Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_IR.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76204.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= 76206. 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 9-Mar-2024 ****************************************** %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 -2.97166 7.89978 6.63114 F -2.05993 10.78153 2.89432 F 2.3083 9.61732 -0.08808 O 1.10034 8.4086 4.38727 N 1.14965 11.12238 5.07888 N 2.15147 10.82062 5.92832 N 2.79956 12.42762 4.47492 N -0.47656 7.36109 6.4844 N 3.71617 4.29242 12.07505 C 3.11411 11.6292 5.52923 C 1.55847 12.07441 4.2157 C -0.09045 10.38174 5.12064 C -0.0554 9.16697 4.15751 C -1.33228 8.29039 4.34741 C -1.29339 7.06246 3.42793 C -1.45744 7.84184 5.77999 C -2.20119 7.22706 8.01188 C -0.87526 7.01229 7.75969 C 2.94502 4.75703 11.34792 C 0.1107 6.44379 8.69677 C -0.14125 6.40317 10.07316 C 0.7825 5.84914 10.94488 C 1.98311 5.33245 10.44564 C 2.25024 5.37869 9.0739 C 1.31796 5.93167 8.20873 C 0.03108 9.67423 2.72296 C 1.14776 9.3922 1.93775 C 1.22757 9.90081 0.64993 C 0.23268 10.69341 0.09935 C -0.88565 10.98252 0.8746 C -0.96455 10.47133 2.15874 H 4.07658 11.6491 6.01915 H 0.92192 12.46841 3.4348 H 1.04798 8.05984 5.29268 H -2.20537 8.90238 4.10361 H -2.75856 7.00662 8.90971 H -1.0579 6.82673 10.47044 H 0.58861 5.82072 12.0112 H 3.18473 4.97951 8.69585 H 1.51427 5.96669 7.14335 H 1.9513 8.78951 2.34107 H 0.34108 11.07126 -0.91009 H -1.69658 11.59719 0.50177 H -0.92033 11.045 4.86769 H -0.20574 10.03861 6.1508 H -0.39399 6.47938 3.63417 H -2.17099 6.43322 3.5932 H -1.27807 7.37072 2.38004 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 -2.971661 7.899777 6.631143 2 9 0 -2.059933 10.781526 2.894321 3 9 0 2.308302 9.617316 -0.088077 4 8 0 1.100341 8.408598 4.387265 5 7 0 1.149646 11.122385 5.078878 6 7 0 2.151471 10.820616 5.928322 7 7 0 2.799558 12.427616 4.474923 8 7 0 -0.476560 7.361086 6.484403 9 7 0 3.716165 4.292418 12.075046 10 6 0 3.114108 11.629203 5.529228 11 6 0 1.558469 12.074407 4.215695 12 6 0 -0.090450 10.381743 5.120639 13 6 0 -0.055399 9.166971 4.157509 14 6 0 -1.332280 8.290386 4.347411 15 6 0 -1.293388 7.062461 3.427925 16 6 0 -1.457435 7.841842 5.779990 17 6 0 -2.201185 7.227056 8.011876 18 6 0 -0.875264 7.012293 7.759687 19 6 0 2.945024 4.757031 11.347915 20 6 0 0.110701 6.443789 8.696765 21 6 0 -0.141246 6.403169 10.073161 22 6 0 0.782503 5.849142 10.944876 23 6 0 1.983113 5.332447 10.445643 24 6 0 2.250243 5.378687 9.073903 25 6 0 1.317961 5.931667 8.208734 26 6 0 0.031079 9.674229 2.722957 27 6 0 1.147760 9.392196 1.937750 28 6 0 1.227573 9.900815 0.649931 29 6 0 0.232680 10.693405 0.099347 30 6 0 -0.885646 10.982524 0.874604 31 6 0 -0.964553 10.471332 2.158738 32 1 0 4.076584 11.649104 6.019153 33 1 0 0.921923 12.468405 3.434803 34 1 0 1.047976 8.059836 5.292678 35 1 0 -2.205374 8.902380 4.103613 36 1 0 -2.758561 7.006616 8.909713 37 1 0 -1.057900 6.826727 10.470445 38 1 0 0.588612 5.820720 12.011197 39 1 0 3.184731 