Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_IR.com Output=isavuconazole_2113413_M062X_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2490.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= 2492. 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. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=1619000) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-55,75=-5,124=31,140=1,174=1000000,176=1619000/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.58281 5.33017 7.25698 F -1.12961 7.98686 3.82874 F 3.87656 9.62742 3.82279 O 3.10023 5.64719 4.89598 H 3.2959 5.38828 3.97343 N 5.28833 7.37821 0.95525 N 4.4465 5.97245 2.50143 N 4.96948 7.06679 3.0961 N 2.03676 7.54543 8.47429 N -0.3359 9.37818 15.47507 C 4.65941 6.20902 1.21885 C 5.46145 7.89287 2.15661 C 4.9226 7.1986 4.54259 C 3.51547 6.95368 5.05215 C 2.40674 8.0282 4.91203 C 1.04478 7.54421 4.56309 C 0.09988 8.40779 4.14771 C 0.34083 9.83963 4.2868 C 1.62974 10.19692 4.21785 C 2.65939 9.37196 4.35211 C 3.03975 7.603 6.28709 C 2.25933 6.93548 7.34902 C 0.95574 5.54186 8.83947 C 1.29814 6.76865 9.33833 C 0.947 7.311 10.66396 C 0.34498 6.5125 11.64392 C 0.0116 7.04 12.88103 C 0.28299 8.38453 13.15788 C 0.88996 9.18976 12.18896 C 1.21851 8.65344 10.9531 C -0.05981 8.93571 14.44181 H 4.34896 5.51225 0.4542 H 5.91518 8.84365 2.39533 H 0.81489 6.49049 4.65964 H -0.46852 10.47241 4.64506 H 3.65978 8.39612 6.69365 H 0.37223 4.76248 9.30668 H 0.14272 5.46509 11.44573 H -0.4533 6.41961 13.63905 H 1.09863 10.23031 12.41166 H 1.68933 9.26545 10.19284 H 5.28589 8.19032 4.8028 H 5.56971 6.43801 4.98994 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 1.582809 5.330174 7.256983 2 9 0 -1.129614 7.986861 3.828743 3 9 0 3.876558 9.627415 3.822789 4 8 0 3.100234 5.647190 4.895977 5 1 0 3.295898 5.388278 3.973429 6 7 0 5.288327 7.378210 0.955250 7 7 0 4.446500 5.972454 2.501431 8 7 0 4.969484 7.066791 3.096095 9 7 0 2.036761 7.545432 8.474287 10 7 0 -0.335903 9.378177 15.475068 11 6 0 4.659414 6.209021 1.218848 12 6 0 5.461449 7.892868 2.156610 13 6 0 4.922597 7.198601 4.542593 14 6 0 3.515469 6.953677 5.052153 15 6 0 2.406744 8.028203 4.912032 16 6 0 1.044780 7.544209 4.563091 17 6 0 0.099876 8.407790 4.147712 18 6 0 0.340828 9.839634 4.286803 19 6 0 1.629744 10.196920 4.217846 20 6 0 2.659388 9.371963 4.352107 21 6 0 3.039754 7.603004 6.287088 22 6 0 2.259331 6.935480 7.349020 23 6 0 0.955735 5.541859 8.839467 24 6 0 1.298137 6.768649 9.338326 25 6 0 0.946997 7.310995 10.663958 26 6 0 0.344976 6.512504 11.643917 27 6 0 0.011595 7.039996 12.881033 28 6 0 0.282987 8.384530 13.157879 29 6 0 0.889959 9.189759 12.188961 30 6 0 1.218508 8.653444 10.953098 31 6 0 -0.059812 8.935714 14.441810 32 1 0 4.348955 5.512249 0.454203 33 1 0 5.915176 8.843649 2.395334 34 1 0 0.814890 6.490492 4.659641 35 1 0 -0.468519 10.472410 4.645056 36 1 0 3.659781 8.396120 6.693654 37 1 0 0.372226 4.762484 9.306681 38 1 0 0.142723 5.465090 11.445731 39 1 0 -0.453296 6.419614 13.639054 40 1 0 1.098631 10.230311 12.411656 41 1 0 1.689328 9.265451 10.192842 42 1 0 5.285887 8.190321 4.802801 43 1 0 5.569712 6.438009 4.989937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115472 0.000000 3 F 5.959971 5.268132 0.000000 4 O 2.824434 4.950218 4.194830 0.000000 5 H 3.704022 5.134075 4.281371 0.977965 0.000000 6 N 7.591914 7.058143 3.908298 4.828407 4.127833 7 N 5.588249 6.075577 3.928048 2.766239 1.957530 8 N 5.639007 6.211465 2.877389 2.957860 2.527451 9 N 2.568126 5.639315 5.418112 4.187911 5.147471 10 N 9.359739 11.755961 12.392843 11.732198 12.704211 11 C 6.833516 6.594324 4.367927 4.033358 3.181275 12 C 6.901091 6.800513 2.880397 4.257057 3.776693 13 C 4.691814 6.144932 2.740703 2.419248 2.499473 14 C 3.351449 4.913349 2.964894 1.379753 1.913722 15 C 3.668382 3.698791 2.429873 2.480002 2.939519 16 C 3.528240 2.337348 3.592598 2.816804 3.172266 17 C 4.619348 1.338121 3.982008 4.145234 4.400271 18 C 5.540732 2.409312 3.572357 5.055888 5.352122 19 C 5.737924 3.556658 2.351293 4.829311 5.094983 20 C 5.092483 4.068041 1.351642 3.789997 4.051949 21 C 2.868648 4.855351 3.297158 2.400845 3.213042 22 C 1.744466 4.998270 4.721890 2.895553 3.855246 23 C 1.715310 5.952652 7.098594 4.490110 5.401692 24 C 2.546024 6.142762 6.726213 4.923382 5.888853 25 C 3.991915 7.175603 7.794211 6.377639 7.346928 26 C 4.709068 8.088578 9.129337 7.339953 8.295071 27 C 6.084582 9.172942 10.182557 8.674141 9.636401 28 C 6.770465 9.443853 10.079803 9.148166 10.119747 29 C 6.300861 8.684405 8.894051 8.403733 9.366684 30 C 4.983784 7.530899 7.671711 7.019058 7.980767 31 C 8.204868 10.708968 11.346236 10.579377 11.551281 32 H 7.345919 6.893906 5.339019 4.615936 3.675493 33 H 7.399293 7.240015 2.609191 4.939075 4.614173 34 H 2.946561 2.590484 4.462557 2.447409 2.800208 35 H 6.121495 2.698401 4.502203 6.006805 6.361628 36 H 3.745821 5.595848 3.131285 3.331869 4.071750 37 H 2.447253 6.531457 8.125329 5.261088 6.114168 38 H 4.431440 8.123834 9.453873 7.188832 8.110716 39 H 6.787005 9.957704 11.198066 9.469193 10.418465 40 H 7.128564 9.146832 9.047044 9.027560 9.973813 41 H 4.910908 7.076933 6.744818 6.568047 7.502975 42 H 5.283582 6.492214 2.238721 3.354590 3.535443 43 H 4.718283 6.973398 3.794907 2.594715 2.702860 6 7 8 9 10 6 N 0.000000 7 N 2.252887 0.000000 8 N 2.186746 1.350819 0.000000 9 N 8.193690 6.629940 6.144502 0.000000 10 N 15.698947 14.240280 13.664868 7.615735 0.000000 11 C 1.353521 1.321482 2.087096 7.829796 15.434913 12 C 1.318374 2.199321 1.344271 7.194598 14.601259 13 C 3.610408 2.428260 1.453248 4.889433 12.325639 14 C 4.484180 2.887179 2.439901 3.774620 11.373145 15 C 4.937827 3.767984 3.284749 3.613809 10.996466 16 C 5.572411 4.276980 4.217026 4.035032 11.150828 17 C 6.178339 5.247308 5.159192 4.818136 11.377194 18 C 6.452565 5.916010 5.525477 5.067008 11.218208 19 C 5.654634 5.359693 4.712738 5.031237 11.456839 20 C 4.735505 4.263265 3.496845 4.551510 11.519204 21 C 5.790951 4.355322 3.767468 2.406896 9.948129 22 C 7.088803 5.404650 5.044754 1.299155 8.873256 23 C 9.181744 7.248555 7.170908 2.305706 7.772829 24 C 9.304254 7.568966 7.247974 1.376779 6.865808 25 C 10.635350 8.981373 8.573948 2.457073 5.391276 26 C 11.808208 10.034899 9.734401 3.738400 4.832535 27 C 13.045405 11.337732 10.969339 4.876082 3.509539 28 C 13.227633 11.692426 11.177620 5.071079 2.596098 29 C 12.199328 10.809638 10.189687 4.221110 3.512369 30 C 10.869527 9.436012 8.849847 2.835795 4.836284 31 C 14.591632 13.101924 12.550376 6.476097 1.157420 32 H 2.148320 2.100582 3.127499 8.590799 16.202459 33 H 2.148091 3.226767 2.131343 7.326741 14.506590 34 H 5.875559 4.256151 4.476321 4.142148 11.253289 35 H 7.505333 7.000153 6.600712 5.432001 10.885959 36 H 6.051246 4.905896 4.052761 2.555096 9.697585 37 H 10.037752 8.023413 8.063249 3.347888 7.736606 38 H 11.840079 9.938834 9.776476 4.092027 5.637099 39 H 13.955788 12.175985 11.873473 5.843173 3.483938 40 H 12.527461 11.293809 10.572182 4.857112 3.488340 41 H 10.091956 8.809292 8.121413 2.456136 5.658284 42 H 3.932325 3.304513 2.067674 4.944948 12.120759 43 H 4.152331 2.769659 2.083813 5.084174 12.387851 11 12 13 14 15 11 C 0.000000 12 C 2.087582 0.000000 13 C 3.477904 2.542692 0.000000 14 C 4.069072 3.612906 1.516459 0.000000 15 C 4.692926 4.116053 2.674741 1.550326 0.000000 16 C 5.102183 5.041793 3.893242 2.586931 1.486928 17 C 5.848266 5.742482 4.987655 3.820829 2.459657 18 C 6.422140 5.877787 5.294629 4.358079 2.817836 19 C 5.837485 4.923344 4.465228 3.843261 2.406025 20 C 4.880739 3.854799 3.143549 2.659144 1.477510 21 C 5.500322 4.796819 2.598442 1.474108 1.572347 22 C 6.623228 6.175052 3.877918 2.617979 2.674824 23 C 8.499187 8.395789 6.078151 4.784268 4.869505 24 C 8.805526 8.376997 6.026659 4.829293 4.733663 25 C 10.208158 9.648514 7.299941 6.181996 5.977449 26 C 11.286653 10.867046 8.476682 7.327893 7.201840 27 C 12.581705 12.059915 9.678465 8.577642 8.379634 28 C 12.900636 12.169064 9.856752 8.843024 8.522400 29 C 11.976517 11.100834 8.870954 7.926373 7.523533 30 C 10.609932 9.795878 7.545291 6.556401 6.188482 31 C 14.302191 13.509182 11.217685 10.240936 9.885552 32 H 1.080073 3.131003 4.459572 4.890149 5.474892 33 H 3.146796 1.080205 2.881339 4.048367 4.394066 34 H 5.167073 5.460983 4.169937 2.767984 2.227612 35 H 7.497405 6.928991 6.308126 5.330982 3.783195 36 H 5.979646 4.907549 2.766915 2.189976 2.208991 37 H 9.267443 9.317887 7.024036 5.725584 5.840987 38 H 11.204600 10.975916 8.573539 7.380322 7.374589 39 H 13.433007 13.000046 10.594935 9.474766 9.323535 40 H 12.414866 11.387001 9.259381 8.410691 7.924948 41 H 9.934573 8.982979 6.830169 5.925013 5.471053 42 H 4.142793 2.668638 1.087748 2.173901 2.885772 43 H 3.886154 3.186860 1.094246 2.118891 3.541067 16 17 18 19 20 16 C 0.000000 17 C 1.345792 0.000000 18 C 2.416787 1.458623 0.000000 19 C 2.738294 2.355080 1.339296 0.000000 20 C 2.447888 2.742719 2.366157 1.326178 0.000000 21 C 2.637336 3.723908 4.035822 3.605314 2.649159 22 C 3.099530 4.132713 4.635940 4.564824 3.883038 23 C 4.722788 5.564047 6.290924 6.594184 6.140727 24 C 4.844435 5.573606 5.988762 6.171087 5.787282 25 C 6.106106 6.661984 6.886912 7.095567 6.857065 26 C 7.189731 7.735973 8.074462 8.388807 8.167221 27 C 8.397015 8.840223 9.044731 9.361377 9.229922 28 C 8.669305 9.012057 8.989809 9.220776 9.174090 29 C 7.802929 8.117721 7.947829 8.068478 8.036191 30 C 6.487894 6.901084 6.827654 6.922070 6.794519 31 C 10.037206 10.308863 10.203027 10.439094 10.458799 32 H 5.650610 6.330943 7.034214 6.595852 5.739833 33 H 5.487119 6.089213 5.970176 4.849517 3.835131 34 H 1.082816 2.109348 3.403013 3.820573 3.435058 35 H 3.297143 2.198427 1.088023 2.158961 3.328754 36 H 3.478977 4.376629 4.346506 3.673358 2.726884 37 H 5.540033 6.322768 7.139861 7.550542 7.143263 38 H 7.246184 7.869079 8.392028 8.766058 8.480375 39 H 9.267257 9.713105 9.989583 10.361769 10.229983 40 H 8.295663 8.521260 8.169463 8.211073 8.254033 41 H 5.922180 6.309163 6.085182 6.047459 5.921701 42 H 4.296733 5.231744 5.238329 4.211412 2.915116 43 H 4.677701 5.874392 6.277474 5.499899 4.181495 21 22 23 24 25 21 C 0.000000 22 C 1.477277 0.000000 23 C 3.886656 2.421358 0.000000 24 C 3.611015 2.215641 1.367886 0.000000 25 C 4.860236 3.584975 2.541394 1.474700 0.000000 26 C 6.094804 4.721208 3.029871 2.507963 1.400120 27 C 7.277832 5.972136 4.412490 3.778835 2.421536 28 C 7.444348 6.304643 5.213641 4.269729 2.795180 29 C 6.478543 5.511985 4.952839 3.762247 2.420463 30 C 5.117813 4.126026 3.770736 2.483200 1.399818 31 C 8.825130 7.725738 6.628411 5.708393 4.233857 32 H 6.333073 7.343747 9.045854 9.477008 10.910908 33 H 4.995298 6.445566 8.776373 8.592311 9.767393 34 H 2.972589 3.084993 4.288436 4.711793 6.061559 35 H 4.820554 5.221347 6.628116 6.234236 6.944452 36 H 1.085708 2.127025 4.479195 3.901322 4.929504 37 H 4.929726 3.480735 1.079906 2.209754 2.944057 38 H 6.290871 4.839950 2.731207 2.734118 2.159952 39 H 8.225157 6.869424 5.078568 4.656780 3.406843 40 H 6.941256 6.150888 5.895976 4.633386 3.405855 41 H 4.454469 3.720348 4.029258 2.667817 2.143106 42 H 2.755569 4.149446 6.485310 6.204377 7.345226 43 H 3.072540 4.095287 6.075422 6.104438 7.370625 26 27 28 29 30 26 C 0.000000 27 C 1.385585 0.000000 28 C 2.408403 1.399310 0.000000 29 C 2.785996 2.423214 1.398432 0.000000 30 C 2.413279 2.788689 2.410098 1.386700 0.000000 31 C 3.723440 2.456597 1.438678 2.458034 3.726243 32 H 11.926527 13.250389 13.644247 12.774712 11.397087 33 H 11.045255 12.167798 12.155851 11.013071 9.763718 34 H 7.000101 8.278800 8.722978 7.998896 6.666999 35 H 8.082492 8.935507 8.797281 7.771818 6.778355 36 H 6.248283 7.309719 7.293084 6.204851 4.916187 37 H 2.919929 4.253599 5.287618 5.308140 4.308881 38 H 1.085016 2.134857 3.387367 3.870906 3.400824 39 H 2.150916 1.084248 2.152797 3.403058 3.872891 40 H 3.870337 3.402950 2.151518 1.084383 2.151342 41 H 3.389929 3.872184 3.397832 2.151560 1.083611 42 H 8.603984 9.715927 9.740331 8.653232 7.388113 43 H 8.460429 9.670804 9.922383 9.016549 7.707167 31 32 33 34 35 31 C 0.000000 32 H 15.060229 0.000000 33 H 13.447176 4.161642 0.000000 34 H 10.121020 5.579631 6.056183 0.000000 35 H 9.924962 8.085450 6.961729 4.183661 0.000000 36 H 8.611646 6.908142 4.874694 3.982717 5.054760 37 H 6.631143 9.733596 9.754328 4.977644 7.418952 38 H 4.589416 11.768955 11.253691 6.895961 8.467352 39 H 2.670207 14.061480 13.147419 9.068802 9.864958 40 H 2.671984 13.259163 11.200386 8.611649 7.926831 41 H 4.606728 10.770387 8.879011 6.251508 6.073795 42 H 11.047289 5.192323 2.572691 4.785366 6.192415 43 H 11.281311 4.787501 3.555055 4.766569 7.270183 36 37 38 39 40 36 H 0.000000 37 H 5.553309 0.000000 38 H 6.598702 2.263153 0.000000 39 H 8.310389 4.711372 2.465161 0.000000 40 H 6.528345 6.329745 4.955210 4.293762 0.000000 41 H 4.108861 4.774594 4.290042 4.956410 2.490585 42 H 2.502379 7.495270 8.832188 10.684240 8.921286 43 H 3.222528 6.961000 8.489762 10.539648 9.458014 41 42 43 41 H 0.000000 42 H 6.568385 0.000000 43 H 7.079691 1.784986 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249315 0.0637326 0.0617085 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4301907047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.619000 Nuclear repulsion after empirical dispersion term = 2864.4271117814 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1754.20696406 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10407823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 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=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.21D+02 6.12D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.49D+01 8.48D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 8.40D-01 1.01D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 8.26D-03 7.58D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.70D-05 7.66D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.40D-07 4.48D-05. 111 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.11D-09 2.03D-06. 20 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.37D-12 1.54D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.03D-14 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 908 with 132 vectors. Isotropic polarizability for W= 0.000000 271.43 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 -- -89.97754 -25.28873 -25.27429 -19.67975 -14.87670 Alpha occ. eigenvalues -- -14.81565 -14.78153 -14.76945 -14.76298 -10.66920 Alpha occ. eigenvalues -- -10.66292 -10.65307 -10.64422 -10.63759 -10.63605 Alpha occ. eigenvalues -- -10.61767 -10.61748 -10.61358 -10.60629 -10.60084 Alpha occ. eigenvalues -- -10.59812 -10.59338 -10.58780 -10.58660 -10.58169 Alpha occ. eigenvalues -- -10.58048 -10.57968 -10.57655 -10.56983 -10.55505 Alpha occ. eigenvalues -- -8.32292 -6.24262 -6.24032 -6.23842 -1.38430 Alpha occ. eigenvalues -- -1.37457 -1.22691 -1.19930 -1.09870 -1.03710 Alpha occ. eigenvalues -- -1.02000 -1.01439 -0.98572 -0.97229 -0.95732 Alpha occ. eigenvalues -- -0.91367 -0.90773 -0.86840 -0.86761 -0.86069 Alpha occ. eigenvalues -- -0.85007 -0.81882 -0.75344 -0.73794 -0.73639 Alpha occ. eigenvalues -- -0.72100 -0.71403 -0.71062 -0.70258 -0.66912 Alpha occ. eigenvalues -- -0.65658 -0.64770 -0.64158 -0.64058 -0.62658 Alpha occ. eigenvalues -- -0.62017 -0.60237 -0.59993 -0.58238 -0.57719 Alpha occ. eigenvalues -- -0.57235 -0.56678 -0.55429 -0.54720 -0.54054 Alpha occ. eigenvalues -- -0.53719 -0.52859 -0.51797 -0.51640 -0.51454 Alpha occ. eigenvalues -- -0.50884 -0.50012 -0.49822 -0.48316 -0.47920 Alpha occ. eigenvalues -- -0.47702 -0.46556 -0.45696 -0.45062 -0.44774 Alpha occ. eigenvalues -- -0.43848 -0.43004 -0.42331 -0.41684 -0.40829 Alpha occ. eigenvalues -- -0.39648 -0.39358 -0.37047 -0.36820 -0.36134 Alpha occ. eigenvalues -- -0.35840 -0.35124 -0.34614 -0.33689 -0.32869 Alpha occ. eigenvalues -- -0.31260 -0.28834 -0.27303 Alpha virt. eigenvalues -- -0.06828 -0.03444 -0.00197 0.01598 0.02837 Alpha virt. eigenvalues -- 0.04438 0.05846 0.07773 0.08180 0.08606 Alpha virt. eigenvalues -- 0.08933 0.10281 0.11632 0.13349 0.14116 Alpha virt. eigenvalues -- 0.14403 0.15283 0.15931 0.16224 0.16764 Alpha virt. eigenvalues -- 0.17113 0.17850 0.18556 0.19242 0.19698 Alpha virt. eigenvalues -- 0.19777 0.21032 0.21413 0.22499 0.23074 Alpha virt. eigenvalues -- 0.23539 0.23825 0.24436 0.25027 0.26555 Alpha virt. eigenvalues -- 0.26701 0.27799 0.28423 0.28842 0.29212 Alpha virt. eigenvalues -- 0.30470 0.31831 0.32940 0.33680 0.34002 Alpha virt. eigenvalues -- 0.35515 0.36051 0.36491 0.38394 0.38941 Alpha virt. eigenvalues -- 0.39618 0.40358 0.41569 0.43016 0.43789 Alpha virt. eigenvalues -- 0.45146 0.46238 0.47017 0.49336 0.50772 Alpha virt. eigenvalues -- 0.51382 0.52303 0.53288 0.53562 0.54101 Alpha virt. eigenvalues -- 0.54527 0.54936 0.55636 0.56405 0.56763 Alpha virt. eigenvalues -- 0.57605 0.57946 0.58233 0.58720 0.59051 Alpha virt. eigenvalues -- 0.59590 0.60161 0.60410 0.61356 0.61680 Alpha virt. eigenvalues -- 0.62038 0.62305 0.62765 0.63267 0.64193 Alpha virt. eigenvalues -- 0.64251 0.64468 0.64634 0.65962 0.66265 Alpha virt. eigenvalues -- 0.67495 0.67607 0.68864 0.69199 0.69709 Alpha virt. eigenvalues -- 0.70365 0.70792 0.71498 0.72073 0.72144 Alpha virt. eigenvalues -- 0.72726 0.73255 0.74260 0.75161 0.75432 Alpha virt. eigenvalues -- 0.76202 0.77611 0.77926 0.78459 0.79514 Alpha virt. eigenvalues -- 0.80091 0.80546 0.81558 0.81792 0.82034 Alpha virt. eigenvalues -- 0.82893 0.83633 0.83996 0.84197 0.86187 Alpha virt. eigenvalues -- 0.86406 0.86678 0.87094 0.87721 0.88176 Alpha virt. eigenvalues -- 0.88626 0.88783 0.89379 0.89797 0.90335 Alpha virt. eigenvalues -- 0.91335 0.91447 0.91974 0.92597 0.92731 Alpha virt. eigenvalues -- 0.93557 0.94604 0.94959 0.95364 0.96771 Alpha virt. eigenvalues -- 0.97410 0.97860 0.98480 0.99778 1.00585 Alpha virt. eigenvalues -- 1.01828 1.02445 1.03350 1.03849 1.04443 Alpha virt. eigenvalues -- 1.05189 1.06220 1.06902 1.08117 1.08737 Alpha virt. eigenvalues -- 1.11007 1.13156 1.14431 1.14979 1.15204 Alpha virt. eigenvalues -- 1.17983 1.18393 1.18761 1.20498 1.21832 Alpha virt. eigenvalues -- 1.22663 1.23663 1.24983 1.25912 1.27378 Alpha virt. eigenvalues -- 1.28144 1.28555 1.28975 1.29250 1.31608 Alpha virt. eigenvalues -- 1.32750 1.33878 1.35743 1.36567 1.37145 Alpha virt. eigenvalues -- 1.37828 1.38738 1.39209 1.39659 1.40695 Alpha virt. eigenvalues -- 1.42116 1.42599 1.43147 1.43407 1.43892 Alpha virt. eigenvalues -- 1.44280 1.45247 1.46492 1.47165 1.47880 Alpha virt. eigenvalues -- 1.48157 1.48945 1.49222 1.50978 1.52071 Alpha virt. eigenvalues -- 1.52265 1.53899 1.55439 1.56484 1.56836 Alpha virt. eigenvalues -- 1.57175 1.57668 1.57974 1.59612 1.59855 Alpha virt. eigenvalues -- 1.62330 1.64957 1.66074 1.68418 1.69352 Alpha virt. eigenvalues -- 1.69733 1.70397 1.71389 1.74545 1.75176 Alpha virt. eigenvalues -- 1.75834 1.76995 1.78430 1.79911 1.81405 Alpha virt. eigenvalues -- 1.81670 1.82266 1.84315 1.84466 1.84586 Alpha virt. eigenvalues -- 1.85565 1.85636 1.86259 1.86936 1.88658 Alpha virt. eigenvalues -- 1.90221 1.90595 1.90914 1.91411 1.92939 Alpha virt. eigenvalues -- 1.93544 1.95468 1.95529 1.96300 1.97048 Alpha virt. eigenvalues -- 1.97854 1.98330 1.98481 1.99410 2.00422 Alpha virt. eigenvalues -- 2.00785 2.01447 2.01608 2.01797 2.03016 Alpha virt. eigenvalues -- 2.04277 2.04699 2.04896 2.05770 2.06851 Alpha virt. eigenvalues -- 2.07800 2.08856 2.09497 2.10844 2.11606 Alpha virt. eigenvalues -- 2.12843 2.13968 2.14456 2.14816 2.15172 Alpha virt. eigenvalues -- 2.17554 2.18304 2.18497 2.20349 2.21273 Alpha virt. eigenvalues -- 2.22000 2.22790 2.23629 2.25700 2.26641 Alpha virt. eigenvalues -- 2.27815 2.29204 2.30081 2.30322 2.30827 Alpha virt. eigenvalues -- 2.31868 2.32317 2.32400 2.32951 2.34758 Alpha virt. eigenvalues -- 2.36397 2.37585 2.38150 2.39691 2.40205 Alpha virt. eigenvalues -- 2.41258 2.41467 2.42294 2.42998 2.43618 Alpha virt. eigenvalues -- 2.44676 2.46125 2.46730 2.47073 2.48768 Alpha virt. eigenvalues -- 2.49336 2.50379 2.50964 2.51482 2.51887 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4.05758 Alpha virt. eigenvalues -- 4.07356 4.08468 4.12406 4.13745 4.16400 Alpha virt. eigenvalues -- 4.16725 4.18555 4.20562 4.22602 4.28879 Alpha virt. eigenvalues -- 4.31933 4.36591 4.37751 4.40247 4.43326 Alpha virt. eigenvalues -- 4.43464 4.44898 4.47465 4.54549 4.64705 Alpha virt. eigenvalues -- 4.69550 4.72443 4.78083 4.91581 5.15898 Alpha virt. eigenvalues -- 5.41793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.282997 -0.000011 0.000000 0.005605 -0.000162 0.000000 2 F -0.000011 9.087720 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.120844 0.000014 0.000009 -0.000147 4 O 0.005605 -0.000000 0.000014 8.201049 0.290007 -0.000014 5 H -0.000162 0.000000 0.000009 0.290007 0.317709 0.000251 6 N 0.000000 0.000000 -0.000147 -0.000014 0.000251 6.704279 7 N 0.000016 -0.000000 -0.000033 -0.021831 0.052030 -0.065436 8 N -0.000009 0.000000 -0.005072 -0.003397 -0.005805 -0.079991 9 N -0.086680 0.000000 -0.000000 0.000081 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000022 0.000289 -0.000424 0.463764 12 C 0.000000 -0.000000 0.005488 -0.000251 0.000951 0.517764 13 C 0.000425 0.000000 0.000863 -0.048489 -0.007194 0.004725 14 C 0.000481 -0.000014 -0.002833 0.250573 -0.027312 -0.000316 15 C -0.002108 0.002901 -0.062765 -0.056557 -0.003111 -0.000069 16 C 0.002070 -0.043353 0.001475 0.000291 0.000816 -0.000000 17 C 0.000813 0.282279 0.000062 0.000952 -0.000005 0.000000 18 C -0.000006 -0.041592 0.002346 -0.000025 -0.000001 -0.000000 19 C -0.000036 0.003774 -0.038556 -0.000026 -0.000003 0.000001 20 C -0.000183 0.000114 0.257401 0.001280 0.000084 0.000005 21 C -0.073267 0.000002 0.002116 -0.043636 0.006389 0.000003 22 C 0.327893 0.000001 -0.000008 -0.002683 0.000029 0.000000 23 C 0.296743 0.000000 0.000000 0.000387 -0.000002 0.000000 24 C -0.074382 -0.000000 -0.000000 0.000010 -0.000000 0.000000 25 C 0.002985 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000207 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000128 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 -0.000000 -0.000000 0.000000 0.000005 -0.000040 -0.040623 33 H -0.000000 -0.000000 0.001938 0.000000 -0.000012 -0.028171 34 H 0.001748 -0.001180 -0.000010 0.005338 0.000337 0.000000 35 H -0.000002 0.000467 -0.000008 0.000000 -0.000000 0.000000 36 H 0.003789 0.000000 0.000443 0.001520 -0.000111 0.000000 37 H -0.029488 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000007 0.000000 0.008166 0.002904 -0.000079 0.000246 43 H 0.000051 -0.000000 0.000319 0.000042 0.000120 -0.000143 7 8 9 10 11 12 1 S 0.000016 -0.000009 -0.086680 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000033 -0.005072 -0.000000 0.000000 0.000022 0.005488 4 O -0.021831 -0.003397 0.000081 0.000000 0.000289 -0.000251 5 H 0.052030 -0.005805 0.000002 0.000000 -0.000424 0.000951 6 N -0.065436 -0.079991 0.000000 0.000000 0.463764 0.517764 7 N 6.857715 0.256131 0.000000 0.000000 0.465171 -0.112329 8 N 0.256131 6.813444 0.000000 0.000000 -0.123034 0.371763 9 N 0.000000 0.000000 6.905935 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.679300 0.000000 0.000000 11 C 0.465171 -0.123034 0.000000 0.000000 4.663696 -0.118720 12 C -0.112329 0.371763 -0.000000 0.000000 -0.118720 4.679060 13 C -0.056901 0.236165 -0.000029 0.000000 0.008974 -0.033754 14 C 0.002466 -0.054937 0.003287 -0.000000 0.000274 0.000826 15 C 0.000143 -0.002259 -0.001031 -0.000000 -0.000020 0.000584 16 C 0.000042 0.000119 -0.000426 0.000000 0.000014 -0.000005 17 C -0.000002 -0.000004 -0.000012 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000008 0.000000 0.000000 -0.000000 19 C 0.000001 -0.000102 -0.000004 -0.000000 0.000000 -0.000052 20 C 0.000003 0.000381 0.000019 0.000000 -0.000002 0.000161 21 C 0.000278 0.004294 -0.054548 0.000000 0.000005 -0.000136 22 C 0.000001 -0.000065 0.458921 0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 -0.122358 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.437976 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.064293 0.000011 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005183 -0.000089 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000119 0.000380 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000008 -0.094943 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000668 0.000420 0.000000 0.000000 30 C 0.000000 0.000000 -0.010609 -0.000087 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.878659 0.000000 0.000000 32 H -0.050190 0.004971 -0.000000 0.000000 0.406526 0.006339 33 H 0.002611 -0.046851 -0.000000 0.000000 0.005963 0.395927 34 H -0.000025 0.000008 0.000084 0.000000 -0.000001 -0.000001 35 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000006 0.000118 -0.001140 -0.000000 0.000000 -0.000002 37 H -0.000000 -0.000000 0.004360 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000014 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000583 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000003 0.000551 0.000000 -0.000000 41 H 0.000000 0.000000 0.014351 -0.000000 0.000000 0.000000 42 H 0.003698 -0.036517 -0.000003 0.000000 -0.000235 -0.001836 43 H 0.000234 -0.043047 -0.000003 0.000000 0.000165 0.001042 13 14 15 16 17 18 1 S 0.000425 0.000481 -0.002108 0.002070 0.000813 -0.000006 2 F 0.000000 -0.000014 0.002901 -0.043353 0.282279 -0.041592 3 F 0.000863 -0.002833 -0.062765 0.001475 0.000062 0.002346 4 O -0.048489 0.250573 -0.056557 0.000291 0.000952 -0.000025 5 H -0.007194 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0.101873 -0.046797 -0.001485 -0.001408 22 C 0.001114 -0.017312 -0.034919 -0.002066 0.000700 0.000086 23 C 0.000002 0.000031 0.000128 -0.000246 -0.000021 -0.000000 24 C 0.000000 -0.000228 0.000028 0.000104 0.000001 -0.000000 25 C 0.000000 -0.000000 0.000004 0.000002 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -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 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000113 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001431 -0.000044 0.000099 -0.000002 -0.000000 0.000000 34 H 0.000225 -0.003408 -0.039184 0.368583 -0.021305 0.005184 35 H 0.000000 -0.000008 0.000139 0.002926 -0.044010 0.364084 36 H -0.004793 -0.027938 -0.022606 0.002308 0.000111 0.000044 37 H 0.000000 -0.000002 0.000000 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-0.020896 -0.047448 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000181 0.006333 28 C -0.000000 -0.000000 0.000000 0.000001 -0.000001 0.000691 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000235 0.006410 30 C -0.000000 0.000000 -0.000021 -0.000091 0.012712 -0.037766 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000002 -0.000023 0.000004 0.000000 -0.000000 0.000000 34 H 0.000711 0.003438 -0.000612 0.000932 -0.000103 0.000001 35 H -0.024104 0.003503 0.000141 -0.000008 0.000000 0.000000 36 H 0.000245 -0.007506 0.385800 -0.017053 0.000026 0.000401 37 H 0.000000 -0.000000 -0.000072 0.002166 0.358634 -0.003879 38 H -0.000000 0.000000 0.000000 -0.000004 0.004918 -0.011445 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000170 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000169 41 H 0.000000 -0.000000 -0.000033 -0.000295 0.000611 -0.011194 42 H 0.000128 -0.000398 0.000969 0.000263 -0.000000 0.000000 43 H 0.000002 0.000056 -0.003695 -0.000083 -0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002985 0.000207 0.000000 -0.000001 0.000014 0.000128 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 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064293 0.005183 -0.000119 -0.000008 0.000668 -0.010609 10 N 0.000011 -0.000089 0.000380 -0.094943 0.000420 -0.000087 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000227 0.000003 -0.000000 0.000000 -0.000000 -0.000021 22 C 0.012647 -0.000077 0.000002 0.000001 -0.000015 -0.000091 23 C -0.075765 -0.020896 0.000181 -0.000001 -0.000235 0.012712 24 C 0.341059 -0.047448 0.006333 0.000691 0.006410 -0.037766 25 C 4.804450 0.554591 -0.026474 -0.024619 -0.030153 0.508230 26 C 0.554591 4.939832 0.519116 -0.040931 -0.049362 -0.068546 27 C -0.026474 0.519116 4.826945 0.551435 -0.031875 -0.048323 28 C -0.024619 -0.040931 0.551435 4.877086 0.548019 -0.038461 29 C -0.030153 -0.049362 -0.031875 0.548019 4.852827 0.497337 30 C 0.508230 -0.068546 -0.048323 -0.038461 0.497337 4.964991 31 C 0.001088 0.005252 -0.038093 0.234662 -0.038283 0.004781 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.006201 0.002721 0.000117 -0.000000 0.000003 -0.000211 38 H -0.035584 0.368429 -0.032625 0.003443 0.000591 0.004823 39 H 0.002596 -0.029081 0.376753 -0.038037 0.003918 0.000616 40 H 0.002696 0.000604 0.003976 -0.039351 0.377628 -0.028691 41 H -0.035731 0.004482 0.000539 0.003348 -0.034513 0.375974 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001748 -0.000002 0.003789 2 F -0.000000 -0.000000 -0.000000 -0.001180 0.000467 0.000000 3 F 0.000000 0.000000 0.001938 -0.000010 -0.000008 0.000443 4 O 0.000000 0.000005 0.000000 0.005338 0.000000 0.001520 5 H -0.000000 -0.000040 -0.000012 0.000337 -0.000000 -0.000111 6 N 0.000000 -0.040623 -0.028171 0.000000 0.000000 0.000000 7 N 0.000000 -0.050190 0.002611 -0.000025 -0.000000 0.000006 8 N 0.000000 0.004971 -0.046851 0.000008 -0.000000 0.000118 9 N -0.000000 -0.000000 -0.000000 0.000084 -0.000001 -0.001140 10 N 0.878659 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406526 0.005963 -0.000001 -0.000000 0.000000 12 C 0.000000 0.006339 0.395927 -0.000001 -0.000000 -0.000002 13 C 0.000000 -0.000113 0.001431 0.000225 0.000000 -0.004793 14 C -0.000000 -0.000000 -0.000044 -0.003408 -0.000008 -0.027938 15 C 0.000000 0.000000 0.000099 -0.039184 0.000139 -0.022606 16 C 0.000000 0.000000 -0.000002 0.368583 0.002926 0.002308 17 C 0.000000 -0.000000 -0.000000 -0.021305 -0.044010 0.000111 18 C -0.000000 -0.000000 0.000000 0.005184 0.364084 0.000044 19 C -0.000000 0.000000 -0.000002 0.000711 -0.024104 0.000245 20 C 0.000000 0.000000 -0.000023 0.003438 0.003503 -0.007506 21 C -0.000000 0.000000 0.000004 -0.000612 0.000141 0.385800 22 C 0.000000 0.000000 0.000000 0.000932 -0.000008 -0.017053 23 C -0.000000 -0.000000 -0.000000 -0.000103 0.000000 0.000026 24 C -0.000002 0.000000 0.000000 0.000001 0.000000 0.000401 25 C 0.001088 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005252 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038093 0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 C 0.234662 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038283 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004781 -0.000000 0.000000 0.000000 -0.000000 -0.000007 31 C 4.724704 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.512085 -0.000094 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000094 0.488713 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.514761 -0.000087 -0.000127 35 H -0.000000 -0.000000 -0.000000 -0.000087 0.534065 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000127 -0.000003 0.498559 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000211 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004800 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005036 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000177 -0.000000 -0.000000 -0.000000 0.000000 0.000071 42 H 0.000000 0.000004 0.001450 -0.000010 0.000000 0.001707 43 H -0.000000 -0.000001 -0.000022 -0.000009 -0.000000 0.000669 37 38 39 40 41 42 1 S -0.029488 0.000011 -0.000000 -0.000000 0.000095 -0.000007 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 0.008166 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002904 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000079 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000246 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003698 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.036517 9 N 0.004360 0.000014 0.000001 -0.000003 0.014351 -0.000003 10 N 0.000000 -0.000000 0.000583 0.000551 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001836 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.381352 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026456 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001564 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000211 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000128 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000398 21 C -0.000072 0.000000 0.000000 -0.000000 -0.000033 0.000969 22 C 0.002166 -0.000004 -0.000000 0.000000 -0.000295 0.000263 23 C 0.358634 0.004918 0.000005 0.000001 0.000611 -0.000000 24 C -0.003879 -0.011445 -0.000170 -0.000169 -0.011194 0.000000 25 C -0.006201 -0.035584 0.002596 0.002696 -0.035731 0.000000 26 C 0.002721 0.368429 -0.029081 0.000604 0.004482 -0.000000 27 C 0.000117 -0.032625 0.376753 0.003976 0.000539 -0.000000 28 C -0.000000 0.003443 -0.038037 -0.039351 0.003348 0.000000 29 C 0.000003 0.000591 0.003918 0.377628 -0.034513 -0.000000 30 C -0.000211 0.004823 0.000616 -0.028691 0.375974 -0.000000 31 C 0.000000 -0.000211 -0.004800 -0.005036 -0.000177 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001450 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000071 0.001707 37 H 0.497472 0.001890 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001890 0.574866 -0.004328 0.000016 -0.000139 0.000000 39 H -0.000001 -0.004328 0.538479 -0.000139 0.000015 0.000000 40 H 0.000000 0.000016 -0.000139 0.537504 -0.003933 -0.000000 41 H -0.000008 -0.000139 0.000015 -0.003933 0.524975 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.524717 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021353 43 1 S 0.000051 2 F -0.000000 3 F 0.000319 4 O 0.000042 5 H 0.000120 6 N -0.000143 7 N 0.000234 8 N -0.043047 9 N -0.000003 10 N 0.000000 11 C 0.000165 12 C 0.001042 13 C 0.384963 14 C -0.042134 15 C 0.005834 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000056 21 C -0.003695 22 C -0.000083 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000022 34 H -0.000009 35 H -0.000000 36 H 0.000669 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021353 43 H 0.532584 Mulliken charges: 1 1 S 0.340269 2 F -0.291109 3 F -0.292074 4 O -0.583440 5 H 0.375529 6 N -0.476127 7 N -0.333798 8 N -0.286307 9 N -0.489607 10 N -0.464783 11 C 0.227573 12 C 0.287180 13 C -0.092069 14 C 0.296799 15 C -0.124154 16 C -0.135662 17 C 0.329814 18 C -0.171770 19 C -0.077752 20 C 0.324217 21 C -0.157376 22 C 0.088617 23 C -0.390305 24 C 0.258711 25 C 0.068709 26 C -0.143989 27 C -0.108268 28 C 0.057667 29 C -0.103399 30 C -0.136779 31 C 0.237456 32 H 0.161129 33 H 0.177084 34 H 0.164715 35 H 0.162906 36 H 0.185488 37 H 0.172501 38 H 0.125335 39 H 0.153591 40 H 0.154346 41 H 0.161562 42 H 0.163077 43 H 0.184493 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340269 2 F -0.291109 3 F -0.292074 4 O -0.207912 6 N -0.476127 7 N -0.333798 8 N -0.286307 9 N -0.489607 10 N -0.464783 11 C 0.388702 12 C 0.464264 13 C 0.255501 14 C 0.296799 15 C -0.124154 16 C 0.029053 17 C 0.329814 18 C -0.008864 19 C -0.077752 20 C 0.324217 21 C 0.028112 22 C 0.088617 23 C -0.217804 24 C 0.258711 25 C 0.068709 26 C -0.018654 27 C 0.045323 28 C 0.057667 29 C 0.050948 30 C 0.024783 31 C 0.237456 APT charges: 1 1 S -0.021698 2 F -0.516726 3 F -0.594535 4 O -0.797462 5 H 0.486450 6 N -0.524743 7 N -0.368612 8 N -0.363550 9 N -0.528621 10 N -0.395698 11 C 0.290910 12 C 0.380059 13 C 0.340659 14 C 0.743737 15 C -0.442043 16 C -0.137286 17 C 0.469980 18 C 0.300678 19 C -0.596834 20 C 0.882339 21 C 0.046096 22 C 0.381534 23 C -0.082399 24 C 0.121247 25 C 0.258324 26 C -0.157289 27 C 0.026668 28 C -0.038933 29 C 0.056555 30 C -0.173551 31 C 0.256361 32 H 0.073218 33 H 0.109033 34 H 0.134490 35 H 0.021416 36 H 0.002481 37 H 0.097807 38 H 0.048407 39 H 0.053480 40 H 0.053625 41 H 0.089858 42 H 0.042188 43 H -0.027620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.021698 2 F -0.516726 3 F -0.594535 4 O -0.311013 6 N -0.524743 7 N -0.368612 8 N -0.363550 9 N -0.528621 10 N -0.395698 11 C 0.364128 12 C 0.489092 13 C 0.355226 14 C 0.743737 15 C -0.442043 16 C -0.002797 17 C 0.469980 18 C 0.322094 19 C -0.596834 20 C 0.882339 21 C 0.048577 22 C 0.381534 23 C 0.015408 24 C 0.121247 25 C 0.258324 26 C -0.108882 27 C 0.080148 28 C -0.038933 29 C 0.110180 30 C -0.083693 31 C 0.256361 Electronic spatial extent (au): = 99950.7875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3998 Y= -3.3081 Z= -2.7965 Tot= 4.9521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.4548 YY= -221.7287 ZZ= -281.1771 XY= 20.3764 XZ= 23.6358 YZ= -56.7799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 59.3320 YY= 0.0582 ZZ= -59.3903 XY= 20.3764 XZ= 23.6358 YZ= -56.7799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -985.1989 YYY= -4490.7892 ZZZ= -5894.2938 XYY= -195.9872 XXY= -1210.2263 XXZ= -1110.4646 XZZ= -198.3788 YZZ= -2676.9577 YYZ= -1894.2503 XYZ= 234.6127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7579.6233 YYYY= -67668.9802 ZZZZ= -109164.7319 XXXY= -7015.2957 XXXZ= -4077.1163 YYYX= -6628.4613 YYYZ= -34995.7897 ZZZX= -3138.1178 ZZZY= -53527.5656 XXYY= -10730.8281 XXZZ= -12318.3091 YYZZ= -35973.9861 XXYZ= -8383.6354 YYXZ= 546.6892 ZZXY= -729.6449 N-N= 2.864427111781D+03 E-N=-9.834686151315D+03 KE= 1.742198596086D+03 Exact polarizability: 199.159 0.347 251.919 -60.861 20.936 363.213 Approx polarizability: 272.006 19.044 380.132 -45.967 24.019 386.808 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 --- -5.1081 -2.4010 -0.0016 -0.0014 -0.0010 5.6027 Low frequencies --- 12.3391 20.6644 28.4211 Diagonal vibrational polarizability: 164.1642752 115.5068174 43.8907819 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.1390 20.6200 28.3724 Red. masses -- 9.9785 3.7873 9.1115 Frc consts -- 0.0009 0.0009 0.0043 IR Inten -- 0.8064 0.0147 0.6552 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 -0.09 0.04 -0.02 0.01 -0.00 0.03 0.03 -0.03 2 9 0.00 0.10 0.23 0.00 0.05 -0.01 -0.13 0.11 0.27 3 9 0.04 -0.01 0.03 0.02 -0.01 -0.00 -0.13 -0.01 -0.24 4 8 0.00 -0.03 -0.04 -0.03 0.00 -0.00 -0.00 0.04 -0.03 5 1 -0.05 -0.01 -0.06 -0.02 -0.00 -0.00 0.06 0.01 -0.00 6 7 -0.16 0.04 -0.10 0.01 -0.03 0.01 0.19 -0.19 -0.01 7 7 -0.11 0.01 -0.10 -0.01 -0.02 0.00 0.18 -0.12 0.06 8 7 -0.05 -0.02 -0.09 -0.00 -0.02 0.00 0.06 -0.03 -0.00 9 7 0.07 -0.05 -0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.03 10 7 -0.25 0.12 -0.15 -0.01 -0.03 0.01 -0.02 -0.08 0.00 11 6 -0.17 0.05 -0.10 0.00 -0.03 0.01 0.25 -0.21 0.05 12 6 -0.08 0.00 -0.09 0.01 -0.03 0.01 0.07 -0.08 -0.04 13 6 0.02 -0.06 -0.08 -0.01 -0.02 0.00 -0.02 0.08 -0.01 14 6 0.04 -0.04 -0.02 -0.01 -0.00 -0.00 -0.03 0.05 -0.04 15 6 0.06 -0.01 0.05 0.00 0.01 -0.00 -0.03 0.04 -0.04 16 6 0.03 0.03 0.11 -0.00 0.03 -0.01 -0.06 0.05 0.04 17 6 0.03 0.06 0.18 0.01 0.04 -0.01 -0.09 0.08 0.17 18 6 0.07 0.05 0.20 0.03 0.04 -0.01 -0.06 0.07 0.19 19 6 0.07 0.02 0.15 0.03 0.02 -0.01 -0.06 0.05 0.07 20 6 0.06 -0.00 0.08 0.02 0.01 -0.01 -0.06 0.03 -0.06 21 6 0.11 -0.07 0.01 -0.01 0.00 -0.00 -0.02 0.06 -0.04 22 6 0.11 -0.07 0.02 -0.01 0.01 -0.00 -0.01 0.04 -0.04 23 6 0.13 -0.07 0.03 -0.01 0.01 0.00 0.03 0.01 -0.03 24 6 0.08 -0.05 0.00 -0.00 0.01 0.00 0.00 0.02 -0.03 25 6 0.02 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.03 26 6 0.01 -0.00 -0.02 0.23 -0.07 0.08 -0.02 -0.01 -0.05 27 6 -0.06 0.03 -0.05 0.22 -0.07 0.09 -0.02 -0.03 -0.04 28 6 -0.12 0.05 -0.09 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 29 6 -0.10 0.03 -0.09 -0.21 0.05 -0.07 0.00 -0.02 0.00 30 6 -0.03 0.00 -0.06 -0.21 0.06 -0.07 0.01 -0.00 -0.00 31 6 -0.19 0.09 -0.13 -0.01 -0.02 0.01 -0.01 -0.06 -0.01 32 1 -0.22 0.08 -0.11 0.00 -0.03 0.01 0.35 -0.30 0.09 33 1 -0.05 -0.01 -0.08 0.02 -0.04 0.00 -0.01 -0.03 -0.09 34 1 0.01 0.03 0.09 -0.02 0.03 -0.00 -0.06 0.05 0.02 35 1 0.10 0.06 0.26 0.03 0.05 -0.02 -0.01 0.08 0.29 36 1 0.14 -0.09 0.01 0.00 -0.00 -0.00 -0.02 0.06 -0.04 37 1 0.14 -0.08 0.04 -0.03 0.02 0.00 0.05 -0.00 -0.03 38 1 0.04 -0.01 0.01 0.42 -0.12 0.15 -0.03 -0.00 -0.07 39 1 -0.07 0.04 -0.05 0.39 -0.13 0.15 -0.04 -0.04 -0.06 40 1 -0.14 0.05 -0.12 -0.38 0.10 -0.13 0.01 -0.03 0.03 41 1 -0.02 -0.01 -0.06 -0.37 0.11 -0.13 0.02 0.00 0.01 42 1 0.06 -0.08 -0.07 0.00 -0.02 0.00 -0.08 0.12 -0.07 43 1 0.02 -0.09 -0.14 -0.02 -0.03 0.01 0.00 0.15 0.07 4 5 6 A A A Frequencies -- 38.3551 51.9372 56.2629 Red. masses -- 8.4254 7.0638 7.8661 Frc consts -- 0.0073 0.0112 0.0147 IR Inten -- 1.2250 0.7726 0.8652 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.09 -0.03 0.10 -0.05 0.07 0.11 -0.12 0.04 2 9 -0.05 -0.01 0.10 -0.07 0.08 -0.05 -0.01 0.10 -0.15 3 9 -0.05 -0.03 0.03 -0.01 -0.08 -0.06 0.01 0.09 0.19 4 8 -0.01 -0.07 -0.07 -0.13 0.01 -0.04 -0.10 0.04 -0.07 5 1 -0.02 -0.02 -0.09 -0.18 0.05 -0.06 0.02 0.01 -0.03 6 7 0.21 0.17 0.07 0.24 -0.01 0.05 -0.07 -0.02 0.01 7 7 0.02 0.13 -0.07 -0.16 0.10 -0.06 0.21 -0.14 0.06 8 7 0.05 0.06 0.03 -0.02 -0.01 0.01 -0.02 -0.00 0.02 9 7 -0.05 -0.09 -0.03 -0.02 0.00 0.01 -0.08 -0.05 -0.02 10 7 0.20 0.20 -0.07 -0.14 0.04 -0.03 0.10 0.14 -0.06 11 6 0.12 0.20 -0.04 0.00 0.10 -0.03 0.17 -0.14 0.05 12 6 0.17 0.08 0.12 0.22 -0.08 0.08 -0.18 0.06 -0.01 13 6 -0.01 -0.03 0.04 -0.08 -0.04 0.01 -0.06 0.02 0.01 14 6 -0.02 -0.07 -0.02 -0.10 0.00 -0.03 -0.07 0.03 -0.02 15 6 -0.02 -0.07 -0.00 -0.08 0.03 -0.01 -0.07 0.06 0.03 16 6 -0.03 -0.06 -0.00 -0.09 0.06 0.01 -0.06 0.08 -0.02 17 6 -0.04 -0.03 0.08 -0.06 0.06 -0.06 -0.03 0.09 -0.08 18 6 -0.03 -0.04 0.16 -0.01 0.06 -0.16 -0.02 0.08 -0.06 19 6 -0.04 -0.04 0.14 -0.00 0.02 -0.16 -0.02 0.09 0.03 20 6 -0.03 -0.05 0.05 -0.03 -0.00 -0.07 -0.04 0.07 0.08 21 6 -0.03 -0.11 -0.01 -0.07 0.01 -0.02 -0.07 -0.01 0.00 22 6 -0.06 -0.10 -0.03 -0.03 0.00 0.01 -0.04 -0.06 -0.01 23 6 -0.10 -0.06 -0.03 0.16 -0.07 0.10 0.11 -0.14 0.05 24 6 -0.08 -0.07 -0.03 0.08 -0.04 0.06 -0.00 -0.10 0.01 25 6 -0.05 -0.03 -0.04 0.08 -0.03 0.06 -0.01 -0.07 -0.00 26 6 -0.00 0.01 0.01 0.05 -0.02 0.05 -0.02 -0.03 0.02 27 6 0.05 0.06 0.01 0.01 -0.01 0.03 -0.00 0.02 0.01 28 6 0.06 0.08 -0.06 0.01 -0.01 0.03 0.02 0.02 -0.03 29 6 0.00 0.04 -0.12 0.06 -0.02 0.05 0.02 -0.02 -0.06 30 6 -0.05 -0.01 -0.11 0.10 -0.04 0.06 0.00 -0.06 -0.05 31 6 0.13 0.14 -0.07 -0.07 0.01 0.00 0.06 0.08 -0.05 32 1 0.12 0.27 -0.11 -0.06 0.17 -0.08 0.33 -0.24 0.08 33 1 0.22 0.04 0.21 0.37 -0.16 0.15 -0.37 0.16 -0.04 34 1 -0.02 -0.07 -0.06 -0.14 0.07 0.09 -0.07 0.08 -0.02 35 1 -0.02 -0.06 0.23 -0.00 0.11 -0.23 -0.05 0.09 -0.10 36 1 -0.03 -0.12 0.02 -0.04 -0.00 -0.03 -0.06 -0.03 0.03 37 1 -0.13 -0.04 -0.03 0.25 -0.12 0.14 0.20 -0.19 0.08 38 1 0.00 0.00 0.07 0.03 -0.02 0.05 -0.05 -0.03 0.05 39 1 0.09 0.09 0.06 -0.03 0.00 0.02 -0.01 0.05 0.03 40 1 0.00 0.05 -0.18 0.06 -0.02 0.05 0.04 -0.01 -0.10 41 1 -0.09 -0.04 -0.16 0.12 -0.05 0.07 0.00 -0.09 -0.07 42 1 -0.03 -0.04 0.11 -0.05 -0.06 0.05 -0.06 0.02 0.02 43 1 -0.02 -0.05 0.02 -0.13 -0.08 0.03 -0.07 0.02 0.03 7 8 9 A A A Frequencies -- 57.0342 91.5366 99.0538 Red. masses -- 10.4549 7.4857 8.3064 Frc consts -- 0.0200 0.0370 0.0480 IR Inten -- 0.1936 1.3672 1.4785 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 -0.08 0.09 0.02 -0.01 -0.08 0.03 0.00 0.02 2 9 0.01 0.01 0.05 0.04 0.02 -0.05 0.07 -0.03 -0.26 3 9 0.04 -0.04 -0.05 -0.04 0.03 -0.16 -0.09 0.15 0.12 4 8 0.01 0.01 0.03 0.11 0.07 0.14 0.01 0.01 -0.01 5 1 -0.03 0.02 0.02 0.08 0.06 0.14 -0.05 0.02 -0.02 6 7 0.00 -0.02 0.01 -0.08 -0.11 0.06 0.19 -0.20 -0.07 7 7 -0.11 0.04 -0.00 -0.16 0.07 0.17 -0.18 0.04 -0.05 8 7 -0.01 -0.01 0.00 0.02 0.02 0.09 -0.07 -0.00 -0.08 9 7 -0.19 0.09 -0.07 -0.05 -0.05 0.02 0.02 0.02 -0.01 10 7 0.37 -0.16 0.17 0.07 0.22 -0.14 -0.00 -0.07 0.04 11 6 -0.10 0.04 -0.00 -0.22 -0.02 0.15 -0.01 -0.09 -0.05 12 6 0.06 -0.05 0.01 0.06 -0.08 0.03 0.15 -0.15 -0.08 13 6 0.01 -0.01 0.01 0.05 0.12 0.09 -0.02 0.03 -0.07 14 6 0.01 0.01 0.02 0.05 0.09 0.08 0.00 0.01 -0.02 15 6 0.02 0.01 0.01 0.03 0.05 -0.01 -0.01 -0.01 0.00 16 6 0.01 0.01 0.04 0.04 0.03 -0.04 0.02 -0.03 -0.10 17 6 0.02 0.01 0.01 0.03 0.03 -0.01 0.01 -0.02 -0.03 18 6 0.04 0.01 -0.05 0.00 0.03 0.04 -0.08 -0.02 0.25 19 6 0.04 -0.00 -0.08 -0.00 0.03 0.03 -0.09 0.04 0.32 20 6 0.03 -0.01 -0.04 0.01 0.04 -0.03 -0.05 0.06 0.14 21 6 0.02 0.02 0.01 -0.03 0.10 0.04 0.01 -0.00 -0.01 22 6 -0.01 0.03 0.00 -0.04 0.02 -0.01 0.03 0.00 0.00 23 6 0.08 -0.04 0.02 0.02 -0.10 -0.06 0.03 0.02 0.02 24 6 -0.14 0.06 -0.06 -0.02 -0.11 -0.01 0.02 0.03 0.00 25 6 -0.22 0.08 -0.09 -0.01 -0.13 -0.01 0.01 0.04 -0.01 26 6 -0.21 0.06 -0.09 -0.00 -0.11 0.02 -0.00 0.04 -0.01 27 6 -0.13 0.03 -0.05 0.01 -0.06 0.01 -0.01 0.03 -0.01 28 6 -0.07 0.01 -0.01 0.02 -0.06 -0.04 -0.01 0.02 -0.00 29 6 -0.15 0.04 -0.04 0.02 -0.09 -0.06 -0.01 0.03 0.01 30 6 -0.23 0.08 -0.08 0.00 -0.13 -0.05 -0.01 0.04 0.00 31 6 0.15 -0.08 0.08 0.04 0.05 -0.08 -0.01 -0.01 0.02 32 1 -0.17 0.08 -0.01 -0.36 -0.01 0.20 -0.05 -0.09 -0.03 33 1 0.15 -0.09 0.02 0.19 -0.13 -0.05 0.27 -0.20 -0.09 34 1 -0.00 0.02 0.10 0.06 0.02 -0.09 0.09 -0.07 -0.30 35 1 0.05 0.04 -0.08 -0.00 0.01 0.07 -0.11 -0.13 0.37 36 1 0.02 0.03 0.01 -0.10 0.13 0.09 -0.01 0.01 -0.02 37 1 0.18 -0.09 0.05 0.05 -0.14 -0.09 0.03 0.03 0.03 38 1 -0.24 0.07 -0.11 -0.02 -0.11 0.05 0.00 0.04 -0.02 39 1 -0.08 0.00 -0.04 0.01 -0.04 0.03 -0.01 0.02 -0.02 40 1 -0.12 0.03 -0.02 0.03 -0.08 -0.10 -0.02 0.03 0.01 41 1 -0.27 0.09 -0.08 0.00 -0.16 -0.07 -0.00 0.05 0.01 42 1 0.03 -0.02 0.00 -0.00 0.17 0.01 -0.04 0.05 -0.12 43 1 0.01 -0.02 0.00 0.09 0.19 0.14 0.02 0.06 -0.08 10 11 12 A A A Frequencies -- 105.3520 130.2852 147.4521 Red. masses -- 8.1815 10.0022 9.3979 Frc consts -- 0.0535 0.1000 0.1204 IR Inten -- 1.0244 4.4748 4.1998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.05 -0.07 0.04 -0.02 -0.04 0.05 -0.02 0.05 2 9 -0.02 -0.13 0.18 -0.09 -0.04 0.18 0.03 -0.03 0.06 3 9 0.05 0.10 0.25 0.08 0.13 0.29 0.07 0.03 0.02 4 8 -0.02 0.09 -0.01 -0.01 -0.01 0.03 0.06 -0.02 0.00 5 1 -0.07 0.10 -0.03 0.01 -0.03 0.04 0.02 -0.01 -0.01 6 7 0.15 -0.16 -0.06 -0.05 -0.03 0.11 0.08 -0.02 -0.10 7 7 -0.10 0.03 -0.03 -0.05 -0.02 0.12 -0.01 0.02 -0.11 8 7 -0.08 0.03 -0.07 0.07 -0.08 0.11 -0.08 0.05 -0.11 9 7 0.11 -0.06 0.07 -0.16 0.09 -0.16 -0.29 0.12 -0.08 10 7 0.11 0.09 -0.04 -0.20 -0.20 -0.08 -0.15 0.31 -0.09 11 6 0.03 -0.09 -0.03 -0.12 0.01 0.11 0.08 -0.03 -0.10 12 6 0.08 -0.08 -0.08 0.06 -0.08 0.11 -0.02 0.02 -0.11 13 6 -0.02 0.05 -0.06 0.02 -0.04 0.10 0.01 0.01 -0.09 14 6 0.00 0.07 0.01 -0.01 -0.00 0.00 0.04 -0.01 -0.00 15 6 -0.01 0.10 0.13 -0.02 -0.01 -0.10 0.05 -0.02 -0.04 16 6 -0.00 0.05 0.20 -0.01 -0.03 -0.08 0.06 -0.03 -0.03 17 6 -0.02 -0.04 0.05 -0.05 -0.03 0.01 0.05 -0.03 0.01 18 6 -0.04 -0.02 -0.21 -0.03 -0.04 0.00 0.05 -0.03 0.02 19 6 -0.05 0.02 -0.19 -0.04 0.02 -0.03 0.05 -0.02 -0.01 20 6 -0.03 0.07 0.05 -0.03 0.02 0.00 0.06 -0.01 -0.02 21 6 0.09 0.03 0.06 -0.07 0.03 -0.06 -0.01 0.00 -0.00 22 6 0.10 -0.01 0.04 -0.10 0.04 -0.11 -0.11 0.06 -0.02 23 6 -0.08 0.01 -0.08 0.03 0.01 -0.05 -0.10 0.03 -0.02 24 6 0.01 -0.05 -0.00 -0.07 0.07 -0.12 -0.24 0.09 -0.06 25 6 -0.02 -0.05 -0.01 0.03 0.07 -0.11 -0.15 0.01 0.01 26 6 -0.03 -0.05 -0.01 0.09 0.05 -0.09 -0.03 -0.05 0.04 27 6 -0.04 -0.03 -0.02 0.16 0.04 -0.07 0.12 -0.14 0.13 28 6 -0.04 -0.03 -0.03 0.18 0.03 -0.07 0.14 -0.15 0.18 29 6 -0.05 -0.03 -0.04 0.17 0.04 -0.07 0.10 -0.12 0.18 30 6 -0.04 -0.05 -0.03 0.10 0.06 -0.10 -0.05 -0.03 0.11 31 6 0.02 0.01 -0.03 0.04 -0.04 -0.08 0.02 -0.02 0.10 32 1 0.04 -0.12 -0.01 -0.22 0.05 0.11 0.15 -0.06 -0.10 33 1 0.13 -0.10 -0.11 0.14 -0.12 0.11 -0.05 0.04 -0.11 34 1 -0.01 0.07 0.38 -0.00 -0.03 -0.04 0.07 -0.03 -0.03 35 1 -0.08 0.03 -0.37 -0.02 -0.06 0.05 0.06 -0.04 0.06 36 1 0.12 0.00 0.06 -0.11 0.06 -0.06 -0.02 0.01 0.01 37 1 -0.17 0.04 -0.15 0.11 -0.02 0.00 -0.02 -0.01 0.01 38 1 -0.02 -0.05 0.00 0.06 0.06 -0.11 -0.07 -0.03 -0.00 39 1 -0.04 -0.02 -0.01 0.18 0.04 -0.06 0.17 -0.19 0.12 40 1 -0.05 -0.03 -0.05 0.20 0.04 -0.06 0.14 -0.14 0.23 41 1 -0.04 -0.06 -0.04 0.08 0.05 -0.11 -0.10 0.02 0.11 42 1 0.02 0.04 -0.08 0.03 -0.05 0.10 0.03 0.00 -0.08 43 1 -0.02 0.03 -0.09 -0.03 -0.05 0.16 0.05 -0.00 -0.17 13 14 15 A A A Frequencies -- 158.7515 175.2669 191.7014 Red. masses -- 7.7315 7.9679 9.7275 Frc consts -- 0.1148 0.1442 0.2106 IR Inten -- 5.2578 1.0467 1.1318 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 -0.04 0.10 0.04 -0.01 -0.09 -0.07 0.02 2 9 -0.07 -0.01 0.04 0.10 -0.11 -0.14 0.11 -0.20 0.12 3 9 0.03 0.05 0.12 -0.12 -0.04 -0.11 0.01 0.27 -0.14 4 8 -0.07 -0.03 -0.02 -0.19 0.06 -0.11 -0.13 0.10 -0.27 5 1 -0.06 -0.06 -0.01 -0.16 0.07 -0.10 -0.03 0.15 -0.26 6 7 -0.04 0.07 0.05 -0.06 0.08 0.08 -0.06 0.00 -0.01 7 7 0.04 -0.08 -0.03 0.05 -0.09 -0.01 0.04 -0.06 -0.02 8 7 0.09 -0.14 0.04 0.08 -0.15 0.06 0.13 -0.11 0.00 9 7 0.07 0.11 -0.00 0.03 0.04 0.01 -0.09 -0.06 -0.03 10 7 0.20 0.25 -0.05 -0.07 0.05 -0.10 -0.01 -0.02 0.13 11 6 -0.03 0.05 -0.02 -0.03 0.05 0.00 -0.08 0.01 -0.03 12 6 0.03 -0.05 0.09 0.02 -0.05 0.12 0.07 -0.08 0.00 13 6 0.01 -0.14 0.03 -0.02 -0.12 0.05 0.06 -0.05 0.00 14 6 -0.03 -0.04 -0.05 -0.05 0.00 -0.01 0.01 0.03 -0.08 15 6 -0.01 -0.04 -0.13 -0.00 0.09 0.18 0.13 0.13 -0.05 16 6 -0.01 -0.05 -0.14 -0.01 0.07 0.23 0.18 0.07 -0.08 17 6 -0.04 -0.03 -0.02 0.01 0.00 0.07 0.08 -0.02 -0.00 18 6 -0.03 -0.04 0.08 -0.07 0.03 0.02 -0.01 -0.00 -0.00 19 6 -0.04 -0.01 0.03 -0.07 0.03 0.07 -0.03 0.06 -0.04 20 6 -0.03 -0.01 -0.04 -0.05 0.06 0.08 0.07 0.17 -0.04 21 6 -0.03 0.05 -0.09 0.13 -0.01 0.06 -0.02 -0.05 -0.03 22 6 0.01 0.13 -0.03 0.12 0.01 0.05 -0.12 -0.04 -0.05 23 6 0.14 0.06 -0.00 -0.10 0.09 -0.11 0.05 -0.10 0.09 24 6 0.13 0.06 0.01 -0.09 0.07 -0.07 0.01 -0.07 0.06 25 6 0.06 -0.01 0.02 -0.08 0.04 -0.07 0.01 -0.04 0.07 26 6 0.01 -0.07 -0.05 -0.01 -0.00 -0.07 -0.02 0.01 0.11 27 6 -0.11 -0.14 -0.04 0.09 -0.06 -0.02 -0.05 0.07 0.09 28 6 -0.16 -0.14 0.02 0.12 -0.07 0.00 -0.06 0.08 0.06 29 6 -0.13 -0.08 0.08 0.08 -0.04 0.01 -0.04 0.03 0.03 30 6 -0.02 -0.01 0.09 -0.02 0.02 -0.04 -0.00 -0.03 0.05 31 6 -0.06 -0.06 0.01 0.06 -0.05 -0.03 -0.04 0.07 0.08 32 1 -0.08 0.12 -0.07 -0.07 0.12 -0.05 -0.18 0.07 -0.04 33 1 0.05 -0.08 0.16 0.03 -0.07 0.19 0.13 -0.11 0.02 34 1 0.01 -0.06 -0.19 0.01 0.07 0.23 0.25 0.05 -0.09 35 1 -0.00 -0.08 0.21 -0.11 0.03 -0.07 -0.03 -0.05 0.04 36 1 -0.02 0.08 -0.17 0.26 -0.11 0.04 0.04 -0.14 0.06 37 1 0.17 0.04 0.00 -0.19 0.12 -0.16 0.12 -0.13 0.14 38 1 0.05 -0.06 -0.10 -0.02 0.00 -0.11 -0.03 0.01 0.16 39 1 -0.13 -0.19 -0.11 0.12 -0.08 -0.02 -0.06 0.09 0.09 40 1 -0.18 -0.09 0.15 0.10 -0.05 0.05 -0.03 0.04 -0.02 41 1 -0.00 0.04 0.14 -0.05 0.04 -0.04 0.01 -0.05 0.05 42 1 0.07 -0.16 0.04 0.03 -0.14 0.04 0.04 -0.02 -0.05 43 1 -0.07 -0.18 0.08 -0.11 -0.15 0.12 0.03 -0.02 0.08 16 17 18 A A A Frequencies -- 211.8083 228.5669 257.6787 Red. masses -- 6.4294 7.2819 8.0378 Frc consts -- 0.1699 0.2241 0.3144 IR Inten -- 0.4824 1.7097 5.3879 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.09 0.06 -0.09 -0.08 0.12 -0.05 -0.11 0.12 2 9 -0.09 0.11 -0.02 0.08 -0.07 0.02 -0.03 0.06 0.04 3 9 -0.05 -0.04 0.07 0.02 0.05 -0.07 -0.09 0.20 -0.07 4 8 0.13 -0.00 -0.17 -0.08 -0.03 -0.07 0.13 -0.02 0.35 5 1 0.24 0.05 -0.17 -0.02 0.01 -0.07 -0.09 -0.17 0.35 6 7 -0.09 -0.05 -0.06 0.03 -0.06 0.06 0.02 0.09 -0.01 7 7 0.07 0.04 0.09 -0.08 0.09 0.11 0.03 -0.13 -0.16 8 7 0.24 0.01 0.01 -0.15 0.14 0.05 0.03 -0.18 -0.04 9 7 0.09 -0.06 -0.03 0.00 0.04 -0.10 0.05 -0.06 0.00 10 7 -0.01 0.10 0.02 0.12 0.06 -0.13 0.03 0.01 -0.07 11 6 -0.14 0.00 0.06 0.03 -0.04 0.11 0.03 0.05 -0.14 12 6 0.15 -0.04 -0.09 -0.08 0.06 0.02 0.01 -0.06 0.06 13 6 0.09 0.13 -0.00 -0.07 0.06 0.05 0.05 -0.09 -0.04 14 6 0.04 0.01 -0.10 -0.04 -0.06 0.01 0.07 0.04 0.08 15 6 -0.05 -0.03 -0.00 0.04 0.02 0.03 0.02 0.03 -0.02 16 6 -0.08 -0.00 -0.01 0.05 0.02 0.06 0.01 0.05 -0.05 17 6 -0.05 0.03 -0.04 0.05 -0.00 0.03 -0.00 0.05 -0.06 18 6 -0.04 0.03 -0.08 0.04 0.00 -0.01 -0.06 0.06 -0.13 19 6 -0.03 0.02 -0.01 0.04 -0.00 0.00 -0.06 0.07 0.01 20 6 -0.06 -0.02 0.04 0.05 0.02 0.01 -0.04 0.09 0.01 21 6 0.03 -0.10 -0.05 -0.00 -0.09 0.00 -0.01 0.03 0.03 22 6 0.09 -0.12 -0.00 -0.06 -0.07 -0.05 0.03 -0.10 0.01 23 6 -0.10 0.06 0.01 0.01 0.07 0.12 -0.10 0.03 0.07 24 6 -0.01 0.05 -0.02 0.05 0.11 -0.02 -0.01 0.02 0.01 25 6 -0.02 0.07 -0.02 0.11 0.12 -0.05 0.01 0.05 -0.02 26 6 -0.00 0.04 -0.03 0.11 0.01 -0.16 0.02 0.00 -0.06 27 6 0.01 -0.04 0.01 -0.01 -0.12 -0.16 0.01 -0.04 -0.06 28 6 -0.00 -0.05 0.07 -0.07 -0.12 -0.08 0.00 -0.05 -0.04 29 6 -0.02 -0.01 0.09 -0.03 -0.02 0.03 0.00 -0.01 0.00 30 6 -0.03 0.06 0.05 0.08 0.11 0.01 0.02 0.04 -0.01 31 6 -0.01 -0.04 0.07 -0.05 -0.13 -0.09 0.00 -0.06 -0.04 32 1 -0.32 0.01 0.12 0.10 -0.12 0.15 0.04 0.15 -0.23 33 1 0.24 -0.06 -0.19 -0.11 0.09 -0.03 0.00 -0.09 0.18 34 1 -0.11 0.01 0.02 0.06 0.03 0.08 -0.01 0.06 0.00 35 1 -0.07 0.05 -0.18 0.03 0.02 -0.05 -0.12 0.05 -0.26 36 1 -0.01 -0.08 -0.04 0.05 -0.17 0.07 -0.11 0.09 0.09 37 1 -0.19 0.13 0.01 0.01 0.13 0.21 -0.16 0.09 0.09 38 1 0.01 0.04 -0.07 0.20 0.02 -0.27 0.06 0.01 -0.10 39 1 0.02 -0.09 -0.03 -0.02 -0.19 -0.23 0.01 -0.06 -0.07 40 1 -0.03 -0.02 0.14 -0.09 -0.03 0.16 -0.01 -0.01 0.05 41 1 -0.04 0.11 0.09 0.10 0.17 0.08 0.02 0.06 -0.00 42 1 -0.03 0.18 -0.03 -0.17 0.08 0.10 0.10 -0.07 -0.17 43 1 0.10 0.21 0.13 0.02 0.10 -0.03 0.04 -0.06 0.02 19 20 21 A A A Frequencies -- 263.1620 289.0974 304.3981 Red. masses -- 8.3291 7.0289 5.8555 Frc consts -- 0.3399 0.3461 0.3197 IR Inten -- 0.3489 0.1518 8.0061 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.03 -0.01 -0.14 0.05 0.04 0.02 -0.02 0.15 2 9 -0.06 0.04 0.06 0.02 -0.04 -0.00 -0.04 -0.03 -0.04 3 9 0.03 0.20 -0.07 0.02 -0.08 0.02 0.12 -0.05 0.02 4 8 -0.10 -0.06 -0.04 -0.03 0.06 0.02 -0.16 0.15 0.03 5 1 -0.04 -0.06 -0.03 -0.03 0.05 0.02 -0.15 0.09 0.06 6 7 0.04 -0.02 0.10 -0.02 0.00 -0.05 -0.02 -0.00 -0.06 7 7 -0.09 0.03 0.07 0.04 0.00 -0.02 0.06 0.02 0.00 8 7 -0.16 0.07 0.06 0.07 0.00 -0.03 0.09 0.02 -0.03 9 7 0.28 -0.12 0.11 0.07 -0.01 0.06 0.03 -0.02 0.09 10 7 -0.12 0.04 0.01 -0.12 0.02 -0.13 0.05 -0.06 -0.07 11 6 0.04 -0.02 0.09 -0.01 0.00 -0.02 -0.01 0.00 -0.01 12 6 -0.09 0.04 0.09 0.04 -0.00 -0.06 0.05 0.01 -0.08 13 6 -0.08 -0.02 0.04 0.03 0.01 -0.01 0.02 0.01 -0.02 14 6 -0.04 -0.07 -0.02 0.00 0.05 0.01 -0.03 0.12 -0.01 15 6 0.04 -0.03 -0.13 -0.01 0.02 0.02 -0.02 0.05 -0.03 16 6 0.05 -0.03 -0.23 0.00 0.00 0.01 0.01 -0.02 -0.11 17 6 0.00 -0.01 -0.09 0.00 -0.00 0.02 -0.06 -0.03 0.02 18 6 0.01 -0.03 -0.01 0.01 -0.00 0.04 0.01 -0.05 0.19 19 6 0.01 -0.04 -0.05 0.01 0.00 -0.00 -0.00 -0.08 -0.15 20 6 0.05 0.01 -0.09 0.00 -0.00 0.01 0.05 0.01 -0.10 21 6 0.02 -0.05 -0.04 -0.05 0.04 0.01 -0.05 0.08 0.03 22 6 0.20 -0.08 0.06 -0.06 0.02 0.01 0.04 -0.01 0.08 23 6 -0.09 0.04 -0.08 0.25 -0.09 0.19 -0.19 0.07 0.03 24 6 0.04 -0.03 0.00 0.15 -0.03 0.09 -0.07 0.02 0.04 25 6 -0.11 0.02 -0.04 -0.09 0.05 -0.04 -0.01 -0.03 0.03 26 6 -0.13 0.04 -0.02 -0.20 0.04 -0.11 0.03 -0.06 0.02 27 6 0.02 0.01 0.04 0.01 -0.04 -0.04 -0.00 -0.02 -0.01 28 6 0.13 -0.02 0.09 0.22 -0.10 0.03 -0.02 -0.01 -0.09 29 6 0.01 -0.00 0.03 -0.01 -0.00 -0.03 0.03 -0.01 -0.05 30 6 -0.14 0.03 -0.03 -0.18 0.07 -0.10 0.04 -0.04 -0.02 31 6 0.11 -0.01 0.09 0.21 -0.10 0.01 -0.01 -0.01 -0.11 32 1 0.13 -0.06 0.09 -0.05 0.01 -0.01 -0.06 -0.01 0.02 33 1 -0.14 0.06 0.10 0.06 -0.01 -0.08 0.07 0.01 -0.12 34 1 0.07 -0.04 -0.29 0.02 -0.00 -0.01 0.09 -0.04 -0.20 35 1 0.04 -0.05 0.09 0.02 -0.00 0.07 0.15 -0.07 0.54 36 1 0.05 -0.03 -0.12 -0.08 0.05 0.05 -0.11 0.14 0.02 37 1 -0.27 0.12 -0.17 0.35 -0.13 0.26 -0.31 0.14 -0.01 38 1 -0.19 0.06 -0.03 -0.33 0.08 -0.19 0.08 -0.07 0.03 39 1 0.05 -0.00 0.05 0.01 -0.03 -0.03 0.00 0.02 0.02 40 1 0.03 -0.00 0.02 -0.04 -0.00 -0.01 0.04 -0.02 -0.04 41 1 -0.19 0.05 -0.05 -0.28 0.09 -0.15 0.07 -0.09 -0.05 42 1 -0.15 0.00 0.08 0.08 -0.01 -0.01 0.12 -0.04 0.03 43 1 -0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.08 -0.07 -0.02 22 23 24 A A A Frequencies -- 312.6612 320.0747 351.8495 Red. masses -- 7.3321 7.2892 5.9083 Frc consts -- 0.4223 0.4400 0.4310 IR Inten -- 6.4299 0.7464 6.3848 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.13 0.13 -0.02 0.09 0.07 -0.00 -0.02 0.01 2 9 -0.00 0.04 0.14 -0.05 0.09 -0.13 -0.01 0.00 0.00 3 9 -0.11 -0.03 -0.03 0.05 0.25 -0.02 0.03 -0.13 0.03 4 8 0.01 -0.02 -0.16 0.18 -0.19 -0.10 0.24 0.14 -0.22 5 1 0.08 0.08 -0.17 0.25 -0.10 -0.12 0.25 0.30 -0.27 6 7 -0.00 -0.02 -0.01 -0.01 0.01 0.02 0.03 0.04 0.11 7 7 -0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.11 -0.12 -0.09 8 7 -0.00 0.01 -0.00 0.01 -0.05 0.01 -0.17 -0.14 0.04 9 7 -0.04 0.10 0.13 -0.05 0.07 0.06 0.02 -0.03 0.02 10 7 0.03 -0.09 -0.12 0.01 -0.06 -0.07 0.01 0.01 -0.01 11 6 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.03 0.00 -0.06 12 6 0.00 -0.00 -0.02 0.01 -0.03 0.03 -0.12 -0.07 0.18 13 6 0.02 -0.01 0.01 -0.04 0.05 0.00 0.01 0.10 0.01 14 6 0.02 -0.05 0.01 -0.02 -0.14 -0.02 0.05 0.15 0.02 15 6 0.02 -0.06 -0.01 0.02 -0.02 0.02 -0.02 0.05 0.02 16 6 0.06 -0.06 -0.17 -0.08 0.02 0.21 0.03 -0.01 -0.07 17 6 0.09 -0.02 -0.16 -0.08 -0.00 0.12 -0.00 -0.01 0.00 18 6 0.02 0.00 -0.22 -0.01 -0.03 0.09 0.00 -0.01 0.06 19 6 0.02 0.07 0.22 -0.02 -0.12 -0.19 -0.01 0.01 -0.07 20 6 -0.03 -0.01 0.14 0.05 -0.02 -0.12 -0.01 0.02 0.00 21 6 -0.01 -0.05 0.03 0.05 -0.08 -0.01 -0.05 0.05 0.03 22 6 -0.01 0.10 0.12 -0.03 0.07 0.06 -0.01 -0.02 0.01 23 6 -0.06 0.06 0.06 0.02 0.02 0.07 -0.03 -0.00 0.01 24 6 -0.05 0.04 0.07 -0.01 0.02 0.05 -0.00 -0.01 0.01 25 6 -0.04 -0.08 0.06 -0.03 -0.06 0.04 0.01 0.03 -0.00 26 6 -0.02 -0.10 0.05 -0.04 -0.07 0.04 0.01 0.02 -0.02 27 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 28 6 0.02 -0.01 -0.12 0.03 -0.00 -0.06 -0.00 -0.01 -0.00 29 6 0.04 -0.02 -0.10 0.02 -0.02 -0.07 0.00 0.01 0.01 30 6 0.02 -0.09 -0.05 -0.01 -0.06 -0.04 0.01 0.04 0.00 31 6 0.04 0.01 -0.15 0.04 0.01 -0.09 -0.00 -0.02 -0.00 32 1 -0.01 -0.02 0.01 -0.04 0.04 -0.03 0.13 0.07 -0.16 33 1 0.01 -0.00 -0.03 0.02 -0.04 0.06 -0.17 -0.09 0.33 34 1 0.02 -0.05 -0.15 -0.05 0.02 0.23 0.08 -0.03 -0.13 35 1 -0.17 -0.04 -0.56 0.12 0.03 0.29 0.03 -0.03 0.15 36 1 0.00 -0.01 -0.06 0.20 -0.17 -0.04 -0.13 0.09 0.07 37 1 -0.07 0.06 0.04 0.05 -0.00 0.08 -0.06 0.01 -0.00 38 1 -0.01 -0.11 0.07 -0.06 -0.07 0.06 0.03 0.02 -0.04 39 1 -0.01 0.06 0.08 -0.02 0.05 0.07 0.00 -0.02 -0.03 40 1 0.06 -0.02 -0.12 0.03 -0.01 -0.09 -0.01 0.01 0.04 41 1 0.03 -0.18 -0.12 -0.01 -0.13 -0.08 0.01 0.05 0.01 42 1 -0.00 0.00 0.01 -0.25 0.15 -0.10 0.06 0.14 -0.24 43 1 0.06 0.01 -0.02 0.10 0.23 0.10 0.02 0.17 0.11 25 26 27 A A A Frequencies -- 387.2107 402.0962 410.4942 Red. masses -- 8.0462 2.6072 2.9581 Frc consts -- 0.7108 0.2484 0.2937 IR Inten -- 1.3148 9.2069 0.0158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 -0.15 0.29 -0.03 0.02 -0.02 0.03 -0.00 -0.01 0.00 3 9 -0.02 0.13 -0.07 0.04 0.01 -0.00 0.00 -0.00 0.00 4 8 -0.12 0.17 -0.05 -0.08 -0.00 0.05 0.00 -0.00 0.00 5 1 -0.18 0.23 -0.08 -0.09 -0.06 0.06 0.00 -0.00 0.00 6 7 0.00 -0.00 -0.01 -0.02 0.04 -0.00 -0.00 0.00 0.00 7 7 -0.00 -0.00 -0.01 0.03 -0.05 -0.04 0.00 -0.00 -0.00 8 7 -0.01 -0.00 -0.00 0.04 -0.07 -0.00 0.00 -0.00 0.00 9 7 -0.07 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 11 6 0.01 -0.01 -0.01 -0.01 0.03 -0.04 -0.00 0.00 -0.00 12 6 -0.01 -0.00 -0.01 0.03 -0.04 0.02 0.00 -0.00 0.00 13 6 0.08 -0.03 0.01 -0.14 0.21 -0.03 -0.00 0.00 -0.00 14 6 0.08 0.08 0.08 -0.09 0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.06 -0.01 0.14 -0.03 -0.03 -0.00 -0.00 0.00 0.00 16 6 0.03 -0.20 0.06 -0.01 -0.04 0.02 -0.00 0.00 -0.01 17 6 0.03 -0.23 -0.03 0.04 -0.03 -0.03 -0.00 0.00 -0.00 18 6 0.04 -0.27 -0.07 0.08 -0.04 -0.02 -0.00 0.01 0.00 19 6 -0.01 -0.21 0.02 0.08 -0.02 0.07 0.00 -0.00 -0.00 20 6 0.08 -0.03 0.10 0.05 -0.04 0.03 0.00 0.00 0.00 21 6 0.08 0.02 0.12 -0.03 0.01 0.00 0.00 -0.00 0.00 22 6 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 23 6 0.07 -0.07 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 24 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 25 6 0.01 0.06 -0.03 0.01 0.01 -0.00 0.00 0.00 0.00 26 6 0.03 0.04 -0.04 0.01 0.01 -0.01 -0.18 0.05 -0.07 27 6 0.03 -0.00 -0.03 -0.00 0.00 -0.01 0.19 -0.06 0.07 28 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.02 0.03 -0.00 0.00 0.00 -0.19 0.05 -0.07 30 6 0.03 0.06 0.01 -0.00 0.01 -0.00 0.20 -0.05 0.08 31 6 -0.04 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 0.02 -0.01 -0.01 -0.04 0.07 -0.07 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.00 0.04 -0.05 0.06 0.00 -0.00 0.00 34 1 0.17 -0.22 0.11 -0.03 -0.03 0.09 -0.00 0.00 -0.01 35 1 -0.05 -0.32 -0.16 0.06 -0.05 -0.05 0.00 0.01 0.01 36 1 0.04 0.03 0.17 -0.04 0.02 -0.01 0.00 -0.00 -0.00 37 1 0.14 -0.12 0.01 -0.02 0.00 -0.03 0.03 -0.02 0.01 38 1 0.04 0.05 -0.08 0.01 0.01 -0.01 -0.42 0.12 -0.16 39 1 0.04 -0.04 -0.05 -0.00 -0.00 -0.01 0.40 -0.12 0.15 40 1 -0.01 0.02 0.06 -0.00 0.00 0.01 -0.41 0.12 -0.16 41 1 0.05 0.08 0.04 -0.00 0.01 0.00 0.40 -0.11 0.15 42 1 0.19 -0.07 0.01 -0.48 0.39 -0.25 -0.01 0.01 -0.00 43 1 0.04 -0.11 -0.06 0.08 0.55 0.23 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 430.6490 455.6562 463.6965 Red. masses -- 7.7324 7.0325 5.5643 Frc consts -- 0.8449 0.8603 0.7049 IR Inten -- 33.4171 1.6209 0.1883 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.06 -0.01 -0.06 0.05 0.09 0.01 -0.02 2 9 0.17 0.17 -0.01 -0.13 -0.06 -0.03 0.03 -0.01 0.00 3 9 -0.14 -0.02 0.07 0.10 0.01 -0.05 0.00 0.05 -0.02 4 8 -0.05 0.04 0.01 0.02 0.08 0.01 0.05 -0.04 -0.05 5 1 -0.07 -0.01 0.03 -0.07 0.07 -0.00 0.14 0.03 -0.06 6 7 0.01 -0.00 0.03 0.01 0.00 0.03 -0.01 -0.01 -0.04 7 7 -0.02 -0.00 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.01 8 7 -0.02 -0.00 0.01 -0.03 -0.00 0.01 0.02 0.02 -0.01 9 7 0.06 0.03 -0.08 0.02 0.12 -0.18 -0.06 -0.09 0.12 10 7 -0.03 -0.01 0.01 -0.10 0.01 0.02 -0.05 0.04 -0.07 11 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.02 12 6 -0.02 0.00 0.03 -0.03 0.00 0.03 0.02 0.00 -0.05 13 6 0.01 0.00 -0.01 0.04 -0.00 -0.01 -0.02 -0.07 0.03 14 6 0.01 0.04 -0.06 0.03 0.06 -0.03 -0.05 -0.01 0.03 15 6 0.00 -0.03 -0.15 0.00 0.03 0.01 -0.03 -0.01 -0.02 16 6 0.07 -0.20 0.15 -0.07 0.05 0.07 -0.03 -0.03 0.08 17 6 0.19 -0.12 0.09 -0.10 -0.02 -0.05 0.02 -0.02 -0.00 18 6 0.09 -0.15 0.06 -0.00 -0.01 -0.06 0.05 -0.02 -0.00 19 6 -0.02 0.29 -0.10 0.04 -0.13 0.18 0.03 0.04 0.05 20 6 -0.20 -0.01 -0.17 0.13 0.01 0.09 0.01 -0.01 -0.03 21 6 -0.00 0.05 -0.10 0.03 0.02 -0.04 -0.16 0.06 0.01 22 6 -0.01 0.01 -0.09 -0.01 -0.00 -0.12 -0.15 0.06 0.04 23 6 -0.05 0.10 0.00 -0.05 0.19 -0.03 -0.18 -0.05 -0.08 24 6 0.06 0.06 -0.02 0.12 0.12 -0.06 -0.01 -0.14 0.09 25 6 0.03 -0.09 0.03 0.17 -0.16 0.06 0.21 0.04 0.08 26 6 -0.05 -0.05 0.04 -0.04 -0.08 0.05 0.05 0.07 -0.03 27 6 -0.04 0.01 0.03 -0.13 0.03 -0.00 -0.10 0.03 -0.08 28 6 0.03 0.01 0.02 0.06 0.00 0.04 0.05 -0.03 0.01 29 6 -0.04 -0.03 -0.04 -0.12 -0.04 -0.09 -0.12 0.10 -0.01 30 6 -0.02 -0.09 -0.01 -0.02 -0.14 -0.01 0.05 0.11 0.02 31 6 0.07 0.05 0.02 0.22 0.06 0.08 0.16 -0.15 0.07 32 1 0.02 -0.00 0.01 0.04 -0.01 0.01 -0.03 -0.01 0.00 33 1 -0.04 0.01 0.05 -0.04 0.00 0.05 0.04 -0.00 -0.08 34 1 0.04 -0.17 0.40 -0.05 0.05 0.16 -0.06 -0.01 0.21 35 1 -0.12 -0.33 -0.11 0.03 0.04 -0.08 0.01 -0.05 -0.03 36 1 -0.04 0.08 -0.10 -0.02 0.03 0.01 -0.16 0.06 0.01 37 1 -0.10 0.17 0.06 -0.08 0.29 0.09 -0.26 -0.09 -0.23 38 1 -0.11 -0.05 0.08 -0.20 -0.06 0.09 -0.02 0.11 -0.15 39 1 -0.07 0.05 0.04 -0.29 0.11 -0.04 -0.25 0.05 -0.16 40 1 -0.07 -0.01 -0.12 -0.25 0.02 -0.24 -0.31 0.13 0.01 41 1 -0.05 -0.11 -0.04 -0.14 -0.14 -0.08 -0.05 0.17 0.00 42 1 0.02 -0.00 -0.02 0.13 -0.04 -0.01 0.12 -0.14 0.12 43 1 -0.01 -0.01 -0.00 -0.03 -0.07 -0.03 -0.12 -0.20 -0.04 31 32 33 A A A Frequencies -- 476.7169 520.8189 536.8859 Red. masses -- 4.4536 5.3585 5.8164 Frc consts -- 0.5963 0.8564 0.9878 IR Inten -- 1.5053 11.0284 5.6724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.05 -0.01 0.04 2 9 -0.05 -0.07 -0.02 -0.06 0.04 0.04 0.10 0.04 -0.01 3 9 0.07 0.06 -0.04 0.04 -0.08 -0.04 -0.05 0.04 -0.01 4 8 0.07 0.04 -0.04 0.10 -0.13 0.03 0.01 -0.01 -0.03 5 1 0.05 0.08 -0.05 0.30 -0.21 0.09 0.16 0.03 -0.01 6 7 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.04 7 7 -0.00 0.01 0.01 0.03 0.02 0.01 0.03 0.00 -0.02 8 7 -0.01 0.01 0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 9 7 0.09 -0.05 0.04 0.04 0.01 -0.01 0.13 0.01 0.02 10 7 0.05 -0.02 0.02 0.00 0.00 0.03 0.00 0.03 0.12 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.03 12 6 -0.01 0.01 0.00 0.03 0.00 -0.02 0.02 -0.01 -0.04 13 6 0.01 -0.06 0.01 -0.14 -0.05 0.01 -0.02 -0.02 0.05 14 6 -0.03 0.07 -0.04 -0.13 -0.02 -0.06 -0.02 -0.01 0.08 15 6 -0.05 -0.02 -0.12 -0.03 0.19 0.16 -0.03 -0.02 0.08 16 6 -0.12 -0.02 0.18 0.08 0.03 -0.01 0.03 -0.06 -0.04 17 6 -0.03 -0.04 -0.06 0.06 -0.11 -0.22 0.00 0.02 0.24 18 6 0.09 -0.04 -0.03 0.02 -0.14 0.09 -0.02 0.04 -0.06 19 6 0.09 0.06 0.21 -0.05 0.09 -0.08 0.00 -0.16 -0.08 20 6 0.07 -0.02 -0.07 0.03 0.25 0.14 0.04 -0.03 0.16 21 6 -0.11 0.10 -0.07 -0.07 -0.01 -0.02 -0.22 0.05 0.00 22 6 -0.02 0.02 -0.03 -0.05 0.01 -0.02 -0.22 0.07 -0.07 23 6 0.01 -0.01 0.02 0.00 0.03 -0.01 -0.04 0.08 -0.04 24 6 0.00 -0.01 0.01 0.04 0.01 -0.01 0.12 0.01 -0.02 25 6 -0.14 0.04 -0.05 -0.01 -0.01 -0.03 -0.01 -0.04 -0.10 26 6 -0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.10 27 6 0.09 -0.03 0.04 0.02 -0.00 -0.01 0.08 -0.01 -0.05 28 6 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 0.04 29 6 0.09 -0.03 0.03 0.01 -0.03 -0.01 0.04 -0.09 -0.03 30 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.02 -0.04 -0.06 -0.07 31 6 -0.14 0.04 -0.06 -0.03 0.03 0.01 -0.11 0.11 0.04 32 1 0.01 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.00 -0.02 33 1 -0.00 0.01 -0.01 0.05 -0.00 -0.05 0.04 -0.01 -0.06 34 1 -0.18 0.03 0.51 0.21 0.02 0.18 0.13 -0.11 -0.38 35 1 0.03 -0.08 -0.08 -0.04 -0.36 0.32 0.02 0.22 -0.30 36 1 -0.18 0.16 -0.07 0.13 -0.18 0.04 -0.29 0.06 0.08 37 1 -0.04 0.01 0.00 -0.02 0.06 0.00 -0.20 0.19 -0.05 38 1 0.06 -0.02 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.06 39 1 0.22 -0.06 0.09 0.04 -0.02 -0.01 0.11 -0.08 -0.08 40 1 0.21 -0.06 0.08 0.04 -0.03 -0.02 0.10 -0.08 -0.10 41 1 0.05 -0.02 0.02 -0.01 -0.02 -0.01 -0.04 -0.04 -0.06 42 1 0.24 -0.17 0.10 -0.07 -0.10 0.12 0.02 -0.04 0.07 43 1 -0.19 -0.26 -0.06 -0.24 -0.14 0.01 -0.03 -0.06 0.01 34 35 36 A A A Frequencies -- 542.7094 568.2553 570.9887 Red. masses -- 8.4611 5.8259 3.6507 Frc consts -- 1.4683 1.1084 0.7013 IR Inten -- 5.4540 2.4255 21.2551 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.13 0.15 -0.02 0.01 -0.02 -0.02 0.01 0.00 2 9 -0.03 -0.02 0.01 0.07 -0.00 0.04 -0.04 -0.02 -0.05 3 9 0.01 -0.01 0.01 -0.05 0.06 -0.00 0.04 -0.00 -0.03 4 8 -0.01 0.01 -0.01 0.05 0.02 -0.02 0.03 -0.00 0.02 5 1 -0.06 0.02 -0.02 0.05 0.06 -0.03 0.26 -0.13 0.10 6 7 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 7 7 -0.01 -0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 9 7 -0.08 -0.03 0.04 -0.01 0.01 0.01 -0.01 -0.00 -0.00 10 7 -0.08 0.15 0.24 -0.10 -0.07 0.03 -0.04 0.03 -0.04 11 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 12 6 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 0.01 13 6 0.02 0.01 -0.02 -0.07 -0.03 0.01 -0.07 -0.02 -0.02 14 6 0.02 0.00 -0.02 -0.07 0.05 -0.00 -0.06 0.04 -0.06 15 6 0.01 -0.01 -0.04 -0.07 -0.05 0.05 -0.03 0.04 -0.04 16 6 -0.02 0.02 0.01 -0.04 -0.02 -0.01 0.01 -0.09 -0.05 17 6 0.00 0.01 -0.10 0.06 0.04 -0.07 -0.08 -0.06 0.24 18 6 0.01 0.00 0.02 0.04 0.03 0.02 0.05 -0.03 -0.04 19 6 0.00 0.06 0.04 0.03 -0.07 -0.04 0.05 0.11 -0.00 20 6 -0.03 -0.02 -0.09 -0.01 -0.07 -0.00 0.05 0.08 0.08 21 6 0.09 -0.01 0.01 -0.05 0.03 0.04 -0.00 -0.01 -0.03 22 6 0.09 0.00 0.06 0.08 -0.05 0.06 0.08 -0.03 0.02 23 6 -0.05 -0.15 0.05 0.05 -0.02 0.02 0.04 -0.02 0.02 24 6 -0.06 -0.11 -0.09 -0.05 0.03 -0.03 -0.05 0.02 -0.02 25 6 0.07 -0.09 -0.21 -0.04 0.10 -0.07 -0.09 0.00 -0.02 26 6 0.11 0.00 -0.21 0.08 0.05 -0.01 0.04 -0.03 0.03 27 6 0.07 0.06 -0.23 -0.09 -0.13 0.04 -0.01 0.04 -0.02 28 6 -0.03 0.05 0.06 -0.16 -0.07 -0.01 -0.10 0.06 -0.05 29 6 -0.01 -0.11 -0.14 -0.09 -0.16 0.01 -0.02 0.05 -0.01 30 6 0.06 -0.13 -0.16 0.09 0.03 -0.01 0.04 -0.03 0.03 31 6 -0.04 -0.01 0.29 0.31 0.32 -0.03 0.12 -0.13 0.08 32 1 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.01 33 1 -0.01 0.00 0.02 0.04 -0.01 -0.03 0.02 -0.00 0.01 34 1 -0.08 0.05 0.15 -0.14 0.00 -0.00 0.23 -0.16 -0.32 35 1 0.00 -0.07 0.14 0.10 0.01 0.19 -0.02 0.13 -0.48 36 1 0.11 -0.00 -0.03 -0.10 0.08 0.01 -0.01 0.01 -0.07 37 1 0.00 -0.21 0.03 0.09 -0.04 0.04 0.07 -0.04 0.03 38 1 0.10 -0.01 -0.12 0.33 0.01 -0.06 0.21 -0.08 0.13 39 1 0.07 -0.09 -0.35 0.07 -0.28 0.01 0.14 0.02 0.07 40 1 0.06 -0.09 -0.32 0.02 -0.21 0.17 0.15 0.01 0.02 41 1 0.07 -0.08 -0.10 0.26 0.09 0.14 0.22 -0.11 0.08 42 1 0.00 0.02 -0.03 0.09 -0.11 0.09 0.01 -0.07 0.04 43 1 0.03 0.03 -0.00 -0.21 -0.17 -0.01 -0.17 -0.10 -0.01 37 38 39 A A A Frequencies -- 573.1246 580.6274 612.5331 Red. masses -- 5.2025 3.5309 5.4582 Frc consts -- 1.0068 0.7014 1.2066 IR Inten -- 15.0323 13.0487 33.8916 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.03 -0.03 0.01 -0.00 0.01 -0.00 -0.04 2 9 -0.12 -0.01 -0.07 0.03 -0.02 0.01 -0.11 -0.11 -0.03 3 9 0.08 -0.07 -0.01 -0.02 0.05 -0.02 -0.11 0.05 -0.03 4 8 -0.05 -0.03 0.02 0.06 0.03 0.00 -0.04 -0.01 -0.01 5 1 0.02 -0.10 0.06 0.18 -0.04 0.05 -0.44 0.22 -0.16 6 7 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.03 7 7 -0.02 -0.00 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.02 8 7 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.02 -0.01 0.01 9 7 -0.02 -0.06 0.03 -0.08 0.03 -0.03 0.01 0.05 0.01 10 7 0.01 -0.07 0.04 0.06 -0.02 0.03 -0.00 0.01 0.02 11 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 12 6 -0.02 0.00 0.01 0.02 -0.00 0.00 -0.03 0.00 -0.02 13 6 0.07 0.03 -0.02 -0.11 -0.03 -0.02 0.14 0.00 0.06 14 6 0.07 -0.06 0.00 -0.10 0.08 -0.06 0.10 -0.07 0.13 15 6 0.08 0.07 -0.09 -0.08 -0.02 0.02 -0.05 -0.06 0.04 16 6 0.05 -0.00 -0.00 -0.04 -0.07 -0.05 -0.09 -0.04 -0.04 17 6 -0.11 -0.07 0.15 -0.00 0.00 0.06 -0.07 -0.01 -0.05 18 6 -0.02 -0.04 -0.03 0.07 0.01 -0.00 0.23 -0.01 0.11 19 6 -0.02 0.16 0.05 0.07 0.01 -0.03 0.18 0.22 -0.18 20 6 0.01 0.11 -0.01 0.02 -0.03 0.03 -0.01 0.05 0.15 21 6 0.06 -0.04 -0.03 0.02 0.00 0.02 -0.10 -0.08 0.05 22 6 -0.06 0.03 -0.03 0.17 -0.07 0.07 -0.00 -0.05 0.06 23 6 -0.06 -0.06 -0.00 -0.00 -0.01 0.00 0.04 0.05 -0.02 24 6 0.00 -0.07 0.03 -0.04 0.01 -0.02 0.00 0.05 -0.01 25 6 0.08 0.06 -0.00 0.14 -0.03 0.05 0.00 -0.02 -0.00 26 6 0.00 0.08 -0.03 -0.02 0.01 -0.01 0.00 -0.03 -0.02 27 6 -0.03 -0.11 0.05 0.00 -0.01 -0.00 0.01 0.01 -0.03 28 6 0.04 -0.11 0.06 0.16 -0.05 0.07 0.01 0.01 0.00 29 6 -0.03 -0.12 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 30 6 0.00 0.08 -0.04 -0.04 0.01 -0.02 -0.01 -0.02 0.01 31 6 0.00 0.27 -0.11 -0.16 0.06 -0.07 -0.00 0.01 0.01 32 1 0.02 0.01 -0.01 -0.02 -0.00 0.02 0.02 -0.01 -0.02 33 1 -0.04 0.01 0.02 0.04 -0.01 -0.00 -0.07 0.03 -0.04 34 1 0.24 -0.05 -0.08 -0.00 -0.09 -0.19 -0.21 0.00 0.17 35 1 -0.13 0.02 -0.39 0.09 0.08 -0.09 0.28 0.06 0.11 36 1 0.12 -0.10 -0.01 -0.01 0.06 -0.04 -0.22 -0.00 0.07 37 1 -0.09 -0.09 -0.09 0.17 -0.09 0.07 0.09 0.05 0.04 38 1 -0.08 0.13 -0.19 -0.33 0.09 -0.13 -0.02 -0.03 -0.01 39 1 -0.14 -0.17 -0.07 -0.29 0.06 -0.12 -0.01 0.01 -0.03 40 1 -0.18 -0.10 0.09 -0.26 0.06 -0.10 -0.00 0.01 -0.04 41 1 -0.12 0.20 -0.02 -0.31 0.10 -0.12 -0.02 -0.02 -0.00 42 1 -0.12 0.12 -0.10 0.10 -0.14 0.09 0.02 0.08 -0.03 43 1 0.24 0.19 0.01 -0.32 -0.22 -0.02 0.30 0.12 0.02 40 41 42 A A A Frequencies -- 622.1394 645.1818 653.1547 Red. masses -- 4.7524 1.4587 3.8971 Frc consts -- 1.0838 0.3578 0.9795 IR Inten -- 68.2378 78.9575 44.7264 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.11 0.06 -0.00 0.01 0.00 0.02 0.01 0.03 2 9 0.07 0.02 0.01 0.01 0.00 0.00 -0.05 -0.04 -0.00 3 9 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.10 0.03 0.02 4 8 0.03 0.01 0.06 -0.08 0.02 -0.01 -0.01 0.06 0.01 5 1 -0.69 0.04 -0.08 0.83 -0.32 0.27 0.47 -0.21 0.19 6 7 0.02 -0.01 0.06 0.02 -0.00 0.01 -0.01 0.01 0.04 7 7 -0.07 0.02 0.04 -0.00 -0.00 -0.01 0.04 -0.03 0.03 8 7 0.05 -0.03 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.02 9 7 -0.02 -0.10 -0.05 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 10 7 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.01 -0.02 11 6 0.03 -0.01 0.06 -0.02 0.01 -0.01 -0.02 0.01 0.03 12 6 -0.06 0.04 0.04 -0.01 -0.00 0.01 0.05 -0.01 0.03 13 6 0.07 0.01 -0.10 0.06 -0.00 -0.01 -0.03 -0.00 -0.09 14 6 0.03 0.04 -0.21 0.05 -0.02 0.02 -0.01 0.05 -0.07 15 6 -0.03 -0.03 -0.04 0.00 -0.02 -0.04 -0.00 -0.02 0.07 16 6 -0.02 -0.00 0.03 -0.01 0.01 0.04 -0.03 -0.01 -0.04 17 6 0.03 0.02 0.00 0.01 0.01 -0.03 -0.02 0.01 -0.05 18 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.12 0.02 0.02 19 6 -0.00 -0.13 -0.10 -0.01 -0.03 -0.02 0.10 0.03 -0.04 20 6 0.05 0.07 0.24 0.01 0.02 0.06 -0.02 -0.09 0.01 21 6 -0.06 -0.05 -0.19 -0.06 0.02 -0.04 0.19 -0.04 0.05 22 6 0.01 -0.05 -0.10 0.05 -0.03 0.01 -0.14 0.07 -0.11 23 6 -0.05 -0.07 0.02 0.00 -0.01 0.00 -0.04 -0.00 0.00 24 6 -0.02 -0.06 -0.00 -0.03 0.01 -0.02 0.12 -0.07 0.05 25 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.01 26 6 -0.01 0.04 0.05 0.01 0.00 0.01 -0.04 0.09 0.05 27 6 -0.02 -0.00 0.06 -0.01 0.00 0.00 -0.01 -0.01 0.10 28 6 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 -0.01 -0.01 29 6 -0.00 0.00 0.01 -0.01 0.00 0.00 0.02 -0.06 -0.04 30 6 0.01 0.03 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.09 31 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.02 -0.07 0.01 32 1 0.08 -0.03 0.05 -0.04 0.03 -0.02 -0.04 0.03 0.02 33 1 -0.15 0.07 0.07 -0.02 0.00 0.02 0.11 -0.05 0.07 34 1 -0.13 0.03 0.19 -0.06 0.03 0.13 -0.01 -0.03 -0.18 35 1 0.06 0.02 0.10 0.01 -0.01 0.06 0.20 0.07 0.11 36 1 -0.13 -0.01 -0.18 -0.14 0.09 -0.06 0.25 -0.11 0.09 37 1 -0.03 -0.14 -0.08 0.07 -0.05 0.02 -0.31 0.12 -0.14 38 1 0.00 0.04 0.03 -0.02 0.01 0.00 0.07 0.07 0.06 39 1 -0.02 0.01 0.07 -0.03 0.01 -0.00 0.10 -0.05 0.14 40 1 -0.01 -0.00 0.05 -0.03 0.01 -0.01 0.11 -0.09 0.03 41 1 0.01 0.03 0.00 -0.01 0.00 -0.00 0.08 0.02 -0.05 42 1 0.10 -0.00 -0.10 -0.02 0.03 -0.05 0.08 -0.06 -0.05 43 1 -0.01 -0.02 -0.04 0.16 0.07 -0.03 -0.11 -0.09 -0.11 43 44 45 A A A Frequencies -- 660.5405 668.7894 695.8557 Red. masses -- 6.6399 3.8605 6.1865 Frc consts -- 1.7069 1.0174 1.7650 IR Inten -- 4.6007 1.8991 14.0872 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.03 -0.00 -0.02 -0.00 0.06 0.16 0.05 2 9 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.00 3 9 -0.04 0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.01 4 8 -0.00 0.04 0.02 -0.00 0.01 0.00 0.01 0.05 0.02 5 1 0.20 -0.13 0.11 0.29 -0.11 0.09 0.13 0.04 0.05 6 7 -0.01 0.01 0.03 0.15 -0.08 -0.02 0.03 -0.02 -0.04 7 7 0.02 -0.02 0.02 -0.17 0.10 -0.04 0.02 -0.00 -0.04 8 7 -0.04 0.01 -0.02 0.25 -0.12 0.03 0.01 -0.00 0.02 9 7 -0.02 -0.07 -0.00 -0.02 0.02 0.01 0.16 -0.19 -0.11 10 7 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.04 11 6 -0.01 0.01 0.02 0.00 -0.00 -0.02 -0.02 0.01 -0.04 12 6 0.03 -0.00 0.03 -0.22 0.10 -0.04 -0.02 -0.01 -0.03 13 6 -0.01 0.00 -0.07 -0.00 -0.02 0.06 -0.02 0.01 0.11 14 6 -0.00 0.04 -0.07 -0.04 0.02 -0.04 -0.01 0.02 0.08 15 6 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.03 0.05 0.12 16 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 17 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 18 6 0.04 0.01 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 19 6 0.04 -0.00 -0.02 0.02 0.00 0.01 0.01 0.05 0.05 20 6 -0.01 -0.04 0.01 -0.01 -0.04 -0.03 -0.03 -0.08 -0.16 21 6 0.09 -0.05 0.01 0.06 0.01 0.03 -0.05 -0.14 0.06 22 6 -0.09 0.01 -0.07 -0.02 0.04 -0.00 -0.13 -0.19 -0.17 23 6 -0.03 -0.05 0.00 -0.01 0.00 -0.00 0.04 -0.01 0.01 24 6 0.03 -0.05 0.02 0.03 -0.02 0.02 -0.16 0.11 -0.15 25 6 -0.03 -0.06 0.02 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 26 6 -0.02 -0.24 -0.18 -0.01 -0.00 -0.02 0.05 0.00 0.08 27 6 0.11 0.02 -0.25 0.01 -0.00 -0.01 -0.06 0.03 0.05 28 6 0.01 0.06 -0.02 -0.01 0.00 -0.00 0.05 -0.01 0.03 29 6 -0.01 0.22 0.21 0.01 0.00 0.01 -0.04 0.01 0.00 30 6 -0.14 -0.04 0.29 -0.01 0.00 0.00 0.04 -0.04 0.04 31 6 0.09 0.21 -0.08 0.00 0.01 0.00 -0.01 -0.03 -0.03 32 1 -0.02 0.02 0.02 -0.05 0.01 -0.02 -0.07 0.03 -0.04 33 1 0.07 -0.03 0.06 -0.65 0.33 -0.10 -0.06 0.02 -0.07 34 1 -0.01 -0.01 -0.06 0.04 -0.03 -0.13 0.08 -0.03 -0.16 35 1 0.08 0.03 0.05 0.04 0.02 0.01 -0.00 -0.02 -0.01 36 1 0.10 -0.08 0.05 0.12 -0.03 0.02 -0.10 -0.25 0.34 37 1 -0.16 -0.04 -0.14 -0.10 0.05 -0.03 0.38 -0.22 0.07 38 1 -0.01 -0.26 -0.10 0.02 -0.01 -0.01 -0.10 0.03 0.08 39 1 0.15 0.06 -0.20 0.04 -0.01 -0.00 -0.22 0.10 0.01 40 1 0.04 0.22 0.18 0.03 -0.00 0.02 -0.19 0.05 -0.06 41 1 -0.12 -0.09 0.27 0.01 -0.00 0.01 -0.03 -0.01 0.01 42 1 0.06 -0.03 -0.05 -0.01 -0.01 0.04 0.03 -0.02 0.13 43 1 -0.06 -0.05 -0.08 -0.08 0.02 0.24 -0.07 -0.04 0.09 46 47 48 A A A Frequencies -- 700.9148 703.3186 724.7990 Red. masses -- 3.4407 5.7269 6.1728 Frc consts -- 0.9959 1.6691 1.9106 IR Inten -- 46.2595 17.1645 16.9639 