.00025 0.00029 -3.22430 X10 -2.81297 -0.00000 0.00000 0.00006 0.00006 -2.81291 Y10 -0.44698 -0.00000 0.00000 -0.00027 -0.00026 -0.44723 Z10 -0.24026 -0.00000 0.00000 -0.00008 -0.00009 -0.24035 X11 -1.67028 -0.00000 0.00000 -0.00013 -0.00012 -1.67040 Y11 -3.04624 0.00000 0.00000 -0.00032 -0.00031 -3.04656 Z11 0.53243 0.00000 0.00000 0.00002 -0.00001 0.53242 X12 -2.51571 0.00000 0.00000 0.00029 0.00028 -2.51543 Y12 1.47700 0.00000 0.00000 -0.00018 -0.00020 1.47680 Z12 1.94650 -0.00000 0.00000 -0.00019 -0.00016 1.94634 X13 -5.61489 0.00000 0.00000 0.00001 0.00001 -5.61488 Y13 -0.79268 0.00000 0.00000 -0.00007 -0.00006 -0.79273 Z13 -0.87856 -0.00000 0.00000 0.00003 0.00002 -0.87854 X14 -1.51903 -0.00000 0.00000 -0.00029 -0.00027 -1.51930 Y14 -4.82738 0.00000 0.00000 -0.00044 -0.00041 -4.82779 Z14 -1.73895 -0.00000 0.00000 0.00011 0.00005 -1.73890 X15 0.89330 -0.00000 0.00000 -0.00010 -0.00009 0.89322 Y15 -2.73619 0.00000 0.00000 -0.00044 -0.00044 -2.73663 Z15 1.70933 0.00000 0.00000 -0.00001 -0.00005 1.70928 X16 -7.42999 0.00000 0.00000 0.00001 0.00002 -7.42997 Y16 -1.42088 0.00000 0.00000 0.00017 0.00015 -1.42073 Z16 0.92515 -0.00000 0.00000 0.00012 0.00010 0.92525 X17 -6.47235 0.00000 0.00000 -0.00005 -0.00004 -6.47239 Y17 -0.47341 0.00000 0.00000 -0.00010 -0.00006 -0.47347 Z17 -3.35207 0.00000 0.00000 0.00004 0.00004 -3.35204 X18 4.97648 0.00000 0.00000 -0.00011 -0.00010 4.97638 Y18 -1.87411 -0.00000 0.00000 -0.00037 -0.00037 -1.87447 Z18 2.05888 0.00000 0.00000 -0.00001 -0.00003 2.05886 X19 -9.97210 -0.00000 0.00000 -0.00003 -0.00003 -9.97213 Y19 -1.71906 0.00000 0.00000 0.00038 0.00036 -1.71870 Z19 0.37531 0.00000 0.00000 0.00022 0.00019 0.37550 X20 -9.00399 0.00000 0.00000 -0.00010 -0.00009 -9.00408 Y20 -0.75694 0.00000 0.00000 0.00010 0.00014 -0.75680 Z20 -4.00232 -0.00000 0.00000 0.00014 0.00013 -4.00220 X21 -6.03097 -0.00000 0.00000 0.00061 0.00060 -6.03037 Y21 4.66460 0.00000 0.00000 0.00020 0.00017 4.66477 Z21 2.47216 -0.00000 0.00000 -0.00027 -0.00021 2.47195 X22 4.50221 -0.00000 0.00000 -0.00005 -0.00004 4.50217 Y22 -2.41624 0.00000 0.00000 -0.00065 -0.00068 -2.41692 Z22 4.55166 0.00000 0.00000 -0.00006 -0.00008 4.55157 X23 -10.72032 0.00000 0.00000 -0.00009 -0.00008 -10.72040 Y23 -1.37431 0.00000 0.00000 0.00034 0.00035 -1.37396 Z23 -2.11707 -0.00000 0.00000 0.00023 0.00021 -2.11686 X24 7.40165 -0.00000 0.00000 -0.00018 -0.00017 7.40148 Y24 -1.09188 -0.00000 0.00000 -0.00010 -0.00008 -1.09196 Z24 0.96406 0.00000 0.00000 0.00003 0.00002 0.96408 X25 -5.24821 0.00000 0.00000 0.00078 0.00076 -5.24744 Y25 6.76437 0.00000 0.00000 -0.00003 -0.00001 6.76435 Z25 -0.76570 -0.00000 0.00000 -0.00038 -0.00029 -0.76599 X26 9.66964 0.00000 0.00000 -0.00018 -0.00018 9.66946 Y26 -1.24881 -0.00000 0.00000 0.00020 0.00021 -1.24860 Z26 2.32496 0.00000 0.00000 0.00008 0.00007 2.32503 X27 7.45327 -0.00000 0.00000 -0.00025 -0.00024 7.45303 Y27 -0.15189 -0.00000 0.00000 -0.00010 -0.00005 -0.15194 Z27 -1.51371 0.00000 0.00000 0.00003 0.00003 -1.51368 X28 11.93011 -0.00000 0.00000 -0.00027 -0.00027 11.92984 Y28 -0.46953 -0.00000 0.00000 0.00053 0.00055 -0.46898 Z28 1.25676 0.00000 0.00000 0.00013 0.00014 1.25690 X29 9.70605 -0.00000 0.00000 -0.00033 -0.00033 9.70572 Y29 0.62967 -0.00000 0.00000 0.00022 0.00029 0.62996 Z29 -2.59910 0.00000 0.00000 0.00008 0.00010 -2.59901 X30 11.96082 -0.00000 0.00000 -0.00034 -0.00034 11.96048 Y30 0.47964 -0.00000 0.00000 0.00055 0.00061 0.48024 Z30 -1.21727 0.00000 0.00000 0.00014 0.00015 -1.21712 X31 14.29005 0.00000 0.00000 -0.00045 -0.00045 14.28960 Y31 1.28377 -0.00000 0.00000 0.00094 0.00102 1.28480 Z31 -2.32581 -0.00000 0.00000 0.00020 0.00023 -2.32558 X32 -2.94051 -0.00000 0.00000 -0.00017 -0.00016 -2.94067 Y32 -3.84347 0.00000 0.00000 -0.00015 -0.00017 -3.84365 Z32 1.96056 0.00000 0.00000 0.00008 0.00003 1.96059 X33 -0.51497 -0.00000 0.00000 0.00033 0.00033 -0.51464 Y33 1.95535 0.00000 0.00000 -0.00036 -0.00038 1.95497 Z33 2.12840 -0.00000 0.00000 -0.00025 -0.00022 2.12817 X34 -3.20104 -0.00000 0.00000 0.00025 0.00025 -3.20080 Y34 0.72341 0.00000 0.00000 -0.00003 -0.00007 0.72334 Z34 3.73499 0.00000 0.00000 -0.00014 -0.00012 3.73486 X35 -0.22169 -0.00000 0.00000 -0.00022 -0.00021 -0.22189 Y35 -4.05541 -0.00000 0.00000 -0.00063 -0.00057 -4.05598 Z35 -3.14256 0.00000 0.00000 0.00007 0.00002 -3.14253 X36 -3.38115 -0.00000 0.00000 -0.00031 -0.00029 -3.38144 Y36 -5.05852 0.00000 0.00000 -0.00031 -0.00027 -5.05880 Z36 -2.60367 0.00000 0.00000 0.00012 0.00006 -2.60361 X37 -0.83058 -0.00000 0.00000 -0.00046 -0.00044 -0.83102 Y37 -6.68354 -0.00000 0.00000 -0.00048 -0.00045 -6.68399 Z37 -1.14864 0.00000 0.00000 0.00020 0.00012 -1.14852 X38 -1.79371 0.00000 0.00000 0.00024 0.00024 -1.79347 Y38 2.24250 -0.00000 0.00000 -0.00046 -0.00042 2.24209 Z38 -2.47791 -0.00000 0.00000 -0.00024 -0.00020 -2.47811 X39 -5.08205 0.00000 0.00000 -0.00005 -0.00005 -5.08210 Y39 -0.00251 -0.00000 0.00000 -0.00028 -0.00022 -0.00273 Z39 -4.78244 -0.00000 0.00000 -0.00002 -0.00002 -4.78246 X40 -11.32042 0.00000 0.00000 -0.00003 -0.00002 -11.32044 Y40 -2.19817 0.00000 0.00000 0.00058 0.00054 -2.19763 Z40 1.84042 -0.00000 0.00000 0.00028 0.00025 1.84067 X41 -9.65646 0.00000 0.00000 -0.00014 -0.00013 -9.65659 Y41 -0.50579 0.00000 0.00000 0.00007 0.00014 -0.50565 Z41 -5.92889 -0.00000 0.00000 0.00015 0.00014 -5.92875 X42 -6.82955 0.00000 0.00000 0.00056 0.00055 -6.82900 Y42 3.87265 0.00000 0.00000 0.00037 0.00031 3.87297 Z42 4.17725 -0.00000 0.00000 -0.00022 -0.00017 4.17708 X43 5.78708 -0.00000 0.00000 -0.00003 -0.00002 5.78706 Y43 -2.37291 0.00000 0.00000 -0.00079 -0.00084 -2.37375 Z43 6.13907 0.00000 0.00000 -0.00007 -0.00009 6.13897 X44 -5.37658 0.00000 0.00000 0.00091 0.00089 -5.37569 Y44 8.16753 0.00000 0.00000 -0.00008 -0.00005 8.16748 Z44 -2.24462 -0.00000 0.00000 -0.00044 -0.00034 -2.24496 X45 9.67859 -0.00000 0.00000 -0.00012 -0.00012 9.67848 Y45 -2.01287 -0.00000 0.00000 0.00023 0.00021 -2.01266 Z45 4.22958 0.00000 0.00000 0.00009 0.00007 4.22965 X46 5.69147 0.00000 0.00000 -0.00024 -0.00024 5.69123 Y46 -0.04643 -0.00000 0.00000 -0.00034 -0.00028 -0.04671 Z46 -2.55801 0.00000 0.00000 -0.00001 -0.00000 -2.55801 X47 13.68337 -0.00000 0.00000 -0.00028 -0.00028 13.68309 Y47 -0.59812 -0.00000 0.00000 0.00077 0.00079 -0.59732 Z47 2.31350 0.00000 0.00000 0.00018 0.00019 2.31369 X48 9.74035 0.00000 0.00000 -0.00039 -0.00038 9.73996 Y48 1.36215 -0.00000 0.00000 0.00021 0.00031 1.36246 Z48 -4.51488 0.00000 0.00000 0.00008 0.00011 -4.51477 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-6.102140D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.237850D+01 0.604554D+01 0.201658D+02 x -0.167235D+01 -0.425069D+01 -0.141788D+02 y -0.966836D+00 -0.245745D+01 -0.819718D+01 z 0.138771D+01 0.352720D+01 0.117655D+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 0.280645D+03 0.415873D+02 0.462721D+02 aniso 0.218006D+03 0.323052D+02 0.359444D+02 xx 0.405304D+03 0.600599D+02 0.668257D+02 yx 0.267044D+02 0.395718D+01 0.440296D+01 yy 0.180218D+03 0.267055D+02 0.297139D+02 zx -0.204335D+02 -0.302794D+01 -0.336903D+01 zy -0.400647D+02 -0.593698D+01 -0.660578D+01 zz 0.256413D+03 0.379965D+02 0.422769D+02 ---------------------------------------------------------------------- Dipole orientation: 16 5.01087342 -1.10743301 3.21776501 9 -1.93609267 1.01234630 7.39398571 9 -10.65505549 -0.19945890 8.35658103 8 -2.73108532 -0.30338695 -0.52111966 7 -2.39830083 4.62701056 2.05120247 7 2.72431730 -2.17569557 -0.91605074 7 -3.76947975 4.86014445 -0.08749987 7 -5.11926020 7.63922559 