4.979505 8.695848 40 1 0 1.514273 5.966692 7.143352 41 1 0 1.951299 8.789506 2.341068 42 1 0 0.341078 11.071262 -0.910093 43 1 0 -1.696581 11.597194 0.501774 44 1 0 -0.920325 11.044997 4.867692 45 1 0 -0.205740 10.038608 6.150800 46 1 0 -0.393991 6.479379 3.634166 47 1 0 -2.170989 6.433223 3.593199 48 1 0 -1.278072 7.370722 2.380045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806201 0.000000 3 F 8.716414 5.415862 0.000000 4 O 4.677081 4.224571 4.790496 0.000000 5 N 5.457096 3.897419 5.505010 2.800964 0.000000 6 N 5.939002 5.190627 6.137555 3.049190 1.347692 7 N 7.645756 5.368665 5.381458 4.364347 2.188744 8 N 2.556805 5.205302 7.486222 2.825223 4.332138 9 N 9.347520 12.639523 13.352085 9.104254 10.108503 10 C 7.222148 5.867878 6.020891 3.966312 2.078170 11 C 6.616948 4.063300 5.012185 3.698307 1.348543 12 C 4.091840 2.999197 5.785247 2.418496 1.445037 13 C 4.028552 2.867157 4.880051 1.401304 2.474813 14 C 2.838235 2.974345 5.889663 2.435818 3.836042 15 C 3.711914 3.834549 5.644619 2.909013 5.017673 16 C 1.738016 4.163152 7.194949 2.967004 4.248575 17 C 1.718316 6.232462 9.573821 5.043205 5.916429 18 C 2.540890 6.267563 8.860510 4.150411 5.308470 19 C 8.193409 11.524209 12.442255 8.073874 9.112735 20 C 3.985932 7.562802 9.595529 4.838559 6.004813 21 C 4.700912 8.624796 10.935346 6.155704 6.991442 22 C 6.075125 9.859984 11.758114 7.046566 7.896317 23 C 6.759540 10.151904 11.376516 6.851710 7.938527 24 C 6.292158 9.271220 10.095109 5.698001 7.082486 25 C 4.976254 7.948225 9.132462 4.559185 6.063653 26 C 5.238229 2.372299 3.618134 2.348417 2.983071 27 C 6.420661 3.624163 2.345530 2.640045 3.586118 28 C 7.577111 4.076841 1.339030 4.026235 4.594984 29 C 7.793364 3.616036 2.345485 4.935526 5.081395 30 C 6.855110 2.344911 3.604421 4.786233 4.673103 31 C 5.535683 1.355419 4.060677 3.672192 3.663458 32 H 8.006856 6.940757 6.674821 4.692756 3.119057 33 H 6.800658 3.468306 4.739350 4.173853 2.136963 34 H 4.239645 4.776904 5.741663 0.971674 3.071686 35 H 2.825034 2.239359 6.201183 3.354405 4.139532 36 H 2.456630 7.136033 10.651248 6.108127 6.847549 37 H 4.422008 8.604775 11.428083 6.645705 7.238434 38 H 6.778127 10.711761 12.797027 8.067423 8.745253 39 H 7.119843 9.737950 9.971698 5.887890 7.413435 40 H 4.911495 7.349275 8.139478 3.705437 5.565624 41 H 6.590288 4.512673 2.591036 2.248587 3.685183 42 H 8.826256 4.508034 2.580628 5.977312 6.043523 43 H 7.270893 2.553746 4.506321 5.752126 5.410761 44 H 4.148511 2.293974 6.084567 3.356263 2.082155 45 H 3.529256 3.820290 6.739546 2.733649 2.039770 46 H 4.200450 4.672387 5.568135 2.553835 5.101717 47 H 3.467126 4.405508 6.614702 3.903107 5.934821 48 H 4.606515 3.536859 4.899070 3.280696 5.220392 6 7 8 9 10 6 N 0.000000 7 N 2.261600 0.000000 8 N 4.379968 6.359299 0.000000 9 N 9.102080 11.170653 7.632231 0.000000 10 C 1.318999 1.359398 5.658805 9.850818 0.000000 11 C 2.203800 1.316153 5.612822 11.268736 2.084128 12 C 2.423050 3.599263 3.336660 9.996698 3.462989 13 C 3.277285 4.345496 2.975405 10.033611 