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.01 0.03 0.10 0.01 -0.04 0.01 0.08 2 9 0.00 0.00 -0.00 0.03 0.01 0.00 -0.04 -0.01 -0.00 3 9 0.00 -0.01 -0.00 0.07 0.00 -0.02 -0.07 0.01 0.03 4 8 0.01 -0.00 0.00 0.00 0.03 0.01 -0.02 -0.14 -0.07 5 1 -0.21 0.08 -0.06 0.01 0.08 -0.00 -0.17 0.14 -0.19 6 7 0.21 -0.11 0.04 0.04 -0.02 -0.04 0.01 -0.01 -0.01 7 7 0.19 -0.11 0.03 0.05 -0.02 -0.03 0.03 -0.00 -0.00 8 7 -0.06 0.03 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 9 7 0.02 0.01 0.03 -0.20 0.02 -0.17 -0.03 -0.09 -0.13 10 7 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.02 -0.05 11 6 -0.22 0.12 0.01 -0.04 0.02 -0.04 -0.02 0.01 -0.01 12 6 -0.09 0.06 0.01 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 13 6 -0.02 0.00 -0.06 -0.01 0.01 0.11 0.00 -0.03 0.04 14 6 0.01 -0.00 0.00 -0.01 0.01 0.09 0.05 -0.11 0.09 15 6 0.01 -0.01 -0.02 -0.03 -0.00 -0.02 -0.01 0.08 0.20 16 6 0.01 0.00 -0.00 -0.01 -0.02 0.01 0.03 0.01 -0.02 17 6 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 0.01 18 6 -0.01 -0.00 0.00 -0.05 -0.01 0.01 0.07 0.02 -0.03 19 6 -0.01 -0.00 -0.01 -0.04 0.03 0.02 0.06 -0.00 0.02 20 6 0.00 0.01 0.02 -0.01 0.02 -0.06 -0.00 -0.06 -0.03 21 6 0.00 -0.00 -0.00 -0.09 -0.13 0.05 -0.02 0.41 -0.12 22 6 -0.01 0.02 0.01 0.12 -0.23 0.03 0.18 0.04 -0.12 23 6 0.01 0.00 0.00 -0.05 0.05 -0.03 -0.07 -0.06 -0.01 24 6 -0.03 0.01 -0.00 0.28 -0.09 0.09 0.03 -0.07 -0.05 25 6 -0.01 0.00 -0.00 0.06 -0.02 0.02 0.04 -0.02 -0.02 26 6 0.01 -0.00 -0.00 -0.11 0.03 -0.03 -0.02 0.05 0.02 27 6 -0.01 -0.00 -0.01 0.07 -0.02 0.04 0.02 0.03 0.04 28 6 0.01 -0.00 0.00 -0.12 0.04 -0.04 -0.05 0.02 -0.00 29 6 -0.01 -0.00 -0.01 0.07 -0.01 0.04 0.00 0.01 0.07 30 6 0.01 -0.00 -0.00 -0.10 0.02 -0.02 -0.06 -0.01 0.05 31 6 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.02 -0.04 32 1 -0.69 0.37 -0.03 -0.13 0.06 -0.04 -0.07 0.03 -0.00 33 1 -0.28 0.15 0.00 -0.03 0.00 -0.07 -0.00 0.01 -0.03 34 1 -0.02 0.01 0.05 -0.05 0.00 0.09 0.21 -0.06 -0.31 35 1 -0.01 -0.00 -0.01 -0.12 -0.05 -0.06 0.15 0.05 0.07 36 1 -0.01 0.01 -0.02 -0.21 -0.08 0.12 0.14 0.31 -0.13 37 1 0.04 -0.01 0.03 -0.34 0.16 -0.21 0.06 -0.16 0.00 38 1 -0.00 0.00 -0.01 0.03 -0.01 0.03 -0.07 0.04 0.07 39 1 -0.03 0.00 -0.02 0.34 -0.08 0.16 0.07 0.02 0.06 40 1 -0.03 0.01 -0.02 0.32 -0.08 0.14 0.06 -0.01 0.09 41 1 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.07 0.04 0.08 42 1 0.02 -0.02 -0.04 0.01 0.00 0.12 -0.19 0.05 0.00 43 1 -0.01 -0.02 -0.13 -0.02 -0.01 0.08 0.21 0.12 0.01 49 50 51 A A A Frequencies -- 744.5875 750.7193 787.3337 Red. masses -- 2.4233 4.9852 6.7732 Frc consts -- 0.7916 1.6553 2.4738 IR Inten -- 13.9197 15.8389 9.6935 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.01 0.01 0.00 -0.03 -0.02 -0.02 0.04 2 9 0.00 -0.00 0.00 0.02 0.00 0.02 0.07 0.00 0.03 3 9 0.01 0.01 -0.00 0.07 0.03 -0.02 0.13 0.02 -0.05 4 8 -0.01 0.00 0.01 -0.03 -0.04 0.01 -0.01 0.01 0.00 5 1 0.01 -0.07 0.03 -0.03 -0.18 0.06 0.03 0.01 0.01 6 7 -0.00 0.00 0.03 0.00 0.01 0.08 -0.00 0.00 0.00 7 7 -0.01 -0.00 0.02 -0.03 -0.01 0.06 -0.00 -0.00 0.00 8 7 0.01 -0.01 -0.02 0.01 -0.02 -0.06 -0.00 0.00 -0.00 9 7 0.04 0.00 0.05 -0.04 0.04 0.01 0.05 0.11 0.04 10 7 -0.02 0.01 0.01 0.00 0.01 0.03 0.04 -0.06 -0.15 11 6 0.00 -0.00 0.02 0.00 -0.00 0.07 0.00 0.00 0.00 12 6 0.00 0.01 0.02 0.00 0.04 0.05 0.00 -0.00 0.00 13 6 0.03 0.00 -0.07 0.15 0.00 -0.21 0.05 0.01 -0.01 14 6 0.01 0.01 -0.04 0.06 -0.02 -0.08 0.01 -0.01 0.03 15 6 -0.02 0.02 0.05 -0.13 0.09 0.28 -0.13 -0.04 0.04 16 6 -0.00 -0.01 -0.00 -0.05 -0.07 -0.01 -0.15 -0.16 -0.03 17 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.03 0.02 -0.03 18 6 0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.08 0.04 0.03 19 6 0.00 0.01 0.02 -0.01 0.06 0.07 -0.06 0.06 -0.02 20 6 -0.01 -0.02 -0.04 -0.02 -0.04 -0.17 -0.00 0.07 0.02 21 6 -0.03 -0.03 -0.01 -0.17 -0.03 -0.08 0.06 -0.06 0.04 22 6 -0.04 0.01 0.02 0.00 -0.06 0.07 -0.04 0.11 0.03 23 6 -0.07 0.05 -0.03 0.04 0.02 0.02 -0.01 -0.09 -0.06 24 6 -0.06 0.03 -0.01 0.04 0.00 0.06 0.02 -0.06 -0.13 25 6 0.14 -0.04 0.06 -0.08 0.03 -0.00 0.06 -0.07 -0.16 26 6 -0.06 0.01 -0.03 0.02 -0.04 -0.00 0.07 0.26 0.02 27 6 0.08 -0.03 0.02 -0.04 -0.01 -0.03 0.06 0.19 0.01 28 6 -0.16 0.04 -0.07 0.08 -0.03 0.02 -0.04 0.04 0.09 29 6 0.08 -0.03 0.02 -0.03 0.02 -0.04 -0.08 -0.14 0.12 30 6 -0.07 0.03 -0.04 0.05 0.01 -0.01 -0.10 -0.16 0.15 31 6 0.05 -0.01 0.03 -0.03 0.02 0.01 0.04 -0.05 -0.11 32 1 0.01 0.00 0.02 0.03 0.02 0.05 0.01 0.00 -0.00 33 1 -0.01 0.01 0.04 -0.03 0.03 0.13 -0.00 -0.00 0.01 34 1 0.03 -0.02 -0.06 0.07 -0.12 -0.32 -0.34 -0.13 -0.09 35 1 0.00 -0.00 0.01 -0.02 -0.03 0.03 -0.17 -0.02 -0.08 36 1 -0.01 -0.06 0.02 -0.09 -0.13 0.00 0.06 -0.03 -0.02 37 1 0.65 -0.29 0.29 -0.28 0.19 -0.11 -0.07 -0.00 0.01 38 1 -0.29 0.07 -0.12 0.18 -0.07 0.01 -0.09 0.25 0.24 39 1 0.16 -0.06 0.05 -0.06 0.00 -0.03 0.04 0.07 -0.10 40 1 0.20 -0.06 0.07 -0.07 0.03 -0.05 -0.04 -0.12 -0.02 41 1 -0.22 0.06 -0.11 0.15 -0.05 -0.00 -0.16 0.10 0.34 42 1 0.05 -0.00 -0.09 0.14 0.03 -0.29 0.06 0.01 -0.03 43 1 0.03 0.00 -0.07 0.25 0.06 -0.26 0.07 0.01 -0.03 52 53 54 A A A Frequencies -- 793.6318 801.2525 817.0233 Red. masses -- 2.1551 4.1149 4.1110 Frc consts -- 0.7998 1.5565 1.6169 IR Inten -- 52.0497 6.0681 9.7152 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 -0.01 -0.03 -0.00 2 9 -0.02 -0.00 -0.01 -0.06 0.00 -0.03 0.01 0.00 0.01 3 9 -0.04 -0.00 0.02 -0.11 -0.02 0.05 -0.03 0.00 0.01 4 8 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.03 0.05 5 1 -0.00 -0.02 0.02 -0.02 -0.06 0.03 -0.09 -0.23 0.12 6 7 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.08 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.03 -0.04 -0.06 8 7 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.11 0.06 0.08 9 7 -0.02 0.04 0.00 0.00 0.07 0.04 0.00 0.06 0.05 10 7 0.01 -0.01 -0.02 0.01 -0.02 -0.06 -0.00 0.00 0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.08 12 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.07 -0.02 13 6 -0.01 0.00 -0.01 -0.02 0.00 -0.06 0.16 0.06 0.28 14 6 -0.01 0.01 -0.02 -0.02 0.02 -0.05 -0.02 0.04 -0.18 15 6 0.04 0.01 -0.01 0.11 0.05 -0.03 -0.04 0.07 0.06 16 6 0.05 0.05 0.01 0.17 0.18 0.03 -0.03 -0.02 0.02 17 6 -0.01 -0.01 0.01 -0.03 -0.02 0.04 0.00 -0.02 0.02 18 6 0.02 -0.01 -0.01 0.07 -0.05 -0.04 0.04 0.02 -0.07 19 6 0.02 -0.02 0.01 0.05 -0.06 0.04 0.02 -0.03 0.04 20 6 -0.00 -0.03 -0.02 -0.00 -0.08 -0.06 0.01 -0.01 -0.03 21 6 -0.03 -0.03 -0.00 -0.15 -0.06 -0.02 -0.02 -0.08 -0.16 22 6 0.01 -0.01 0.03 0.02 -0.05 0.09 0.02 0.07 0.03 23 6 -0.13 0.06 -0.07 0.09 -0.05 0.02 -0.01 -0.04 -0.00 24 6 0.13 -0.06 0.04 -0.05 0.03 -0.06 -0.02 -0.03 0.01 25 6 -0.09 0.02 -0.06 0.07 -0.04 -0.05 0.00 0.00 0.01 26 6 0.04 0.04 0.01 0.02 0.11 -0.00 0.00 -0.01 -0.00 27 6 -0.03 0.04 -0.02 0.05 0.08 0.00 0.00 -0.01 -0.00 28 6 0.08 -0.02 0.05 -0.06 0.03 0.02 -0.00 -0.00 -0.01 29 6 -0.06 -0.01 0.00 -0.01 -0.08 0.05 0.01 0.01 -0.00 30 6 -0.00 -0.03 0.03 -0.05 -0.08 0.06 0.01 0.01 -0.01 31 6 -0.02 0.00 -0.03 0.03 -0.03 -0.04 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 0.03 -0.09 33 1 -0.00 0.00 0.00 -0.01 0.02 0.03 0.11 -0.13 -0.08 34 1 0.11 0.05 0.05 0.37 0.16 0.16 0.11 -0.07 -0.21 35 1 0.05 0.00 0.02 0.16 -0.01 0.07 0.16 -0.02 0.28 36 1 -0.02 -0.05 0.02 -0.17 -0.07 0.02 0.31 -0.30 -0.23 37 1 0.71 -0.33 0.33 -0.50 0.27 -0.20 -0.03 -0.02 -0.01 38 1 0.21 -0.02 0.13 -0.13 0.13 0.05 -0.01 0.00 -0.03 39 1 0.02 0.00 -0.03 0.02 0.03 -0.06 -0.01 -0.01 -0.01 40 1 0.04 -0.03 0.01 -0.05 -0.06 -0.05 -0.01 0.01 0.01 41 1 0.24 -0.06 0.16 -0.21 0.07 0.08 -0.01 0.02 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.02 -0.05 0.12 0.08 0.30 43 1 -0.03 -0.01 -0.01 -0.06 -0.03 -0.06 0.11 0.02 0.28 55 56 57 A A A Frequencies -- 860.0466 865.2799 880.2849 Red. masses -- 1.4294 1.8680 1.6324 Frc consts -- 0.6229 0.8240 0.7453 IR Inten -- 11.9052 52.6641 38.3994 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 3 9 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.00 5 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.07 -0.03 0.02 6 7 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 9 7 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.00 10 7 0.01 -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 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.01 -0.01 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 15 6 0.00 -0.00 -0.00 0.05 -0.04 -0.04 -0.02 0.02 0.07 16 6 -0.00 -0.00 0.00 -0.01 -0.08 0.03 0.06 -0.04 -0.17 17 6 0.00 -0.00 0.00 0.00 -0.04 0.05 -0.03 -0.00 0.09 18 6 -0.00 0.01 -0.01 -0.00 0.09 -0.18 -0.00 0.02 -0.04 19 6 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.00 -0.01 0.02 20 6 0.00 0.00 0.00 0.00 0.08 0.02 -0.00 -0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.00 0.02 -0.01 23 6 -0.00 -0.01 0.02 -0.00 0.02 0.03 0.01 -0.02 -0.03 24 6 -0.05 0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.02 25 6 0.07 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.11 0.03 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 27 6 -0.08 0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 28 6 0.05 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.00 30 6 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 31 6 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 34 1 0.00 -0.01 -0.01 0.05 -0.11 -0.12 -0.32 0.14 0.88 35 1 0.02 -0.01 0.05 0.29 -0.13 0.87 0.06 -0.01 0.16 36 1 0.00 0.00 0.01 -0.02 0.00 0.12 0.05 -0.03 -0.02 37 1 0.03 -0.00 0.06 -0.01 0.04 0.05 0.01 -0.03 -0.05 38 1 0.63 -0.16 0.24 -0.05 0.03 -0.01 0.01 -0.01 -0.00 39 1 0.58 -0.16 0.22 -0.04 0.02 -0.04 0.00 -0.00 0.03 40 1 -0.15 0.04 -0.07 0.04 -0.03 -0.00 -0.02 0.02 0.01 41 1 -0.17 0.05 -0.06 0.03 -0.03 0.02 -0.01 0.02 -0.01 42 1 -0.00 0.00 0.00 -0.02 -0.00 -0.04 -0.03 -0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.01 58 59 60 A A A Frequencies -- 885.4088 890.4085 891.5204 Red. masses -- 1.5771 2.3798 1.8221 Frc consts -- 0.7285 1.1117 0.8533 IR Inten -- 18.0200 8.1032 30.6307 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.02 0.04 0.01 -0.07 -0.02 -0.01 0.05 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 -0.02 -0.00 0.00 0.01 -0.00 5 1 0.00 -0.02 0.00 0.00 -0.05 0.01 0.01 0.03 -0.01 6 7 0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.04 -0.02 0.01 7 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.02 -0.01 0.01 0.04 -0.02 -0.00 9 7 0.01 -0.02 0.00 -0.03 -0.06 -0.01 0.02 0.04 0.01 10 7 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.03 0.01 0.01 12 6 -0.00 -0.00 -0.00 -0.12 0.05 -0.01 -0.14 0.08 -0.01 13 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.01 -0.01 -0.02 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 15 6 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 -0.01 16 6 0.00 0.00 -0.01 0.01 -0.01 -0.04 -0.00 0.00 0.02 17 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.00 -0.00 0.03 0.00 0.00 -0.01 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.00 0.03 0.04 -0.00 -0.01 -0.02 0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 23 6 -0.00 -0.00 0.06 -0.07 0.05 0.19 0.05 -0.03 -0.13 24 6 -0.06 0.03 -0.01 0.00 0.03 0.08 0.00 -0.02 -0.05 25 6 0.09 -0.02 0.04 -0.04 0.02 0.00 0.02 -0.01 -0.00 26 6 -0.01 0.02 -0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 27 6 0.01 0.01 -0.01 0.04 0.04 -0.05 -0.03 -0.03 0.03 28 6 0.06 -0.02 0.03 -0.03 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.11 0.01 -0.04 0.01 -0.08 0.00 -0.00 0.05 -0.00 30 6 -0.09 0.01 -0.03 0.00 -0.06 0.02 0.00 0.04 -0.01 31 6 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 32 1 0.00 -0.00 -0.00 0.13 -0.07 0.01 0.17 -0.09 0.02 33 1 0.02 -0.01 -0.00 0.65 -0.33 0.05 0.79 -0.38 0.06 34 1 -0.03 0.02 0.07 -0.09 0.04 0.18 0.04 -0.01 -0.07 35 1 -0.02 0.01 -0.06 -0.05 0.04 -0.16 0.02 -0.02 0.06 36 1 0.01 0.01 -0.01 0.03 0.04 0.01 -0.04 -0.00 0.01 37 1 -0.09 0.06 0.07 -0.05 0.13 0.36 0.04 -0.08 -0.24 38 1 0.02 0.01 0.02 -0.06 0.05 0.01 0.04 -0.03 -0.01 39 1 0.04 -0.01 -0.01 -0.04 0.02 -0.12 0.03 -0.01 0.08 40 1 0.67 -0.21 0.24 -0.18 -0.01 -0.15 0.09 0.02 0.09 41 1 0.54 -0.18 0.21 -0.16 -0.01 -0.04 0.09 0.01 0.02 42 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.03 43 1 0.00 0.00 0.01 0.01 0.01 0.04 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 928.5495 930.2778 944.5373 Red. masses -- 4.3884 1.4004 3.9028 Frc consts -- 2.2293 0.7141 2.0514 IR Inten -- 15.9685 3.6371 15.6732 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.05 0.00 0.00 -0.00 -0.02 -0.01 0.02 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 0.06 0.18 0.02 0.00 0.00 0.00 0.06 0.15 0.02 5 1 0.04 0.22 0.01 -0.01 0.01 -0.00 0.01 0.13 0.02 6 7 -0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 0.01 7 7 0.02 0.04 0.00 0.03 -0.01 0.00 0.02 0.04 -0.00 8 7 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.08 0.14 -0.04 0.00 0.01 -0.00 -0.09 -0.15 0.05 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 0.01 -0.03 0.01 -0.16 0.08 -0.01 -0.01 -0.01 -0.00 12 6 0.01 0.05 -0.01 0.03 -0.02 0.00 0.02 0.03 -0.01 13 6 -0.14 -0.14 -0.02 -0.00 0.00 0.00 -0.08 -0.15 0.00 14 6 0.08 -0.09 0.12 0.00 -0.00 0.01 0.06 -0.07 0.05 15 6 -0.04 0.03 0.00 0.00 -0.00 0.00 -0.04 0.05 -0.01 16 6 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 18 6 0.01 -0.00 -0.03 -0.00 0.00 -0.00 0.02 -0.02 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 20 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.03 -0.09 -0.13 -0.00 -0.00 -0.01 -0.00 -0.03 -0.12 22 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 23 6 -0.16 -0.16 0.18 -0.01 -0.01 0.01 0.13 0.16 -0.12 24 6 0.02 -0.06 -0.08 0.00 -0.00 -0.00 -0.05 0.05 0.14 25 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.02 0.03 0.07 26 6 -0.02 -0.04 0.01 -0.00 -0.00 0.00 0.02 0.05 -0.02 27 6 -0.02 -0.05 0.04 -0.00 -0.00 0.00 0.04 0.07 -0.08 28 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 29 6 0.02 0.07 0.01 0.00 0.00 0.00 -0.03 -0.11 -0.02 30 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.02 -0.04 0.01 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 -0.10 0.01 0.02 0.85 -0.44 0.06 0.02 -0.06 0.03 33 1 0.09 0.02 -0.06 -0.19 0.09 -0.01 0.03 0.04 -0.06 34 1 0.05 -0.03 -0.14 0.00 -0.00 -0.00 -0.05 -0.01 -0.05 35 1 0.07 -0.04 0.16 0.00 -0.00 0.01 0.05 -0.02 0.06 36 1 0.12 -0.18 -0.20 0.00 -0.01 -0.01 0.30 -0.22 -0.22 37 1 -0.18 -0.02 0.40 -0.01 -0.00 0.02 0.14 0.03 -0.33 38 1 -0.04 -0.04 0.03 -0.00 -0.00 0.00 0.03 0.06 -0.05 39 1 -0.08 0.00 0.06 -0.00 0.00 0.00 0.10 -0.00 -0.11 40 1 -0.01 0.07 0.06 -0.00 0.00 0.00 0.02 -0.11 -0.09 41 1 0.01 0.04 -0.01 0.00 0.00 -0.00 -0.02 -0.05 0.01 42 1 -0.50 -0.01 -0.06 -0.00 -0.00 0.00 -0.51 0.02 -0.08 43 1 0.13 0.12 0.04 -0.00 -0.00 -0.00 0.22 0.15 0.09 64 65 66 A A A Frequencies -- 954.4559 985.5247 986.8653 Red. masses -- 5.2536 6.4280 1.3398 Frc consts -- 2.8198 3.6784 0.7688 IR Inten -- 19.5716 12.7375 0.1207 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 -0.15 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 0.06 0.01 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 5 1 -0.05 -0.11 0.05 -0.04 0.03 -0.02 -0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.13 -0.21 0.38 0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 0.05 0.05 -0.22 -0.00 -0.00 0.00 8 7 -0.00 0.01 0.01 0.06 0.12 -0.03 0.00 -0.00 -0.00 9 7 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.09 -0.20 -0.25 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.08 0.18 0.11 -0.00 -0.00 0.00 13 6 -0.09 -0.03 0.03 0.03 0.05 0.04 -0.00 0.00 -0.00 14 6 0.05 0.01 -0.12 -0.00 0.01 -0.02 0.00 -0.00 0.00 15 6 0.19 -0.13 0.10 0.00 -0.01 0.01 -0.00 -0.00 0.00 16 6 0.13 -0.21 0.08 0.00 0.01 -0.00 0.00 0.00 0.00 17 6 0.12 -0.08 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.11 0.33 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.09 0.03 -0.05 0.01 0.00 0.01 0.00 -0.00 0.00 22 6 0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.02 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.03 0.04 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 0.03 -0.05 28 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 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 -0.01 0.00 -0.00 32 1 -0.02 -0.00 0.00 0.03 -0.01 -0.49 0.00 0.00 -0.00 33 1 0.00 0.00 -0.03 0.18 0.27 -0.41 -0.00 -0.00 0.00 34 1 0.21 -0.22 0.26 0.00 0.01 -0.00 0.00 0.00 -0.00 35 1 -0.13 0.53 -0.28 -0.00 -0.01 0.00 -0.00 -0.00 0.00 36 1 -0.06 -0.04 0.03 -0.04 0.04 0.01 -0.00 0.00 -0.00 37 1 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.03 0.01 -0.01 38 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.59 0.15 -0.21 39 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.67 -0.19 0.25 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.02 41 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.02 42 1 -0.22 -0.01 0.10 0.07 0.01 0.16 0.00 -0.00 0.00 43 1 -0.10 0.00 0.09 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1001.3308 1013.7530 1017.9020 Red. masses -- 1.7567 1.3384 2.2693 Frc consts -- 1.0378 0.8104 1.3853 IR Inten -- 25.7880 0.1701 42.9690 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 0.01 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 3 9 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.02 0.00 0.01 -0.00 0.00 0.00 0.02 -0.03 -0.00 5 1 0.05 0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 6 7 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 7 7 -0.03 -0.04 0.00 -0.00 -0.00 0.00 0.03 0.04 0.00 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 13 6 -0.02 0.14 -0.03 -0.00 0.00 -0.00 0.09 -0.12 -0.01 14 6 0.00 -0.04 0.13 0.00 -0.00 0.00 -0.11 0.07 -0.04 15 6 -0.00 0.05 -0.06 -0.00 0.00 0.00 0.02 0.08 -0.09 16 6 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.01 17 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 18 6 0.00 0.04 0.02 -0.00 0.00 0.00 0.02 0.03 0.03 19 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 20 6 0.02 0.01 0.00 -0.00 -0.00 0.00 0.04 0.04 -0.03 21 6 -0.05 0.01 -0.06 -0.00 -0.00 -0.00 -0.04 0.07 0.10 22 6 0.03 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.06 0.03 23 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 24 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.04 25 6 -0.00 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.03 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 27 6 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.03 0.03 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 29 6 -0.00 -0.01 -0.00 0.10 -0.03 0.04 0.01 0.04 0.00 30 6 0.00 -0.00 0.00 -0.12 0.03 -0.04 -0.01 -0.01 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 -0.04 0.00 0.00 -0.00 -0.01 -0.05 0.05 33 1 0.00 -0.01 0.05 0.00 -0.00 0.00 -0.01 0.04 -0.03 34 1 0.03 -0.06 0.07 0.00 -0.00 -0.00 -0.04 -0.06 0.10 35 1 0.04 0.12 -0.03 0.00 0.00 -0.00 0.04 0.17 -0.18 36 1 0.57 -0.49 -0.04 0.00 -0.00 -0.01 0.42 -0.40 0.32 37 1 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.05 0.07 38 1 -0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.00 0.01 -0.01 39 1 0.00 0.01 -0.01 0.04 -0.02 0.01 -0.02 -0.04 0.03 40 1 0.01 -0.01 0.00 -0.58 0.17 -0.23 0.01 0.05 -0.01 41 1 -0.01 0.00 -0.01 0.67 -0.21 0.25 0.00 -0.02 -0.00 42 1 0.42 -0.06 0.09 0.01 -0.00 0.00 -0.21 0.08 -0.33 43 1 -0.23 -0.17 -0.24 -0.01 -0.00 -0.00 