2.85497511 7 8.51503605 -2.49613051 -14.04938447 6 -2.02298389 0.00973823 2.01934612 6 -0.22460449 -2.21045391 2.72329819 6 -0.62827033 2.56819167 2.30410401 6 -4.33651647 -0.05360918 3.75752480 6 -1.39611289 -4.75631926 2.01575482 6 2.31012833 -1.91708225 1.48142816 6 -4.20332301 0.44455343 6.34145001 6 -6.72304885 -0.61834977 2.78749219 6 5.20867272 -1.73987313 -1.53598144 6 -6.28454082 0.41282496 7.92924812 6 -8.87030595 -0.67965203 4.30338162 6 -3.25178619 6.27132797 3.78668667 6 6.73302541 -1.12654238 0.47223245 6 -8.61380437 -0.15646411 6.86104101 6 5.96570263 -1.92204489 -4.19787804 6 -5.36899020 6.69453638 0.49368844 6 8.51079333 -1.91877219 -4.93472865 6 4.08939445 -2.09665454 -6.06189702 6 9.17380445 -2.06303737 -7.46408851 6 4.73461255 -2.24446845 -8.59680970 6 7.28407989 -2.22412858 -9.31495752 6 7.96152570 -2.37493609 -11.92630297 1 0.04977973 -2.11469770 4.77370672 1 0.78936945 2.70943028 0.80904209 1 0.29389090 2.74393735 4.13576763 1 -1.63004705 -4.86962126 -0.02913806 1 -3.24313126 -4.97873469 2.91448028 1 -0.17251873 -6.30309677 2.63062184 1 -3.38071102 1.32501263 -1.09608298 1 -6.85751861 -1.02895844 0.78400736 1 -6.09528264 0.82264236 9.92681880 1 -10.71899352 -1.12006841 3.53601655 1 -2.45922935 6.39926416 5.66490700 1 8.72504534 -0.67438203 0.47737337 1 -6.75039499 7.37328197 -0.84928460 1 9.99402115 -1.83050692 -3.51921717 1 2.12434966 -2.10868802 -5.47530584 1 11.14589113 -2.06511055 -8.02801894 1 3.27898556 -2.37335621 -10.03640062 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.237850D+01 0.604554D+01 0.201658D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.237850D+01 0.604554D+01 0.201658D+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 0.280645D+03 0.415873D+02 0.462721D+02 aniso 0.218006D+03 0.323052D+02 0.359444D+02 xx 0.308140D+03 0.456617D+02 0.508055D+02 yx -0.142560D+02 -0.211252D+01 -0.235050D+01 yy 0.165332D+03 0.244997D+02 0.272596D+02 zx -0.640981D+02 -0.949836D+01 -0.105684D+02 zy 0.254549D+02 0.377202D+01 0.419694D+01 zz 0.368463D+03 0.546005D+02 0.607513D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\28-Jul-2023\0\\# apf/6-31g(d,p) nosymm p freq int=ultrafine Emp iricalDispersion=PFD\\gaussian input\\0,1\S,0.732313,-1.695649,2.61964 4\F,-3.552444,-0.925749,1.780235\F,-6.968229,-0.874356,-1.427305\O,-0. 771142,0.229164,-1.242308\N,-2.078035,1.980854,0.73625\N,1.540198,-1.0 94353,0.262811\N,-1.803613,2.682364,-0.384085\N,-3.655136,3.495512,0.6 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