4.241459 14 C 4.586705 5.848506 2.482456 10.059169 5.684607 15 C 5.678272 6.828858 3.177805 10.370220 6.685554 16 C 4.681805 6.391753 1.299785 8.887760 5.941884 17 C 6.016684 8.035129 2.307698 7.754772 7.334492 18 C 5.197918 7.322548 1.380931 6.863036 6.496606 19 C 8.171216 10.300342 6.491694 1.157257 9.006245 20 C 5.566474 7.801288 2.465939 5.388928 6.778072 21 C 6.476888 8.733989 3.729507 4.831401 7.652195 22 C 7.194125 9.444846 4.875144 3.508140 8.256799 23 C 7.110171 9.309001 5.084957 2.596167 8.068421 24 C 6.286416 8.434439 4.250985 3.512231 7.237398 25 C 5.458648 7.637659 2.869993 4.835999 6.547352 26 C 4.010565 4.279603 4.444863 11.401987 4.604579 27 C 4.355742 4.287127 5.237927 11.634827 4.665773 28 C 5.437006 4.846279 6.587515 12.968441 5.509435 29 C 6.137988 5.361158 7.237148 14.018726 6.217874 30 C 5.898335 5.350824 6.689694 13.834164 6.171041 31 C 4.903200 4.833249 5.350060 12.586551 5.416304 32 H 2.097785 2.149773 6.271736 9.535438 1.080177 33 H 3.231816 2.146864 6.110689 12.219180 3.145878 34 H 3.040337 4.776428 2.057345 8.204461 4.131009 35 H 5.098165 6.133066 3.321528 10.948065 6.145310 36 H 6.895194 8.941325 3.348926 7.701187 8.202697 37 H 6.847050 9.066213 4.063499 5.638188 8.055126 38 H 8.027631 10.263273 5.835475 3.481576 9.062700 39 H 6.545640 8.569651 4.895658 3.489053 7.365525 40 H 5.044095 7.107462 2.518326 5.654479 6.101549 41 H 4.127211 4.302177 5.010200 10.866871 4.424971 42 H 7.078437 6.073073 8.313393 15.031892 7.033196 43 H 6.697612 6.057291 7.431347 14.717275 6.958380 44 H 3.257486 3.987911 4.047454 10.910560 4.129840 45 H 2.493487 4.189002 2.711781 9.137654 3.733328 46 H 5.530720 6.803466 2.984640 9.639743 6.512964 47 H 6.586780 7.836869 3.477223 10.544352 7.660200 48 H 6.021113 6.825522 4.181898 11.331876 6.880644 11 12 13 14 15 11 C 0.000000 12 C 2.530409 0.000000 13 C 3.325829 1.550651 0.000000 14 C 4.763674 2.552214 1.560413 0.000000 15 C 5.820075 3.915351 2.548308 1.534525 0.000000 16 C 5.427458 2.958799 2.520737 1.506366 2.483255 17 C 7.214070 4.771426 4.819109 3.913307 4.675874 18 C 6.641380 4.351287 4.276740 3.672331 4.352184 19 C 10.311891 8.923590 8.952768 8.932356 9.273909 20 C 7.340292 5.323215 5.296051 4.940546 5.487704 21 C 8.328378 6.352882 6.530001 6.145272 6.776523 22 C 9.199887 7.431572 7.601212 7.345647 7.892149 23 C 9.189483 7.625662 7.641972 7.545175 7.935791 24 C 8.301410 6.792474 6.621028 6.606980 6.875281 25 C 7.330447 5.596707 5.363370 5.243772 5.563630 26 C 3.212793 2.502843 1.524050 2.532315 3.012063 27 C 3.542876 3.555721 2.534886 3.629194 3.688833 28 C 4.189113 4.685692 3.806264 4.776786 4.704120 29 C 4.539736 5.041321 4.345304 5.125392 5.156750 30 C 4.281214 4.361432 3.842266 4.416727 4.696019 31 C 3.628576 3.089489 2.554017 3.111597 3.652310 32 H 3.126379 4.447213 5.167203 6.582668 7.522523 33 H 1.081766 2.867246 3.518086 4.834266 5.842250 34 H 4.187753 2.591691 1.931785 2.571440 3.155003 35 H 4.923498 2.774123 2.166865 1.093740 2.161845 36 H 8.145739 5.733008 5.878576 4.949439 