0.37 0.21 0.14 70 71 72 A A A Frequencies -- 1040.3249 1043.8203 1065.5679 Red. masses -- 2.8521 2.3276 4.6174 Frc consts -- 1.8187 1.4942 3.0889 IR Inten -- 8.4425 36.5711 50.5136 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 4 8 0.00 0.03 0.00 0.01 0.04 0.00 -0.02 -0.01 0.01 5 1 -0.01 -0.05 0.02 -0.01 -0.10 0.04 -0.00 0.04 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.07 -0.02 7 7 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.20 0.36 -0.04 8 7 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.07 9 7 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.12 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.23 0.13 13 6 -0.03 0.02 0.00 -0.03 0.01 0.01 -0.02 0.04 -0.07 14 6 0.03 -0.02 -0.03 0.02 -0.00 -0.07 0.02 -0.00 0.01 15 6 0.07 -0.07 0.04 0.17 -0.14 0.07 0.01 -0.02 0.01 16 6 -0.01 0.03 -0.01 -0.05 0.05 -0.02 0.01 0.01 0.00 17 6 -0.01 0.02 0.02 -0.03 0.04 0.03 -0.00 0.00 0.00 18 6 -0.00 -0.05 -0.01 -0.00 -0.09 -0.02 -0.00 -0.01 -0.00 19 6 -0.01 0.03 -0.01 -0.02 0.06 -0.01 -0.00 0.01 -0.00 20 6 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 21 6 -0.03 0.03 -0.02 -0.09 0.09 0.01 -0.01 -0.01 -0.02 22 6 -0.00 -0.00 0.01 0.00 -0.03 0.02 -0.00 -0.00 -0.00 23 6 0.02 0.04 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 25 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.06 0.17 -0.03 -0.02 -0.07 0.01 0.00 0.01 -0.00 27 6 -0.07 -0.15 0.08 0.02 0.05 -0.02 0.00 -0.00 -0.00 28 6 0.01 -0.02 -0.04 -0.00 0.01 0.02 0.00 -0.00 -0.00 29 6 0.06 0.17 -0.03 -0.02 -0.06 0.02 0.00 -0.00 -0.00 30 6 -0.06 -0.15 0.07 0.03 0.06 -0.03 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.22 -0.37 0.30 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.30 0.42 34 1 -0.23 0.07 -0.12 -0.53 0.13 -0.23 -0.03 0.02 -0.02 35 1 -0.07 -0.14 0.01 -0.13 -0.26 -0.02 -0.02 -0.03 0.00 36 1 0.14 -0.12 -0.00 0.38 -0.37 0.20 0.04 -0.04 -0.03 37 1 0.01 0.08 0.06 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 38 1 0.17 0.20 -0.32 -0.07 -0.08 0.13 0.01 0.01 -0.02 39 1 -0.06 -0.38 -0.10 0.02 0.15 0.06 0.00 -0.01 -0.01 40 1 0.20 0.20 -0.28 -0.08 -0.07 0.12 0.01 0.00 -0.02 41 1 -0.10 -0.39 -0.13 0.04 0.16 0.06 -0.00 -0.01 -0.00 42 1 0.01 -0.02 0.09 -0.03 -0.01 0.05 0.21 -0.01 -0.22 43 1 -0.08 -0.04 -0.02 -0.06 -0.02 0.00 -0.07 -0.06 -0.15 73 74 75 A A A Frequencies -- 1097.5803 1126.6684 1145.6159 Red. masses -- 1.9502 2.7996 1.3227 Frc consts -- 1.3842 2.0938 1.0228 IR Inten -- 2.7759 50.0972 5.0074 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.01 0.01 -0.01 -0.09 -0.03 0.05 0.00 0.00 -0.00 4 8 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 5 1 -0.01 0.00 0.00 -0.04 -0.14 0.02 0.01 0.01 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 7 7 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 9 7 -0.08 -0.13 0.06 -0.02 0.01 0.04 0.02 0.02 -0.02 10 7 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 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.09 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.00 0.15 -0.02 -0.03 -0.01 0.01 0.00 15 6 -0.02 -0.02 0.00 0.10 0.14 0.01 -0.00 -0.01 -0.00 16 6 0.02 0.01 0.00 -0.11 -0.08 -0.01 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.01 -0.00 0.05 -0.02 0.01 -0.00 0.00 -0.00 19 6 0.00 0.01 -0.00 -0.01 -0.08 0.03 0.00 0.00 -0.00 20 6 -0.01 -0.02 0.02 0.08 0.14 -0.11 -0.00 -0.01 0.00 21 6 -0.00 -0.02 -0.00 0.04 -0.02 -0.03 -0.00 0.00 0.00 22 6 0.00 0.05 0.03 -0.02 -0.03 0.03 0.00 -0.00 -0.01 23 6 0.05 0.07 -0.04 0.02 0.01 -0.03 0.00 -0.01 -0.01 24 6 0.02 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 -0.01 0.01 25 6 0.03 -0.06 -0.11 0.00 -0.02 -0.02 -0.02 -0.02 0.04 26 6 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.06 0.05 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.03 0.01 -0.07 28 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.02 29 6 0.00 0.05 0.04 0.00 0.02 0.01 -0.01 0.04 0.05 30 6 0.02 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 33 1 -0.00 -0.01 0.01 -0.03 -0.03 0.05 0.00 0.00 -0.01 34 1 0.09 0.00 0.02 -0.43 -0.03 -0.11 0.01 0.00 0.00 35 1 -0.02 -0.03 0.03 0.19 0.25 -0.16 -0.01 -0.01 0.00 36 1 0.04 0.03 -0.17 -0.40 0.19 0.24 0.01 -0.02 0.02 37 1 -0.02 0.56 0.64 -0.01 0.14 0.15 -0.01 -0.01 -0.02 38 1 -0.14 -0.06 0.26 -0.04 -0.01 0.09 -0.13 0.02 0.38 39 1 -0.02 0.01 0.06 0.00 -0.03 -0.02 0.04 -0.34 -0.36 40 1 -0.06 0.04 0.19 -0.03 0.01 0.08 -0.18 -0.00 0.46 41 1 0.03 0.13 0.03 0.01 0.01 -0.02 0.03 -0.41 -0.40 42 1 0.02 0.00 -0.01 -0.14 -0.05 0.35 0.01 0.00 -0.03 43 1 0.01 -0.00 -0.01 -0.11 -0.06 -0.13 0.00 0.01 0.02 76 77 78 A A A Frequencies -- 1192.1331 1195.3966 1207.5253 Red. masses -- 1.4724 1.8387 1.1751 Frc consts -- 1.2329 1.5481 1.0095 IR Inten -- 69.4872 18.4747 2.0953 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 0.00 0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 3 9 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 4 8 0.01 0.01 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 0.00 -0.04 -0.05 0.01 0.00 0.01 -0.00 6 7 0.02 0.03 -0.04 -0.04 -0.07 0.01 -0.00 -0.00 -0.00 7 7 -0.01 -0.03 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 0.00 8 7 0.03 0.04 -0.06 0.04 0.05 0.03 0.00 0.00 -0.00 9 7 0.00 0.01 0.01 0.00 0.02 0.02 -0.00 -0.01 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 -0.05 -0.10 -0.03 0.05 0.09 -0.01 0.00 0.00 -0.00 12 6 0.02 0.06 0.05 -0.06 -0.11 0.02 -0.00 -0.00 0.00 13 6 0.01 0.01 0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.00 14 6 0.01 -0.02 -0.03 0.04 -0.04 -0.05 -0.01 -0.00 -0.00 15 6 -0.03 -0.00 -0.02 -0.05 -0.00 -0.03 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 17 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.02 -0.03 0.02 -0.03 -0.04 0.04 0.00 0.00 -0.00 21 6 0.01 0.03 0.01 0.02 0.07 0.02 -0.00 -0.00 0.01 22 6 -0.01 -0.03 0.01 -0.03 -0.06 0.02 0.00 0.01 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 0.01 0.01 -0.00 0.01 -0.00 -0.02 25 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.07 29 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.03 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 32 1 -0.16 -0.29 0.17 0.23 0.39 -0.35 0.01 0.02 -0.02 33 1 -0.08 -0.05 0.73 -0.03 -0.10 -0.16 -0.01 -0.01 0.03 34 1 0.21 -0.03 0.08 0.38 -0.05 0.15 -0.01 0.00 -0.00 35 1 0.01 0.01 0.02 0.00 0.00 0.03 0.01 0.01 -0.00 36 1 0.04 -0.05 0.14 0.08 -0.09 0.24 -0.01 0.01 -0.01 37 1 0.00 -0.01 -0.02 0.00 -0.02 -0.04 -0.00 0.04 0.06 38 1 -0.01 -0.00 0.02 -0.02 -0.01 0.04 0.16 0.07 -0.38 39 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.48 0.37 40 1 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.21 -0.08 0.47 41 1 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.33 -0.23 42 1 -0.21 0.00 0.37 -0.27 -0.01 0.36 -0.02 0.00 0.03 43 1 0.08 -0.02 -0.13 0.13 -0.04 -0.31 0.03 -0.00 -0.03 79 80 81 A A A Frequencies -- 1217.0822 1231.8460 1238.4623 Red. masses -- 1.9302 1.5283 2.0395 Frc consts -- 1.6846 1.3664 1.8430 IR Inten -- 40.7146 51.1806 23.8114 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 2 9 0.04 0.01 0.01 0.05 0.02 0.01 0.02 0.01 0.00 3 9 0.03 0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.00 4 8 -0.02 -0.04 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 5 1 -0.07 -0.19 0.02 0.01 0.02 0.00 0.02 0.05 -0.01 6 7 0.02 0.05 0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 7 7 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 8 7 -0.04 -0.04 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.01 9 7 -0.00 0.03 0.03 -0.00 -0.02 -0.01 0.03 0.01 -0.05 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 12 6 0.02 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 14 6 0.16 0.04 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 0.00 15 6 -0.03 0.01 -0.02 0.03 -0.06 0.03 0.01 -0.02 0.01 16 6 -0.05 0.01 -0.02 0.00 0.03 -0.00 -0.01 0.01 -0.01 17 6 -0.07 -0.00 -0.02 -0.07 -0.07 -0.04 -0.03 -0.01 -0.01 18 6 -0.01 -0.01 -0.00 0.01 -0.06 0.00 -0.00 -0.01 0.00 19 6 -0.00 0.02 -0.00 -0.07 0.02 0.03 -0.01 0.01 0.00 20 6 -0.04 -0.05 0.04 -0.08 0.04 -0.00 -0.01 -0.00 0.00 21 6 0.02 0.04 -0.05 -0.02 -0.01 0.02 -0.03 -0.03 0.01 22 6 -0.03 -0.06 0.02 0.01 0.02 -0.00 0.07 0.08 -0.05 23 6 0.01 -0.00 -0.02 -0.00 0.01 0.02 0.02 -0.07 -0.11 24 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.08 -0.01 25 6 -0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.05 0.05 0.17 26 6 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 27 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.05 28 6 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.04 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.15 -0.24 0.28 0.01 0.01 -0.01 0.04 0.07 -0.07 33 1 0.08 0.09 -0.37 0.00 0.00 0.00 -0.01 -0.02 0.08 34 1 0.40 -0.07 0.16 0.01 0.03 0.01 0.07 -0.01 0.03 35 1 0.04 0.04 0.03 0.62 0.73 -0.06 0.06 0.07 -0.01 36 1 0.06 -0.14 0.28 0.04 0.02 -0.15 -0.13 -0.13 0.36 37 1 -0.01 0.08 0.09 0.01 -0.07 -0.09 -0.07 0.42 0.59 38 1 0.02 0.01 -0.04 -0.01 -0.01 0.01 0.09 0.05 -0.23 39 1 0.00 0.06 0.04 -0.00 -0.01 0.00 0.03 -0.07 -0.13 40 1 -0.02 -0.01 0.05 -0.00 0.01 0.01 0.10 -0.03 -0.28 41 1 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.09 -0.05 42 1 0.09 -0.01 -0.17 0.04 0.01 -0.06 -0.03 0.01 0.01 43 1 -0.31 -0.03 0.33 -0.00 -0.01 0.00 0.03 0.00 -0.02 82 83 84 A A A Frequencies -- 1245.1366 1263.8908 1266.5446 Red. masses -- 3.1626 2.2316 1.8001 Frc consts -- 2.8889 2.1003 1.7014 IR Inten -- 8.3883 54.1357 24.6217 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 2 9 0.00 -0.00 0.00 0.03 0.01 0.01 0.03 0.01 0.01 3 9 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.01 4 8 0.00 0.00 -0.00 0.01 0.04 0.00 -0.01 -0.02 -0.00 5 1 -0.01 -0.03 0.01 -0.03 -0.06 0.03 0.00 0.00 -0.01 6 7 0.00 0.01 0.00 0.02 0.05 0.02 -0.03 -0.07 -0.02 7 7 -0.00 -0.00 -0.01 -0.01 -0.03 -0.06 0.02 0.05 0.07 8 7 -0.00 -0.00 0.01 0.02 0.01 0.04 -0.03 -0.03 -0.06 9 7 -0.01 -0.01 0.01 -0.01 -0.06 -0.04 -0.01 -0.03 -0.01 10 7 0.03 -0.05 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.04 0.02 0.03 0.05 -0.04 13 6 -0.00 0.00 -0.00 0.01 0.01 -0.04 -0.02 -0.01 0.05 14 6 0.01 -0.00 -0.00 -0.04 -0.04 -0.02 0.05 0.03 0.01 15 6 -0.00 0.00 -0.00 0.03 -0.04 0.02 0.05 -0.01 0.02 16 6 -0.01 -0.00 -0.00 -0.05 0.00 -0.02 -0.06 -0.00 -0.02 17 6 -0.00 0.01 0.00 -0.06 -0.00 -0.01 -0.06 0.00 -0.01 18 6 -0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 19 6 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 20 6 0.01 -0.00 -0.00 0.06 0.03 -0.03 0.03 -0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.06 -0.06 0.06 -0.03 -0.05 -0.02 22 6 -0.00 0.01 0.01 0.11 0.17 -0.04 0.05 0.09 -0.02 23 6 -0.00 0.01 0.02 -0.01 0.03 0.06 -0.00 0.03 0.04 24 6 0.01 0.01 -0.02 -0.00 0.01 0.02 -0.01 0.01 0.02 25 6 0.01 0.01 -0.02 0.02 0.00 -0.04 0.02 -0.01 -0.05 26 6 0.00 -0.11 -0.08 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 27 6 -0.02 0.03 0.08 -0.00 -0.02 0.00 -0.01 -0.01 0.01 28 6 -0.08 0.14 0.32 0.01 0.01 -0.02 0.00 0.01 -0.00 29 6 -0.02 0.02 0.07 -0.00 0.01 0.01 -0.00 0.01 0.01 30 6 0.05 0.02 -0.10 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 31 6 0.01 -0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 -0.03 0.04 -0.16 -0.27 0.32 0.20 0.34 -0.38 33 1 0.01 0.01 -0.05 0.04 0.04 -0.39 -0.05 -0.03 0.46 34 1 0.06 -0.01 0.02 0.30 -0.07 0.11 0.28 -0.07 0.11 35 1 -0.06 -0.07 0.00 -0.13 -0.12 -0.02 -0.11 -0.11 -0.00 36 1 -0.00 -0.00 0.01 -0.20 -0.11 0.35 -0.11 -0.09 0.20 37 1 0.01 -0.01 -0.00 0.02 -0.15 -0.21 0.02 -0.11 -0.16 38 1 0.19 -0.06 -0.57 -0.04 -0.02 0.10 -0.02 -0.01 0.06 39 1 -0.02 -0.09 0.00 -0.01 0.02 0.03 -0.01 0.02 0.04 40 1 0.08 0.07 -0.16 -0.02 0.00 0.05 -0.02 0.01 0.06 41 1 0.05 -0.40 -0.46 -0.00 0.03 0.03 0.00 0.03 0.02 42 1 -0.01 -0.00 0.02 -0.05 -0.02 0.16 0.10 0.01 -0.22 43 1 -0.01 -0.00 -0.00 0.16 -0.00 -0.28 -0.19 0.01 0.32 85 86 87 A A A Frequencies -- 1288.0203 1322.5266 1334.1930 Red. masses -- 1.9719 2.5801 2.1634 Frc consts -- 1.9274 2.6589 2.2689 IR Inten -- 21.0454 2.7185 5.4792 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.06 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.04 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 5 1 -0.02 -0.03 -0.01 -0.07 -0.16 0.03 -0.00 -0.00 -0.00 6 7 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 9 7 -0.01 -0.02 0.01 -0.03 -0.04 0.03 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 13 6 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.04 0.03 -0.00 0.04 0.01 -0.01 0.01 0.01 0.00 15 6 -0.09 0.06 -0.06 -0.01 0.02 -0.01 0.00 0.00 -0.00 16 6 0.09 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.11 0.00 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 18 6 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 20 6 -0.10 -0.06 0.05 -0.01 -0.01 0.00 -0.00 -0.00 0.00 21 6 -0.01 -0.01 -0.02 -0.01 -0.00 0.03 -0.00 -0.00 0.00 22 6 0.07 0.08 -0.03 -0.00 0.02 0.03 -0.00 -0.00 0.01 23 6 -0.00 0.03 0.03 -0.02 -0.07 -0.03 0.00 -0.01 -0.01 24 6 -0.01 0.00 0.03 0.07 0.07 -0.09 0.00 -0.00 -0.01 25 6 0.01 -0.02 -0.04 0.07 0.24 -0.01 0.02 0.06 0.00 26 6 0.00 -0.00 -0.01 -0.04 -0.03 0.07 -0.05 -0.03 0.11 27 6 -0.01 -0.01 0.01 0.00 -0.10 -0.07 -0.01 -0.06 -0.02 28 6 0.00 0.01 0.01 0.03 0.06 -0.04 0.09 0.21 -0.07 29 6 -0.00 0.01 0.01 -0.05 -0.06 0.08 -0.03 -0.04 0.05 30 6 0.00 -0.01 -0.01 -0.02 -0.05 0.01 -0.01 -0.11 -0.07 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 32 1 0.01 0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.00 34 1 -0.45 0.11 -0.19 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 35 1 0.17 0.15 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.15 -0.25 0.68 0.05 0.00 -0.07 0.02 0.01 -0.04 37 1 0.01 -0.07 -0.11 -0.03 -0.05 -0.00 -0.01 0.05 0.07 38 1 -0.01 -0.01 0.02 -0.18 -0.08 0.42 0.18 0.03 -0.47 39 1 -0.01 0.02 0.03 -0.01 0.23 0.19 -0.00 -0.38 -0.28 40 1 -0.02 0.01 0.07 0.17 -0.00 -0.43 -0.19 -0.09 0.42 41 1 0.00 0.04 0.02 -0.02 -0.44 -0.30 -0.01 0.32 0.29 42 1 -0.12 0.01 0.07 -0.04 0.00 0.04 -0.02 0.00 0.01 43 1 -0.10 -0.03 0.11 -0.06 -0.01 0.05 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1335.7463 1347.8863 1355.7429 Red. masses -- 3.4384 4.0594 2.8903 Frc consts -- 3.6146 4.3453 3.1300 IR Inten -- 58.0385 131.7085 102.1391 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 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.02 -0.01 3 9 0.03 0.01 -0.02 -0.04 -0.01 0.02 -0.01 -0.01 0.01 4 8 -0.04 -0.12 0.04 0.00 0.03 -0.00 -0.03 -0.07 -0.01 5 1 0.32 0.70 -0.16 -0.00 0.01 0.00 0.02 -0.00 -0.01 6 7 0.03 0.05 -0.04 0.08 0.14 -0.07 -0.03 -0.06 0.02 7 7 -0.03 -0.05 0.01 -0.02 -0.02 0.10 -0.00 -0.02 -0.08 8 7 0.06 0.11 0.10 0.04 0.14 0.19 0.02 0.05 -0.02 9 7 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 -0.03 -0.05 10 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 -0.06 -0.05 -0.10 -0.20 -0.12 0.03 0.07 0.06 12 6 -0.03 -0.05 0.04 -0.02 -0.04 0.03 -0.02 -0.03 0.00 13 6 -0.00 -0.05 -0.08 0.01 -0.04 -0.12 0.02 -0.03 -0.06 14 6 0.00 0.21 0.04 0.02 -0.07 -0.01 0.12 0.17 0.03 15 6 0.17 0.10 0.02 -0.11 -0.14 0.02 -0.07 -0.11 0.02 16 6 -0.07 -0.02 -0.01 0.04 0.02 0.00 0.02 -0.00 0.01 17 6 -0.07 -0.03 -0.02 0.05 0.05 0.02 0.07 0.13 0.02 18 6 -0.01 0.02 -0.00 0.01 -0.02 0.00 0.04 -0.05 -0.01 19 6 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.02 20 6 -0.08 -0.11 0.06 0.08 0.12 -0.07 0.01 0.10 -0.06 21 6 -0.02 -0.07 -0.08 0.01 0.03 -0.00 -0.06 -0.04 0.07 22 6 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.06 0.00 23 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 24 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 25 6 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.02 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 27 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 28 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 29 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 30 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 -0.13 0.12 0.14 -0.57 -0.02 -0.02 0.18 33 1 -0.02 -0.04 -0.05 -0.02 -0.02 -0.04 -0.05 -0.06 0.13 34 1 -0.10 -0.02 -0.00 0.17 -0.00 0.04 0.25 -0.05 0.07 35 1 -0.05 -0.06 0.05 0.05 0.05 -0.06 0.07 0.01 -0.07 36 1 -0.01 -0.01 -0.24 0.04 -0.09 0.20 0.31 -0.10 -0.39 37 1 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 38 1 -0.03 -0.01 0.08 -0.01 -0.00 0.02 0.02 0.01 -0.05 39 1 -0.01 0.06 0.06 -0.00 0.02 0.02 0.01 -0.05 -0.05 40 1 0.02 0.01 -0.04 0.01 0.00 -0.02 -0.01 -0.01 0.03 41 1 -0.00 -0.04 -0.03 0.00 -0.01 -0.01 -0.00 0.02 0.02 42 1 -0.23 0.01 0.00 0.13 -0.04 -0.30 -0.41 0.01 0.37 43 1 0.05 0.03 -0.05 -0.20 0.07 0.37 -0.20 -0.00 0.29 91 92 93 A A A Frequencies -- 1365.5117 1375.9641 1386.6517 Red. masses -- 2.1889 2.5072 3.5303 Frc consts -- 2.4047 2.7968 3.9994 IR Inten -- 120.1535 50.3274 70.5710 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 0.01 0.01 2 9 0.00 0.00 0.00 0.04 0.02 0.01 0.00 -0.00 0.00 3 9 -0.03 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 4 8 -0.02 -0.01 0.04 0.01 0.04 -0.00 0.02 0.03 -0.03 5 1 0.31 0.69 -0.12 -0.03 -0.09 0.03 -0.23 -0.52 0.10 6 7 -0.02 -0.04 0.01 -0.03 -0.05 -0.01 -0.03 -0.05 -0.03 7 7 -0.00 -0.02 -0.04 -0.01 -0.04 -0.08 -0.01 -0.04 -0.07 8 7 -0.01 0.00 -0.05 0.02 0.11 0.03 0.04 0.09 0.06 9 7 0.01 0.05 0.03 -0.02 -0.03 0.02 0.09 0.06 -0.14 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 0.04 0.08 0.03 0.02 0.05 0.04 0.01 0.03 0.03 12 6 -0.00 0.00 0.01 -0.02 -0.03 0.02 -0.00 0.00 0.03 13 6 0.04 0.01 -0.00 0.08 -0.01 -0.11 -0.00 -0.02 -0.04 14 6 -0.06 -0.02 -0.00 -0.03 -0.10 0.02 -0.01 -0.03 0.03 15 6 -0.04 -0.11 0.03 0.01 0.05 -0.02 0.04 0.07 -0.02 16 6 0.03 0.03 -0.00 0.01 0.02 -0.00 -0.02 -0.02 -0.00 17 6 -0.01 -0.03 0.00 -0.07 -0.14 -0.02 -0.00 0.01 -0.00 18 6 -0.02 0.00 0.00 -0.04 0.06 0.01 0.00 0.00 -0.00 19 6 0.00 0.01 0.00 0.04 0.03 -0.01 0.00 0.00 -0.00 20 6 0.07 0.07 -0.04 0.05 -0.04 0.01 -0.03 -0.03 0.02 21 6 0.06 0.03 -0.12 -0.01 0.01 0.02 -0.03 0.00 0.08 22 6 -0.02 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 23 6 0.02 0.02 -0.02 -0.02 -0.02 0.01 0.04 0.07 -0.03 24 6 -0.05 -0.04 0.07 0.06 0.06 -0.07 -0.16 -0.17 0.19 25 6 0.03 0.03 -0.05 -0.02 -0.01 0.04 0.04 0.01 -0.08 26 6 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.02 0.01 27 6 -0.01 -0.05 -0.02 0.00 0.03 0.02 -0.00 -0.08 -0.05 28 6 0.01 0.03 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 29 6 -0.02 0.01 0.05 0.01 -0.01 -0.04 -0.03 0.03 0.10 30 6 0.00 -0.03 -0.03 -0.00 0.02 0.03 0.01 -0.05 -0.07 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.06 -0.08 0.23 -0.02 -0.02 0.13 -0.00 0.01 0.06 33 1 -0.00 0.00 0.01 -0.05 -0.06 0.19 -0.02 -0.03 0.19 34 1 0.04 0.03 0.01 -0.24 0.07 -0.09 -0.02 -0.02 -0.00 35 1 -0.01 0.04 -0.03 -0.10 -0.02 0.04 -0.00 -0.02 0.02 36 1 -0.09 -0.09 0.34 -0.04 0.05 -0.01 0.04 0.10 -0.23 37 1 0.01 0.07 0.05 -0.01 -0.07 -0.04 0.03 0.17 0.11 38 1 -0.04 -0.01 0.11 0.03 0.00 -0.07 -0.04 0.01 0.11 39 1 -0.01 0.14 0.13 0.01 -0.12 -0.11 -0.01 0.30 0.25 40 1 0.04 0.03 -0.08 -0.03 -0.03 0.06 0.09 0.08 -0.17 41 1 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.02 0.08 0.03 42 1 -0.02 0.01 0.07 -0.07 0.01 0.04 0.10 -0.02 -0.17 43 1 -0.09 -0.00 0.18 -0.45 0.00 0.68 -0.07 0.05 0.19 94 95 96 A A A Frequencies -- 1390.5255 1397.5332 1437.7477 Red. masses -- 3.9090 2.5665 