5.674491 37 H 8.573531 6.495731 6.806975 6.301518 7.050398 38 H 10.040870 8.291191 8.561107 8.277843 8.874480 39 H 8.547171 7.259002 6.973510 7.090432 7.221030 40 H 6.773279 5.114604 4.649829 4.617326 4.784148 41 H 3.802514 3.798680 2.732906 3.880261 3.833006 42 H 5.363026 6.085342 5.428085 6.178572 6.128651 43 H 4.961481 5.038938 4.686562 5.084940 5.411906 44 H 2.762102 1.092053 2.186193 2.833422 4.251200 45 H 3.316857 1.091909 2.180725 2.752741 4.177856 46 H 5.954378 4.186906 2.758928 2.160752 1.091529 47 H 6.791120 4.717258 3.502506 2.172861 1.092447 48 H 5.791393 4.241173 2.807279 2.172383 1.092388 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.224022 1.366671 0.000000 19 C 7.739476 6.611630 5.705803 0.000000 20 C 3.594604 2.535231 1.474259 4.231682 0.000000 21 C 4.715236 3.028372 2.502394 3.722879 1.399855 22 C 5.971953 4.404944 3.774459 2.455941 2.420522 23 C 6.316862 5.198184 4.266915 1.438913 2.792773 24 C 5.537497 4.935543 3.763592 2.457704 2.419569 25 C 4.153359 3.755153 2.485886 3.725797 1.399257 26 C 3.862482 6.240539 5.768536 10.346971 6.791794 27 C 4.894226 7.266242 6.606929 10.642656 7.446669 28 C 6.145416 8.550064 7.957017 11.993957 8.828928 29 C 6.577051 8.974820 8.570819 13.004908 9.591127 30 C 5.852661 8.171587 7.947780 12.771885 9.098298 31 C 4.502290 6.805425 6.583582 11.505607 7.753907 32 H 6.721444 7.933211 7.003590 8.785033 7.070583 33 H 5.706692 7.627263 7.190526 11.232790 8.040045 34 H 2.561655 4.317940 3.298838 7.153545 3.883027 35 H 2.119998 4.252205 4.325332 9.807672 5.701396 36 H 3.490802 1.079524 2.206672 6.598208 2.931686 37 H 4.815647 2.740789 2.723233 4.590969 2.158289 38 H 6.862884 5.074970 4.651679 2.669093 3.406182 39 H 6.184247 5.876002 4.635966 2.672155 3.404965 40 H 3.769084 4.018393 2.680119 4.603116 2.147261 41 H 4.933935 7.200169 6.364698 9.918248 7.020333 42 H 7.643364 10.042039 9.649860 14.032420 10.665754 43 H 6.482239 8.703698 8.623989 13.637122 9.847930 44 H 3.373570 5.109126 4.962698 9.822053 6.074202 45 H 2.555391 3.917937 3.492186 8.051855 4.416423 46 H 2.755318 4.794717 4.187546 8.580060 5.087818 47 H 2.697299 4.489520 4.401573 9.440277 5.590403 48 H 3.437114 5.708791 5.406595 10.251274 6.533670 21 22 23 24 25 21 C 0.000000 22 C 1.385693 0.000000 23 C 2.407922 1.399168 0.000000 24 C 2.786988 2.424073 1.398273 0.000000 25 C 2.414060 2.789265 2.409409 1.386886 0.000000 26 C 8.047051 9.099224 9.072011 7.981910 6.764361 27 C 8.762461 9.685812 9.463806 8.261259 7.164459 28 C 10.144183 11.072490 10.834980 9.615550 8.538021 29 C 10.863835 11.890950 11.783451 10.623533 9.466475 30 C 10.302333 11.425616 11.478586 10.414667 9.173685 31 C 8.936771 10.080331 10.186740 9.170030 7.900689 32 H 7.857793 8.291760 7.992283 7.210073 6.715158 33 H 9.054569 10.011757 10.059816 9.155762 8.104086 34 H 5.197289 6.074947 5.904759 4.788702 3.620135 35 H 6.792804 8.065516 8.396975 7.548027 6.171794 36 H 2.927131 4.245088 5.257889 5.269272 4.273748 37 H 1.085122 2.137251 3.388399 3.871816 3.400174 38 H 2.151261 1.084178 2.152673 3.403543 3.873369 39 H 3.871167 3.403688 2.151798 1.084223 2.151447 40 H 3.393381 3.873098 3.395174 2.148122 1.083884 41 H 8.358146 9.167188 8.811152 7.553418 6.557276 42 H 11.943852 12.961701 12.828991 11.650343 10.512980 43 H 11.000382 12.175563 12.315345 11.301710 10.029102 44 H 7.017866 8.174882 8.495688 7.736393 6.505277 45 H 5.348410 6.442935 6.736817 6.024222 4.839806 46 H 6.444404 7.431542 7.304950 6.147702 4.915022 47 H 6.790484 7.944270 8.088526 7.120215 5.807538 48 H 7.836617 8.939659 8.935534 7.824637 6.540939 26 27 28 29 30 26 C 0.000000 27 C 1.393940 0.000000 28 C 2.404241 1.386918 0.000000 29 C 2.821824 2.431099 1.386057 0.000000 30 C 2.443037 2.791803 2.384589 1.391138 0.000000 31 C 1.394632 2.382275 2.721655 2.392441 1.384393 32 H 5.579530 5.507222 6.324707 7.122714 7.178749 33 H 3.017904 3.428590 3.800191 3.840696 3.468395 34 H 3.200595 3.611188 4.997655 5.879718 5.639182 35 H 2.739285 4.021740 4.970907 5.018568 4.061426 36 H 7.292064 8.340180 9.617154 10.008121 9.158528 37 H 8.325726 9.178968 10.541153 11.143450 10.458513 38 H 10.071334 10.702449 12.088582 12.874856 12.362903 39 H 8.225654 8.324241 9.632577 10.736065 10.666586 40 H 5.956978 6.242331 7.597634 8.579178 8.379462 41 H 2.148446 1.082393 2.149123 3.406434 3.874029 42 H 3.904722 3.402971 2.142311 1.083280 2.167457 43 H 3.408263 3.874831 3.383833 2.168140 1.083714 44 H 2.717363 3.948834 4.869510 4.918348 3.993727 45 H 3.455280 4.472091 5.686205 6.102545 5.402915 46 H 3.349336 3.706660 4.820929 5.535854 5.304265 47 H 4.013794 4.744484 5.677785 6.011138 5.453348 48 H 2.671630 3.188517 3.958904 4.303972 3.932615 31 32 33 34 35 31 C 0.000000 32 H 6.457787 0.000000 33 H 3.029098 4.159568 0.000000 34 H 4.437022 4.752166 4.785715 0.000000 35 H 2.789944 7.118763 4.789972 3.564834 0.000000 36 H 7.797332 8.753699 8.564563 5.355552 5.196011 37 H 9.076141 8.332601 9.233011 5.724032 6.794231 38 H 11.005065 9.057627 10.856212 7.096700 8.934924 39 H 9.492657 7.241799 9.427753 5.063174 8.095110 40 H 7.161197 6.333961 7.508428 2.832610 5.629747 41 H 3.371050 5.120786 3.973685 3.171815 4.516330 42 H 3.388556 7.893184 4.600816 6.931288 6.027082 43 H 2.132829 7.985837 4.027186 6.557306 4.527045 44 H 2.769382 5.163323 2.733704 3.600834 2.612657 45 H 4.086515 4.577043 3.814732 2.494738 3.079046 46 H 4.293963 7.238802 6.135129 2.706986 3.061441 47 H 4.451909 8.492516 6.783407 3.986958 2.521595 48 H 3.124268 7.760155 5.651448 3.790621 2.485267 36 37 38 39 40 36 H 0.000000 37 H 2.315274 0.000000 38 H 4.714777 2.469204 0.000000 39 H 6.283123 4.955940 4.294067 0.000000 40 H 4.739049 4.292468 4.957224 2.484997 0.000000 41 H 8.276991 8.887888 10.206958 7.511371 5.587594 42 H 11.070578 12.226605 13.949523 11.724759 9.606820 43 H 9.638187 11.069764 13.078860 11.608784 9.280231 44 H 6.002130 7.014526 8.977729 8.264167 6.074132 45 H 4.829231 5.449926 7.264009 6.600537 4.530354 46 H 5.805219 6.877219 8.460141 6.377891 4.027245 47 H 5.379530 6.977845 8.879935 7.538837 5.138326 48 H 