4.1985 Frc consts -- 4.4533 2.9534 5.1134 IR Inten -- 26.2518 16.2002 13.4178 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 -0.05 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 3 9 0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 0.01 0.05 0.02 0.01 0.03 0.01 0.00 0.00 -0.00 5 1 0.07 0.19 -0.03 0.05 0.14 -0.02 -0.02 -0.04 0.01 6 7 -0.03 -0.07 -0.05 0.05 0.11 0.09 0.04 0.10 0.17 7 7 -0.02 -0.05 -0.05 0.03 0.07 0.07 0.03 0.03 -0.21 8 7 0.02 0.07 0.04 -0.06 -0.09 -0.09 0.05 0.09 -0.01 9 7 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.01 0.01 0.03 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 0.06 0.00 -0.04 -0.07 -0.01 -0.07 -0.09 0.25 12 6 0.01 0.03 0.06 -0.03 -0.06 -0.08 -0.06 -0.16 -0.24 13 6 0.02 0.00 -0.01 0.13 0.05 -0.06 -0.07 -0.02 0.04 14 6 -0.10 -0.14 -0.02 -0.06 -0.08 -0.00 -0.03 0.02 0.02 15 6 0.14 0.06 0.02 0.07 0.06 -0.00 0.01 -0.01 0.01 16 6 -0.08 -0.11 -0.02 -0.04 -0.04 -0.01 -0.00 -0.01 -0.00 17 6 0.09 0.28 0.02 0.01 0.06 -0.00 0.01 0.02 -0.00 18 6 0.07 -0.10 -0.02 0.02 -0.02 -0.01 -0.01 -0.02 -0.00 19 6 -0.07 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 20 6 -0.13 -0.00 0.03 -0.04 -0.02 0.02 0.00 -0.01 0.01 21 6 0.02 0.02 -0.04 -0.01 0.01 0.03 0.03 0.00 -0.06 22 6 0.00 -0.02 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.01 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.04 0.05 -0.05 -0.03 -0.03 0.03 0.01 0.01 -0.00 25 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 27 6 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.01 30 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.05 -0.07 0.17 0.03 0.04 -0.14 0.15 0.25 -0.12 33 1 0.01 0.02 0.11 -0.02 -0.05 -0.21 -0.18 -0.29 0.40 34 1 0.44 -0.21 0.20 0.07 -0.06 0.04 0.04 -0.01 0.02 35 1 0.19 0.00 -0.01 0.03 -0.02 0.01 0.04 0.03 0.01 36 1 -0.22 0.08 0.20 -0.02 0.08 -0.11 -0.07 -0.01 0.12 37 1 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.00 -0.00 0.01 38 1 0.01 -0.00 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.02 39 1 0.00 -0.07 -0.06 -0.00 0.05 0.04 -0.00 -0.01 -0.00 40 1 -0.02 -0.02 0.04 0.02 0.01 -0.03 -0.01 -0.01 0.02 41 1 -0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 42 1 0.25 0.01 -0.36 -0.37 0.08 0.51 0.36 -0.14 -0.06 43 1 -0.11 0.00 0.18 -0.41 -0.17 0.37 0.32 0.26 -0.03 97 98 99 A A A Frequencies -- 1466.6563 1483.4830 1491.5094 Red. masses -- 3.3566 1.4215 2.8730 Frc consts -- 4.2540 1.8432 3.7657 IR Inten -- 15.6360 70.3220 91.5616 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 3 9 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 0.00 -0.01 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 5 1 0.02 0.05 -0.01 -0.02 -0.03 0.00 0.05 0.14 -0.02 6 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.00 0.01 8 7 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.00 9 7 -0.03 -0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 10 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.01 -0.01 12 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.01 -0.00 13 6 -0.01 -0.00 0.01 -0.04 -0.01 -0.07 -0.05 -0.01 -0.04 14 6 0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 15 6 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.05 -0.02 17 6 0.00 -0.00 0.00 0.01 0.05 -0.00 -0.03 -0.10 0.01 18 6 0.00 0.00 0.00 -0.08 -0.06 -0.01 0.23 0.14 0.02 19 6 -0.00 -0.00 0.00 0.02 0.06 -0.01 -0.06 -0.14 0.02 20 6 -0.00 0.00 -0.00 0.06 -0.05 0.02 -0.19 0.10 -0.02 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 22 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 23 6 -0.01 0.02 0.04 -0.00 -0.00 -0.00 0.00 0.01 0.00 24 6 0.06 0.04 -0.11 0.00 0.00 0.00 -0.00 -0.01 -0.00 25 6 -0.06 -0.11 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.05 0.09 0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.06 -0.02 -0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.05 -0.14 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.03 0.09 0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 -0.03 -0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 33 1 -0.00 -0.00 0.01 0.02 0.03 -0.04 0.02 0.01 -0.02 34 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.05 -0.02 35 1 -0.00 -0.00 -0.00 0.10 0.14 0.07 -0.22 -0.33 -0.18 36 1 -0.01 -0.01 0.02 0.00 -0.01 -0.00 0.01 0.01 -0.01 37 1 0.01 -0.08 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.01 38 1 0.21 0.18 -0.43 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.06 0.35 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.21 0.18 -0.40 0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 0.06 0.35 0.12 0.00 0.00 0.00 -0.00 -0.01 -0.01 42 1 0.02 -0.00 -0.02 0.37 -0.31 0.51 0.39 -0.26 0.33 43 1 0.01 0.00 -0.01 0.31 0.49 0.30 0.23 0.40 0.27 100 101 102 A A A Frequencies -- 1521.3840 1530.0205 1548.1143 Red. masses -- 4.2200 3.9887 3.1402 Frc consts -- 5.7550 5.5015 4.4342 IR Inten -- 16.1338 43.0612 18.6304 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 0.02 0.00 -0.04 -0.02 -0.00 0.05 -0.02 -0.00 0.04 5 1 -0.16 -0.40 0.07 0.24 0.54 -0.09 0.19 0.43 -0.07 6 7 -0.02 -0.05 -0.07 -0.02 -0.04 -0.05 -0.00 -0.01 -0.01 7 7 0.03 0.05 -0.09 0.03 0.03 -0.10 0.01 0.00 -0.03 8 7 -0.07 -0.13 0.23 -0.07 -0.11 0.20 -0.02 -0.02 0.05 9 7 -0.03 0.04 0.10 0.03 -0.04 -0.11 0.01 -0.02 -0.05 10 7 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.02 -0.03 0.07 -0.02 -0.03 0.09 -0.01 -0.01 0.03 12 6 0.07 0.13 -0.07 0.06 0.11 -0.09 0.01 0.02 -0.02 13 6 0.10 0.04 -0.12 -0.00 0.04 -0.04 -0.03 0.02 0.01 14 6 -0.13 0.08 0.13 0.07 -0.08 -0.13 0.09 -0.08 -0.13 15 6 0.05 -0.06 0.04 -0.03 0.04 -0.03 -0.03 0.04 -0.02 16 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.04 0.02 0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.02 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.02 0.03 -0.01 0.02 -0.02 0.01 0.01 -0.02 0.00 21 6 0.04 -0.01 -0.10 -0.02 0.02 0.07 -0.05 0.00 0.12 22 6 0.03 -0.05 -0.12 -0.05 0.04 0.15 0.01 0.03 0.00 23 6 -0.01 -0.06 -0.03 0.02 0.10 0.05 -0.02 -0.12 -0.07 24 6 0.01 0.07 0.04 -0.02 -0.12 -0.07 0.02 0.13 0.08 25 6 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.02 0.03 0.08 26 6 0.01 0.01 -0.03 -0.03 -0.03 0.05 0.04 0.04 -0.08 27 6 -0.00 -0.03 -0.01 0.01 0.05 0.02 -0.01 -0.08 -0.04 28 6 -0.01 0.01 0.04 0.02 -0.01 -0.07 -0.05 0.01 0.13 29 6 0.01 0.02 -0.01 -0.03 -0.05 0.03 0.05 0.07 -0.08 30 6 0.00 -0.04 -0.03 0.00 0.08 0.06 -0.01 -0.12 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 0.10 0.16 -0.14 0.09 0.16 -0.11 0.02 0.04 -0.02 33 1 0.04 0.12 0.18 0.03 0.09 0.19 0.01 0.02 0.05 34 1 0.04 -0.01 0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 35 1 -0.03 -0.05 -0.04 0.02 0.04 0.03 0.01 0.02 0.02 36 1 -0.08 -0.01 0.07 0.05 0.02 -0.02 0.10 0.02 -0.13 37 1 -0.03 0.02 0.09 0.06 -0.03 -0.15 -0.06 0.02 0.16 38 1 -0.04 0.00 0.09 0.07 -0.01 -0.18 -0.11 0.01 0.28 39 1 -0.01 0.09 0.09 0.02 -0.16 -0.16 -0.02 0.25 0.24 40 1 -0.03 0.02 0.09 0.07 -0.03 -0.19 -0.12 0.03 0.33 41 1 -0.00 0.11 0.09 0.01 -0.20 -0.17 -0.02 0.30 0.28 42 1 -0.34 0.07 0.36 -0.00 0.01 0.08 0.10 -0.02 -0.06 43 1 -0.02 -0.15 -0.26 -0.01 -0.09 -0.23 -0.02 -0.01 -0.04 103 104 105 A A A Frequencies -- 1596.4671 1601.0063 1608.7016 Red. masses -- 5.7021 4.8436 7.0471 Frc consts -- 8.5626 7.3149 10.7451 IR Inten -- 83.9863 89.3356 11.7093 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 0.01 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.11 -0.27 0.05 0.01 0.03 0.00 -0.05 -0.12 0.02 6 7 0.00 0.00 -0.00 0.02 0.00 -0.21 0.00 0.00 0.00 7 7 -0.00 0.00 0.01 0.05 0.08 -0.15 -0.00 0.00 0.00 8 7 0.01 0.01 -0.02 0.00 -0.01 -0.16 0.00 0.00 -0.01 9 7 0.04 -0.09 -0.18 -0.00 0.00 0.00 0.05 -0.10 -0.21 10 7 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.00 -0.00 -0.00 -0.10 -0.15 0.28 0.00 0.00 -0.00 12 6 -0.00 -0.01 0.01 -0.02 0.01 0.34 -0.00 -0.00 0.00 13 6 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.08 0.07 0.10 -0.00 -0.00 0.00 -0.04 0.03 0.04 15 6 0.02 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 16 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.10 0.02 -0.19 0.00 -0.00 0.00 0.06 0.01 -0.10 22 6 -0.13 0.06 0.36 0.00 -0.00 -0.01 -0.08 0.08 0.27 23 6 0.02 0.08 0.05 -0.00 -0.00 -0.00 -0.04 -0.24 -0.15 24 6 0.03 -0.11 -0.17 -0.00 0.00 0.00 0.02 0.31 0.26 25 6 -0.04 0.09 0.16 0.00 -0.00 -0.00 0.07 -0.02 -0.20 26 6 0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.06 -0.07 0.11 27 6 0.00 -0.08 -0.06 -0.00 0.00 0.00 0.02 0.17 0.06 28 6 -0.04 0.02 0.13 0.00 -0.00 -0.00 -0.02 -0.16 -0.06 29 6 0.06 0.04 -0.13 -0.00 -0.00 0.00 -0.01 0.04 0.06 30 6 -0.02 -0.08 -0.01 0.00 0.00 -0.00 0.00 -0.02 -0.02 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 32 1 -0.00 -0.00 -0.00 0.24 0.40 -0.34 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.02 0.12 0.17 -0.51 -0.00 -0.00 -0.00 34 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 35 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 36 1 -0.15 -0.03 0.29 -0.00 0.00 -0.00 -0.08 -0.01 0.17 37 1 0.05 -0.07 -0.21 -0.00 0.00 0.00 -0.12 0.02 0.30 38 1 -0.09 0.01 0.25 0.00 -0.00 -0.00 0.12 -0.02 -0.38 39 1 -0.01 0.21 0.18 0.00 -0.00 -0.00 0.04 -0.19 -0.24 40 1 -0.12 -0.01 0.31 0.00 0.00 -0.01 0.08 0.07 -0.15 41 1 -0.03 0.17 0.21 0.00 -0.00 -0.00 0.01 -0.07 -0.07 42 1 -0.06 0.01 0.05 0.03 -0.02 0.12 -0.02 0.00 0.02 43 1 0.04 0.01 -0.01 -0.00 0.05 0.11 0.02 0.00 -0.01 106 107 108 A A A Frequencies -- 1652.7978 1687.7016 1702.0799 Red. masses -- 7.8005 8.6326 6.2740 Frc consts -- 12.5549 14.4872 10.7091 IR Inten -- 1.4043 110.4745 51.2557 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 -0.08 -0.02 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 1 0.01 0.02 -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 -0.00 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 -0.01 0.06 0.08 -0.00 0.00 0.00 -0.00 0.01 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.01 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.42 0.27 -0.17 -0.01 0.00 -0.00 17 6 0.00 0.00 -0.00 0.49 -0.27 0.16 0.01 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.18 0.07 -0.02 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.12 -0.11 0.03 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.11 0.00 -0.00 -0.00 0.01 -0.01 -0.03 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.05 -0.16 -0.05 0.00 0.00 -0.00 -0.01 0.02 0.05 25 6 0.14 0.37 -0.09 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.10 -0.17 0.14 0.00 -0.00 -0.01 -0.10 0.04 0.30 27 6 0.05 0.24 0.04 -0.00 0.00 0.01 0.04 -0.18 -0.24 28 6 -0.13 -0.32 0.10 0.00 -0.00 -0.00 -0.05 0.07 0.18 29 6 0.11 0.15 -0.16 -0.00 0.00 0.01 0.10 -0.04 -0.29 30 6 -0.06 -0.25 -0.03 0.00 -0.00 -0.01 -0.04 0.18 0.25 31 6 0.01 0.02 -0.01 -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 0.38 0.20 0.20 0.01 0.00 0.01 35 1 0.00 0.00 0.00 0.17 0.23 -0.01 0.00 0.01 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.05 0.01 0.00 -0.02 37 1 0.05 0.05 -0.05 0.00 0.00 0.00 -0.00 0.01 0.03 38 1 0.06 -0.14 -0.25 -0.00 -0.00 0.01 0.15 0.12 -0.32 39 1 0.08 -0.12 -0.28 -0.00 -0.01 -0.00 0.03 0.32 0.14 40 1 -0.07 0.12 0.27 0.00 0.00 -0.01 -0.15 -0.12 0.30 41 1 -0.08 0.09 0.28 0.00 0.01 0.00 -0.04 -0.32 -0.14 42 1 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1842.9629 2423.8287 3107.3598 Red. masses -- 10.8656 12.6851 1.0678 Frc consts -- 21.7439 43.9086 6.0745 IR Inten -- 62.5422 53.2225 10.2920 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.02 -0.02 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 7 0.00 -0.00 -0.00 0.14 -0.22 -0.52 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 0.06 -0.03 0.04 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.04 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.14 0.08 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.16 -0.10 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.36 -0.09 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.67 -0.16 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.38 0.26 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -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 0.01 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.03 -0.04 -0.10 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 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.19 0.31 0.72 0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.15 0.05 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 -0.13 0.20 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.01 -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 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.10 -0.31 -0.08 43 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.56 0.66 -0.38 112 113 114 A A A Frequencies -- 3196.2827 3206.3482 3212.5532 Red. masses -- 1.0913 1.0986 1.0905 Frc consts -- 6.5689 6.6546 6.6309 IR Inten -- 10.6974 1.4634 1.5977 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 1 -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 7 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 -0.01 -0.08 -0.01 -0.00 -0.03 -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 -0.07 0.05 0.03 -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 0.02 0.02 0.01 -0.05 -0.06 -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 -0.00 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 0.74 -0.59 -0.32 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.21 -0.26 -0.13 0.53 0.68 0.34 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.29 0.81 0.21 0.11 0.31 0.08 43 1 0.00 -0.00 0.00 -0.18 0.20 -0.12 -0.07 0.07 -0.04 115 116 117 A A A Frequencies -- 3227.2135 3239.2351 3245.9378 Red. masses -- 1.0886 1.0906 1.0960 Frc consts -- 6.6801 6.7422 6.8037 IR Inten -- 5.9283 1.2627 2.6553 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 1 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 7 -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 -0.00 -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 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 27 6 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.03 0.04 -0.06 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 -0.02 -0.08 -0.02 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 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 -0.02 -0.03 0.02 0.00 0.00 -0.00 0.01 0.02 -0.01 38 1 0.17 0.87 0.17 -0.01 -0.05 -0.01 -0.08 -0.41 -0.08 39 1 -0.18 -0.25 0.30 0.01 0.02 -0.02 -0.39 -0.51 0.63 40 1 0.01 0.05 0.01 0.18 0.89 0.19 -0.00 -0.01 -0.00 41 1 -0.01 -0.01 0.01 -0.16 -0.21 0.25 -0.03 -0.03 0.04 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 0.00 118 119 120 A A A Frequencies -- 3257.6062 3269.6900 3302.4107 Red. masses -- 1.0948 1.0915 1.0951 Frc consts -- 6.8452 6.8754 7.0366 IR Inten -- 0.4641 7.8579 3.6500 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 1 -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 7 -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 -0.02 -0.09 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 -0.00 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 -0.05 -0.07 0.04 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 0.01 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.04 0.05 -0.06 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 0.21 0.97 -0.09 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 0.54 0.72 -0.43 38 1 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.01 39 1 0.02 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.35 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.40 -0.53 0.65 -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 0.00 121 122 123 A A A Frequencies -- 3303.4576 3308.8207 3625.8221 Red. masses -- 1.0973 1.1016 1.0667 Frc consts -- 7.0550 7.1059 8.2624 IR Inten -- 1.4301 2.1992 622.1874 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 5 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 0.30 0.93 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 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.02 -0.05 -0.06 0.01 0.02 0.02 -0.00 -0.00 -0.00 12 6 -0.01 -0.03 -0.01 -0.04 -0.08 -0.02 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -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 0.27 0.60 0.67 -0.09 -0.21 -0.24 0.00 0.00 0.00 33 1 0.14 0.29 0.07 0.39 0.83 0.20 -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 0.00 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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5554.22127******************** X -0.33181 -0.59753 0.72997 Y 0.04987 0.76162 0.64610 Z 0.94203 -0.25078 0.22292 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01559 0.00306 0.00296 Rotational constants (GHZ): 0.32493 0.06373 0.06171 Zero-point vibrational energy 812362.3 (Joules/Mol) 194.15924 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.47 29.67 40.82 55.18 74.73 (Kelvin) 80.95 82.06 131.70 142.52 151.58 187.45 212.15 228.41 252.17 275.82 304.74 328.86 370.74 378.63 415.95 437.96 449.85 460.52 506.23 557.11 578.53 590.61 619.61 655.59 667.16 685.89 749.34 772.46 780.84 817.59 821.53 824.60 835.39 881.30 895.12 928.27 939.74 950.37 962.24 1001.18 1008.46 1011.92 1042.82 1071.30 1080.12 1132.80 1141.86 1152.82 1175.51 1237.42 1244.94 1266.53 1273.91 1281.10 1282.70 1335.98 1338.46 1358.98 1373.25 1417.95 1419.88 1440.69 1458.56 1464.53 1496.80 1501.82 1533.11 1579.17 1621.02 1648.29 1715.21 1719.91 1737.36 1751.11 1772.35 1781.87 1791.47 1818.46 1822.28 1853.17 1902.82 1919.61 1921.84 1939.31 1950.61 1964.67 1979.71 1995.08 2000.66 2010.74 2068.60 2110.19 2134.40 2145.95 2188.93 2201.36 2227.39 2296.96 2303.49 2314.56 2378.01 2428.23 2448.91 2651.61 3487.35 4470.80 4598.74 4613.22 4622.15 4643.24 4660.54 4670.18 4686.97 4704.35 4751.43 4752.94 4760.66 5216.75 Zero-point correction= 0.309412 (Hartree/Particle) Thermal correction to Energy= 0.333831 Thermal correction to Enthalpy= 0.334775 Thermal correction to Gibbs Free Energy= 0.251706 Sum of electronic and zero-point Energies= -1753.897552 Sum of electronic and thermal Energies= -1753.873133 Sum of electronic and thermal Enthalpies= -1753.872189 Sum of electronic and thermal Free Energies= -1753.955258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.482 93.630 174.833 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.773 Vibrational 207.704 87.668 94.056 Vibration 1 0.593 1.987 7.626 Vibration 2 0.593 1.986 6.574 Vibration 3 0.593 1.984 5.940 Vibration 4 0.594 1.982 5.342 Vibration 5 0.596 1.977 4.742 Vibration 6 0.596 1.975 4.584 Vibration 7 0.596 1.975 4.557 Vibration 8 0.602 1.955 3.627 Vibration 9 0.604 1.950 3.473 Vibration 10 0.605 1.945 3.353 Vibration 11 0.612 1.923 2.942 Vibration 12 0.617 1.905 2.705 Vibration 13 0.621 1.893 2.565 Vibration 14 0.627 1.873 2.378 Vibration 15 0.634 1.851 2.211 Vibration 16 0.643 1.823 2.028 Vibration 17 0.651 1.797 1.890 Vibration 18 0.667 1.750 1.677 Vibration 19 0.670 1.740 1.641 Vibration 20 0.686 1.694 1.479 Vibration 21 0.695 1.665 1.393 Vibration 22 0.701 1.650 1.348 Vibration 23 0.706 1.635 1.310 Vibration 24 0.728 1.571 1.158 Vibration 25 0.756 1.497 1.011 Vibration 26 0.768 1.466 0.955 Vibration 27 0.775 1.447 0.925 Vibration 28 0.792 1.403 0.857 Vibration 29 0.814 1.348 0.779 Vibration 30 0.821 1.331 0.755 Vibration 31 0.833 1.302 0.719 Vibration 32 0.876 1.204 0.608 Vibration 33 0.892 1.168 0.572 Vibration 34 0.898 1.156 0.559 Vibration 35 0.924 1.100 0.508 Vibration 36 0.927 1.094 0.502 Vibration 37 0.929 1.089 0.498 Vibration 38 0.937 1.073 0.484 Vibration 39 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.167238-115 -115.776664 -266.585622 Total V=0 0.349183D+27 26.543053 61.117638 Vib (Bot) 0.202822-131 -131.692885 -303.234075 Vib (Bot) 1 0.170686D+02 1.232198 2.837241 Vib (Bot) 2 0.100455D+02 1.001973 2.307129 Vib (Bot) 3 0.729805D+01 0.863207 1.987607 Vib (Bot) 4 0.539508D+01 0.731998 1.685487 Vib (Bot) 5 0.397949D+01 0.599827 1.381152 Vib (Bot) 6 0.367186D+01 0.564886 1.300699 Vib (Bot) 7 0.362190D+01 0.558936 1.286999 Vib (Bot) 8 0.224554D+01 0.351322 0.808948 Vib (Bot) 9 0.207226D+01 0.316443 0.728638 Vib (Bot) 10 0.194595D+01 0.289132 0.665750 Vib (Bot) 11 0.156465D+01 0.194417 0.447662 Vib (Bot) 12 0.137615D+01 0.138667 0.319292 Vib (Bot) 13 0.127396D+01 0.105155 0.242128 Vib (Bot) 14 0.114782D+01 0.059873 0.137863 Vib (Bot) 15 0.104337D+01 0.018439 0.042457 Vib (Bot) 16 0.937034D+00 -0.028245 -0.065036 Vib (Bot) 17 0.862248D+00 -0.064368 -0.148213 Vib (Bot) 18 0.754631D+00 -0.122265 -0.281526 Vib (Bot) 19 0.736915D+00 -0.132583 -0.305283 Vib (Bot) 20 0.661808D+00 -0.179268 -0.412779 Vib (Bot) 21 0.623207D+00 -0.205367 -0.472876 Vib (Bot) 22 0.603848D+00 -0.219073 -0.504433 Vib (Bot) 23 0.587281D+00 -0.231154 -0.532251 Vib (Bot) 24 0.523740D+00 -0.280885 -0.646761 Vib (Bot) 25 0.464575D+00 -0.332944 -0.766632 Vib (Bot) 26 0.442586D+00 -0.354002 -0.815120 Vib (Bot) 27 0.430838D+00 -0.365686 -0.842023 Vib (Bot) 28 0.404390D+00 -0.393199 -0.905375 Vib (Bot) 29 0.374619D+00 -0.426410 -0.981846 Vib (Bot) 30 0.365685D+00 -0.436893 -1.005983 Vib (Bot) 31 0.351816D+00 -0.453685 -1.044648 Vib (Bot) 32 0.309690D+00 -0.509073 -1.172184 Vib (Bot) 33 0.295968D+00 -0.528756 -1.217505 Vib (Bot) 34 0.291184D+00 -0.535832 -1.233799 Vib (Bot) 35 0.271305D+00 -0.566543 -1.304513 Vib (Bot) 36 0.269278D+00 -0.569799 -1.312011 Vib (Bot) 37 0.267708D+00 -0.572339 -1.317860 Vib (Bot) 38 0.262279D+00 -0.581237 -1.338348 Vib (Bot) 39 0.240626D+00 -0.618657 -1.424510 Vib (V=0) 0.423479D+11 10.626832 24.469185 Vib (V=0) 1 0.175759D+02 1.244918 2.866530 Vib (V=0) 2 0.105580D+02 1.023581 2.356881 Vib (V=0) 3 0.781516D+01 0.892938 2.056065 Vib (V=0) 4 0.591820D+01 0.772190 1.778032 Vib (V=0) 5 0.451077D+01 0.654251 1.506469 Vib (V=0) 6 0.420575D+01 0.623843 1.436452 Vib (V=0) 7 0.415625D+01 0.618702 1.424613 Vib (V=0) 8 0.280054D+01 0.447241 1.029811 Vib (V=0) 9 0.263172D+01 0.420240 0.967639 Vib (V=0) 10 0.250916D+01 0.399528 0.919947 Vib (V=0) 11 0.214260D+01 0.330941 0.762019 Vib (V=0) 12 0.196417D+01 0.293179 0.675070 Vib (V=0) 13 0.186856D+01 0.271508 0.625170 Vib (V=0) 14 0.175199D+01 0.243532 0.560754 Vib (V=0) 15 0.165699D+01 0.219320 0.505002 Vib (V=0) 16 0.156209D+01 0.193706 0.446024 Vib (V=0) 17 0.149673D+01 0.175144 0.403283 Vib (V=0) 18 0.140524D+01 0.147752 0.340212 Vib (V=0) 19 0.139053D+01 0.143180 0.329685 Vib (V=0) 20 0.132945D+01 0.123673 0.284767 Vib (V=0) 21 0.129899D+01 0.113606 0.261588 Vib (V=0) 22 0.128398D+01 0.108560 0.249968 Vib (V=0) 23 0.127130D+01 0.104247 0.240038 Vib (V=0) 24 0.122409D+01 0.087813 0.202196 Vib (V=0) 25 0.118252D+01 0.072808 0.167645 Vib (V=0) 26 0.116774D+01 0.067348 0.155074 Vib (V=0) 27 0.116002D+01 0.064464 0.148434 Vib (V=0) 28 0.114306D+01 0.058071 0.133712 Vib (V=0) 29 0.112477D+01 0.051064 0.117580 Vib (V=0) 30 0.111946D+01 0.049007 0.112843 Vib (V=0) 31 0.111137D+01 0.045859 0.105594 Vib (V=0) 32 0.108814D+01 0.036684 0.084469 Vib (V=0) 33 0.108103D+01 0.033838 0.077915 Vib (V=0) 34 0.107861D+01 0.032864 0.075672 Vib (V=0) 35 0.106886D+01 0.028922 0.066596 Vib (V=0) 36 0.106790D+01 0.028531 0.065694 Vib (V=0) 37 0.106716D+01 0.028228 0.064998 Vib (V=0) 38 0.106461D+01 0.027193 0.062613 Vib (V=0) 39 0.105489D+01 0.023206 0.053435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.242783D+08 7.385219 17.005095 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002327 -0.000000504 0.000000643 2 9 -0.000000683 -0.000003991 0.000000440 3 9 -0.000002984 0.000000470 -0.000000622 4 8 0.000001532 0.000000328 0.000000325 5 1 0.000001648 0.000000333 0.000000662 6 7 -0.000000576 0.000001501 0.000000096 7 7 0.000001055 0.000000809 0.000000017 8 7 0.000000007 0.000001714 -0.000000411 9 7 0.000000447 -0.000000104 -0.000000188 10 7 -0.000000167 -0.000000244 -0.000000632 11 6 0.000000191 0.000000663 -0.000000001 12 6 -0.000001273 0.000000909 -0.000001259 13 6 -0.000000260 0.000001528 -0.000000691 14 6 0.000000254 0.000000453 0.000000335 15 6 -0.000000847 -0.000000213 -0.000000506 16 6 -0.000000194 -0.000001862 0.000000201 17 6 -0.000001377 -0.000002609 -0.000000005 18 6 -0.000001585 -0.000002578 -0.000000478 19 6 -0.000003682 -0.000001171 -0.000000897 20 6 -0.000001135 -0.000000457 -0.000000674 21 6 -0.000000087 0.000000768 -0.000000076 22 6 0.000000394 0.000000509 0.000000695 23 6 0.000002428 0.000000026 0.000000778 24 6 0.000001049 -0.000000272 0.000000009 25 6 0.000000722 -0.000000538 0.000000525 26 6 0.000001816 -0.000000162 0.000000204 27 6 0.000001318 -0.000000549 0.000000390 28 6 0.000000352 0.000000300 0.000000253 29 6 -0.000000474 -0.000000021 -0.000000761 30 6 -0.000000490 0.000001016 0.000000329 31 6 -0.000000349 0.000000747 0.000000343 32 1 0.000001051 0.000000357 0.000000514 33 1 -0.000001743 0.000002217 -0.000001053 34 1 0.000000586 -0.000002044 0.000000567 35 1 -0.000003268 -0.000002751 -0.000000287 36 1 -0.000000866 0.000001130 -0.000000502 37 1 0.000002843 -0.000001162 0.000001244 38 1 0.000002724 -0.000000518 0.000000946 39 1 0.000002111 -0.000000539 0.000000853 40 1 -0.000001639 0.000000677 -0.000000603 41 1 -0.000001210 0.000000322 -0.000000268 42 1 -0.000000856 0.000003024 -0.000000421 43 1 0.000000890 0.000002486 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003991 RMS 0.000001235 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 0.00007 0.00027 0.00047 0.00074 Eigenvalues --- 0.00096 0.00136 0.00222 0.00281 0.00402 Eigenvalues --- 0.00682 0.00796 0.00801 0.00998 0.01119 Eigenvalues --- 0.01262 0.01387 0.01468 0.01499 0.01649 Eigenvalues --- 0.01774 0.01937 0.02096 0.02392 0.02626 Eigenvalues --- 0.02920 0.03123 0.03326 0.03557 0.03943 Eigenvalues --- 0.04457 0.04918 0.05144 0.05314 0.05614 Eigenvalues --- 0.05770 0.05880 0.05983 0.06379 0.06644 Eigenvalues --- 0.06874 0.07293 0.07869 0.08095 0.08406 Eigenvalues --- 0.08864 0.09328 0.09479 0.09740 0.10914 Eigenvalues --- 0.11104 0.11466 0.12033 0.12521 0.13000 Eigenvalues --- 0.13571 0.14010 0.14823 0.16061 0.16280 Eigenvalues --- 0.16940 0.18109 0.18550 0.19700 0.20048 Eigenvalues --- 0.20518 0.21710 0.22100 0.22487 0.23315 Eigenvalues --- 0.24770 0.25496 0.26075 0.26575 0.26802 Eigenvalues --- 0.28431 0.30594 0.30800 0.31119 0.33304 Eigenvalues --- 0.36063 0.39065 0.41356 0.44576 0.46733 Eigenvalues --- 0.47502 0.52635 0.55939 0.60572 0.62695 Eigenvalues --- 0.63636 0.69708 0.70318 0.75072 0.78154 Eigenvalues --- 0.78640 0.78849 0.80017 0.81260 0.82555 Eigenvalues --- 0.88371 0.89735 0.93159 0.94538 0.98520 Eigenvalues --- 0.99977 1.00291 1.00988 1.01502 1.07434 Eigenvalues --- 1.08141 1.08346 1.14689 1.17183 1.19994 Eigenvalues --- 1.27179 1.29169 1.32093 1.33840 1.35169 Eigenvalues --- 1.36020 1.57945 2.83788 Angle between quadratic step and forces= 82.61 degrees. Linear search not attempted -- first point. B after Tr= -0.001631 0.001170 -0.000789 Rot= 1.000000 -0.000024 0.000007 0.000062 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.99108 0.00000 0.00000 -0.00223 -0.00279 2.98828 Y1 10.07257 -0.00000 0.00000 0.00104 0.00118 10.07375 Z1 13.71371 0.00000 0.00000 -0.00071 -0.00098 13.71273 X2 -2.13466 -0.00000 0.00000 0.00014 0.00029 -2.13437 Y2 15.09298 -0.00000 0.00000 0.00187 0.00296 15.09594 Z2 7.23528 0.00000 0.00000 -0.00192 -0.00201 7.23327 X3 7.32563 -0.00000 0.00000 0.00070 0.00123 7.32686 Y3 18.19318 0.00000 0.00000 -0.00007 -0.00016 18.19302 Z3 7.22402 -0.00000 0.00000 -0.00013 0.00006 7.22408 X4 5.85859 0.00000 0.00000 -0.00107 -0.00150 5.85709 Y4 10.67164 0.00000 0.00000 0.00034 0.00034 10.67198 Z4 9.25206 0.00000 0.00000 0.00002 -0.00018 9.25188 X5 6.22834 0.00000 0.00000 -0.00037 -0.00083 6.22751 Y5 10.18237 0.00000 0.00000 -0.00003 0.00001 10.18238 Z5 7.50869 0.00000 0.00000 0.00027 0.00006 7.50875 X6 9.99349 -0.00000 0.00000 0.00123 0.00130 9.99479 Y6 13.94280 0.00000 0.00000 -0.00169 -0.00185 13.94095 Z6 1.80516 0.00000 0.00000 0.00072 0.00073 1.80589 X7 8.40267 0.00000 0.00000 0.00085 0.00056 8.40322 Y7 11.28630 0.00000 0.00000 -0.00123 -0.00133 11.28497 Z7 4.72702 0.00000 0.00000 0.00093 0.00079 4.72781 X8 9.39096 0.00000 0.00000 0.00030 0.00025 9.39121 Y8 13.35430 0.00000 0.00000 -0.00084 -0.00112 13.35318 Z8 5.85077 -0.00000 0.00000 0.00070 0.00068 5.85146 X9 3.84892 0.00000 0.00000 -0.00081 -0.00088 3.84804 Y9 14.25880 -0.00000 0.00000 0.00045 0.00037 14.25917 Z9 16.01408 -0.00000 0.00000 -0.00013 -0.00018 16.01391 X10 -0.63476 -0.00000 0.00000 0.00157 0.00175 -0.63301 Y10 17.72219 -0.00000 0.00000 -0.00163 -0.00180 17.72039 Z10 29.24364 -0.00000 0.00000 0.00130 0.00136 29.24500 X11 8.80502 0.00000 0.00000 0.00139 0.00119 8.80620 Y11 11.73335 0.00000 0.00000 -0.00174 -0.00177 11.73158 Z11 2.30329 -0.00000 0.00000 0.00093 0.00082 2.30411 X12 10.32064 -0.00000 0.00000 0.00053 0.00069 10.32134 Y12 14.91536 0.00000 0.00000 -0.00112 -0.00143 14.91393 Z12 4.07540 -0.00000 0.00000 0.00057 0.00064 4.07604 X13 9.30236 -0.00000 0.00000 -0.00039 -0.00045 9.30191 Y13 13.60338 0.00000 0.00000 -0.00028 -0.00068 13.60271 Z13 8.58426 -0.00000 0.00000 0.00063 0.00062 8.58488 X14 6.64327 0.00000 0.00000 -0.00069 -0.00082 6.64246 Y14 13.14055 0.00000 0.00000 0.00021 0.00010 13.14064 Z14 9.54719 0.00000 0.00000 0.00004 -0.00002 9.54716 X15 4.54809 -0.00000 0.00000 -0.00028 -0.00015 4.54794 Y15 15.17110 -0.00000 0.00000 0.00056 0.00072 15.17183 Z15 9.28240 -0.00000 0.00000 -0.00050 -0.00050 9.28190 X16 1.97435 -0.00000 0.00000 -0.00031 -0.00029 1.97406 Y16 14.25649 -0.00000 0.00000 0.00104 0.00155 14.25804 Z16 8.62299 0.00000 0.00000 -0.00103 -0.00111 8.62189 X17 0.18874 -0.00000 0.00000 0.00018 0.00041 0.18915 Y17 15.88842 -0.00000 0.00000 0.00139 0.00216 15.89058 Z17 7.83804 -0.00000 0.00000 -0.00143 -0.00145 7.83659 X18 0.64407 -0.00000 0.00000 0.00065 0.00121 0.64529 Y18 18.59421 -0.00000 0.00000 0.00130 0.00200 18.59622 Z18 8.10088 -0.00000 0.00000 -0.00138 -0.00126 8.09962 X19 3.07977 -0.00000 0.00000 0.00080 0.00146 3.08123 Y19 19.26939 -0.00000 0.00000 0.00083 0.00124 19.27062 Z19 7.97057 -0.00000 0.00000 -0.00088 -0.00070 7.96988 X20 5.02551 -0.00000 0.00000 0.00044 0.00089 5.02641 Y20 17.71044 -0.00000 0.00000 0.00044 0.00059 17.71103 Z20 8.22429 -0.00000 0.00000 -0.00048 -0.00035 8.22394 X21 5.74430 -0.00000 0.00000 -0.00098 -0.00099 5.74331 Y21 14.36760 0.00000 0.00000 0.00048 0.00036 14.36796 Z21 11.88087 -0.00000 0.00000 -0.00021 -0.00022 11.88065 X22 4.26952 0.00000 0.00000 -0.00138 -0.00157 4.26795 Y22 13.10616 0.00000 0.00000 0.00067 0.00064 13.10680 Z22 13.88764 0.00000 0.00000 -0.00037 -0.00047 13.88716 X23 1.80608 0.00000 0.00000 -0.00169 -0.00224 1.80384 Y23 10.47260 0.00000 0.00000 0.00083 0.00097 10.47357 Z23 16.70417 0.00000 0.00000 -0.00047 -0.00073 16.70344 X24 2.45312 0.00000 0.00000 -0.00085 -0.00112 2.45200 Y24 12.79089 -0.00000 0.00000 0.00046 0.00048 12.79137 Z24 17.64688 0.00000 0.00000 -0.00016 -0.00030 17.64658 X25 1.78956 0.00000 0.00000 -0.00017 -0.00036 1.78921 Y25 13.81578 -0.00000 0.00000 0.00005 0.00002 13.81580 Z25 20.15196 0.00000 0.00000 0.00017 0.00007 20.15203 X26 0.65191 0.00000 0.00000 0.00533 0.00494 0.65685 Y26 12.30685 -0.00000 0.00000 -0.00175 -0.00173 12.30512 Z26 22.00381 0.00000 0.00000 0.00208 0.00189 22.00570 X27 0.02191 0.00000 0.00000 0.00573 0.00543 0.02734 Y27 13.30366 -0.00000 0.00000 -0.00217 -0.00218 13.30149 Z27 24.34162 0.00000 0.00000 0.00237 0.00223 24.34385 X28 0.53477 0.00000 0.00000 0.00070 0.00071 0.53548 Y28 15.84447 0.00000 0.00000 -0.00082 -0.00092 15.84355 Z28 24.86479 0.00000 0.00000 0.00072 0.00071 24.86550 X29 1.68178 -0.00000 0.00000 -0.00464 -0.00442 1.67735 Y29 17.36613 -0.00000 0.00000 0.00096 0.00081 17.36694 Z29 23.03380 -0.00000 0.00000 -0.00116 -0.00109 23.03271 X30 2.30265 -0.00000 0.00000 -0.00501 -0.00489 2.29776 Y30 16.35264 0.00000 0.00000 0.00137 0.00125 16.35389 Z30 20.69836 0.00000 0.00000 -0.00143 -0.00140 20.69696 X31 -0.11303 -0.00000 0.00000 0.00118 0.00128 -0.11175 Y31 16.88605 0.00000 0.00000 -0.00126 -0.00139 16.88466 Z31 27.29107 0.00000 0.00000 0.00104 0.00107 27.29213 X32 8.21833 0.00000 0.00000 0.00194 0.00159 8.21993 Y32 10.41664 0.00000 0.00000 -0.00215 -0.00204 10.41460 Z32 0.85832 0.00000 0.00000 0.00108 0.00090 0.85922 X33 11.17806 -0.00000 0.00000 0.00016 0.00054 11.17860 Y33 16.71207 0.00000 0.00000 -0.00089 -0.00133 16.71075 Z33 4.52653 -0.00000 0.00000 0.00036 0.00053 4.52705 X34 1.53992 0.00000 0.00000 -0.00073 -0.00095 1.53897 Y34 12.26525 -0.00000 0.00000 0.00112 0.00168 12.26693 Z34 8.80545 0.00000 0.00000 -0.00109 -0.00127 8.80418 X35 -0.88537 -0.00000 0.00000 0.00070 0.00140 -0.88397 Y35 19.78999 -0.00000 0.00000 0.00159 0.00244 19.79243 Z35 8.77788 -0.00000 0.00000 -0.00176 -0.00160 8.77628 X36 6.91598 -0.00000 0.00000 -0.00090 -0.00073 6.91526 Y36 15.86637 0.00000 0.00000 0.00032 0.00002 15.86638 Z36 12.64917 -0.00000 0.00000 -0.00003 0.00004 12.64922 X37 0.70341 0.00000 0.00000 -0.00229 -0.00303 0.70037 Y37 8.99979 -0.00000 0.00000 0.00119 0.00142 9.00121 Z37 17.58708 0.00000 0.00000 -0.00061 -0.00095 17.58612 X38 0.26971 0.00000 0.00000 0.00981 0.00917 0.27888 Y38 10.32752 -0.00000 0.00000 -0.00287 -0.00278 10.32474 Z38 21.62930 0.00000 0.00000 0.00341 0.00313 21.63242 X39 -0.85661 0.00000 0.00000 0.01014 0.00968 -0.84693 Y39 12.13131 -0.00000 0.00000 -0.00356 -0.00354 12.12778 Z39 25.77408 0.00000 0.00000 0.00393 0.00372 25.77780 X40 2.07611 -0.00000 0.00000 -0.00849 -0.00803 2.06808 Y40 19.33249 0.00000 0.00000 0.00199 0.00177 19.33426 Z40 23.45463 -0.00000 0.00000 -0.00239 -0.00221 23.45242 X41 3.19237 -0.00000 0.00000 -0.00906 -0.00877 3.18359 Y41 17.50916 0.00000 0.00000 0.00270 0.00254 17.51171 Z41 19.26168 -0.00000 0.00000 -0.00288 -0.00278 19.25890 X42 9.98888 -0.00000 0.00000 -0.00033 -0.00016 9.98872 Y42 15.47746 0.00000 0.00000 -0.00025 -0.00076 15.47671 Z42 9.07598 -0.00000 0.00000 0.00044 0.00053 9.07651 X43 10.52523 0.00000 0.00000 -0.00074 -0.00099 10.52424 Y43 12.16607 0.00000 0.00000 -0.00023 -0.00082 12.16525 Z43 9.42961 -0.00000 0.00000 0.00122 0.00115 9.43077 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009676 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-2.218091D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.194830D+01 0.495209D+01 0.165184D+02 x 0.944154D+00 0.239980D+01 0.800487D+01 y -0.130151D+01 -0.330810D+01 -0.110346D+02 z -0.110024D+01 -0.279653D+01 -0.932821D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.271430D+03 0.402218D+02 0.447528D+02 aniso 0.182946D+03 0.271099D+02 0.301638D+02 xx 0.199159D+03 0.295122D+02 0.328368D+02 yx 0.346921D+00 0.514084D-01 0.571995D-01 yy 0.251919D+03 0.373306D+02 0.415359D+02 zx -0.608611D+02 -0.901868D+01 -0.100346D+02 zy 0.209356D+02 0.310233D+01 0.345181D+01 zz 0.363213D+03 0.538226D+02 0.598857D+02 ---------------------------------------------------------------------- Dipole orientation: 16 11.27180572 1.34234374 -13.02357636 9 4.81457097 -5.51352542 -15.20279506 9 13.49096488 -9.69432247 -12.68294583 8 11.67075810 -2.65962492 -9.51458887 1 11.03894811 -3.55099557 -8.02405434 7 12.25304516 -10.82801910 -5.49061874 7 11.76732082 -6.64815733 -6.13696303 7 13.57971403 -7.58014461 -7.67410058 7 13.98176479 -0.29076436 -16.70341528 7 17.29865749 6.99887658 -28.66080037 6 11.02722371 -8.67005617 -4.87189897 6 13.83248038 -10.07432211 -7.26381599 6 14.88059996 -5.91383049 -9.42707732 6 12.99148517 -4.38959201 -10.95027651 6 11.50254220 -5.58445043 -13.17254028 6 8.80630832 -4.83869250 -13.43642470 6 7.24593376 -6.16013934 -14.94862935 6 8.32010853 -8.01286488 -16.68393560 6 10.46678281 -9.08645451 -15.88102867 6 11.92092041 -8.20518838 -14.03998200 6 13.61221767 -3.52174439 -13.52349178 6 13.07027953 -0.97438476 -14.52876183 6 11.79661021 3.29926473 -15.55382170 6 13.28301924 2.13802207 -17.32129730 6 14.14506373 3.21616670 -19.74216827 6 13.76338586 5.76720349 -20.33125496 6 14.56708555 6.74672864 -22.62265067 6 15.78216652 5.17393772 -24.36686921 6 16.18454157 2.62580163 -23.79353697 6 15.37077913 1.66166533 -21.49676543 6 16.62287444 6.18424061 -26.74675702 1 9.55594001 -8.57276281 -3.46061853 1 15.15155492 -11.23465081 -8.30330988 1 8.11352854 -3.20359001 -12.41979457 1 7.59568366 -8.09892629 -18.60622706 1 15.29045015 -4.32224002 -14.39077454 1 10.98258238 5.16996372 -15.60290635 1 12.84754823 7.01091819 -18.98274203 1 14.27204397 8.72339592 -23.07415573 1 17.13045055 1.41978601 -25.15366416 1 15.67002221 -0.30882864 -21.02687326 1 16.09010332 -7.06697986 -10.62399802 1 16.03223181 -4.57472125 -8.35170154 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.194830D+01 0.495209D+01 0.165184D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.194830D+01 0.495209D+01 0.165184D+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 0.271430D+03 0.402218D+02 0.447528D+02 aniso 0.182946D+03 0.271099D+02 0.301638D+02 xx 0.194130D+03 0.287671D+02 0.320077D+02 yx 0.122694D+02 0.181813D+01 0.202295D+01 yy 0.296258D+03 0.439009D+02 0.488464D+02 zx -0.466551D+02 -0.691357D+01 -0.769239D+01 zy -0.644720D+02 -0.955377D+01 -0.106300D+02 zz 0.323903D+03 0.479975D+02 0.534044D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\27-Jul-2023\0\\# m062x/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=161 9000)\\gaussian input\\0,1\S,1.582809,5.330174,7.256983\F,-1.129614,7. 986861,3.828743\F,3.876558,9.627415,3.822789\O,3.100234,5.64719,4.8959 77\H,3.295898,5.388278,3.973429\N,5.288327,7.37821,0.95525\N,4.4465,5. 972454,2.501431\N,4.969484,7.066791,3.096095\N,2.036761,7.545432,8.474 287\N,-0.335903,9.378177,15.475068\C,4.659414,6.209021,1.218848\C,5.46 1449,7.892868,2.15661\C,4.922597,7.198601,4.542593\C,3.515469,6.953677 ,5.052153\C,2.406744,8.028203,4.912032\C,1.04478,7.544209,4.563091\C,0 .099876,8.40779,4.147712\C,0.340828,9.839634,4.286803\C,1.629744,10.19 692,4.217846\C,2.659388,9.371963,4.352107\C,3.039754,7.603004,6.287088 \C,2.259331,6.93548,7.34902\C,0.955735,5.541859,8.839467\C,1.298137,6. 768649,9.338326\C,0.946997,7.310995,10.663958\C,0.344976,6.512504,11.6 43917\C,0.011595,7.039996,12.881033\C,0.282987,8.38453,13.157879\C,0.8 89959,9.189759,12.188961\C,1.218508,8.653444,10.953098\C,-0.059812,8.9 35714,14.44181\H,4.348955,5.512249,0.454203\H,5.915176,8.843649,2.3953 34\H,0.81489,6.490492,4.659641\H,-0.468519,10.47241,4.645056\H,3.65978 1,8.39612,6.693654\H,0.372226,4.762484,9.306681\H,0.142723,5.46509,11. 445731\H,-0.453296,6.419614,13.639054\H,1.098631,10.230311,12.411656\H 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