6.705295 8.111657 9.932075 8.094683 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.285939 0.000000 43 H 4.957131 2.534172 0.000000 44 H 4.440416 5.913935 4.468639 0.000000 45 H 4.552706 7.156926 6.046759 1.780398 0.000000 46 H 3.536831 6.502000 6.140086 4.758517 4.363141 47 H 4.910515 6.935526 6.037265 4.945397 4.837595 48 H 3.527507 5.209669 4.643933 4.451592 4.741952 46 47 48 46 H 0.000000 47 H 1.778069 0.000000 48 H 1.774517 1.774246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374945 0.0725865 0.0649112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1355573135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.619000 Nuclear repulsion after empirical dispersion term = 3128.1315131179 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1794.86597022 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13249632D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.21D+02 7.22D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 3.32D+01 7.69D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.95D-01 7.89D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.17D-03 9.23D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.08D-05 7.00D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.39D-07 2.33D-05. 107 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.67D-10 1.39D-06. 12 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-12 9.20D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 4.59D-15 5.43D-09. 1 vectors produced by pass 9 Test12= 4.98D-14 1.00D-09 XBig12= 2.76D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 987 with 147 vectors. Isotropic polarizability for W= 0.000000 271.81 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 -- -89.98644 -25.29038 -25.26944 -19.64826 -14.84731 Alpha occ. eigenvalues -- -14.79574 -14.78020 -14.76653 -14.74391 -10.65419 Alpha occ. eigenvalues -- -10.64865 -10.64745 -10.64204 -10.61816 -10.61084 Alpha occ. eigenvalues -- -10.60881 -10.60685 -10.60608 -10.59450 -10.59195 Alpha occ. eigenvalues -- -10.58984 -10.58781 -10.58656 -10.58528 -10.58477 Alpha occ. eigenvalues -- -10.58227 -10.58226 -10.57813 -10.57735 -10.57171 Alpha occ. eigenvalues -- -10.55615 -8.33287 -6.25259 -6.25035 -6.24848 Alpha occ. eigenvalues -- -1.38601 -1.37039 -1.19556 -1.16692 -1.10821 Alpha occ. eigenvalues -- -1.01836 -1.00866 -0.99326 -0.99159 -0.94897 Alpha occ. eigenvalues -- -0.93455 -0.92392 -0.90689 -0.88369 -0.87330 Alpha occ. eigenvalues -- -0.86400 -0.84116 -0.83491 -0.77167 -0.75556 Alpha occ. eigenvalues -- -0.74138 -0.73089 -0.72180 -0.70475 -0.69894 Alpha occ. eigenvalues -- -0.68430 -0.67595 -0.64959 -0.64700 -0.63536 Alpha occ. eigenvalues -- -0.62552 -0.62079 -0.60766 -0.60207 -0.58671 Alpha occ. eigenvalues -- -0.58230 -0.57436 -0.56355 -0.55926 -0.54985 Alpha occ. eigenvalues -- -0.54236 -0.53883 -0.53644 -0.52783 -0.51980 Alpha occ. eigenvalues -- -0.51483 -0.51225 -0.50669 -0.50299 -0.49998 Alpha occ. eigenvalues -- -0.48426 -0.48183 -0.47855 -0.47269 -0.46756 Alpha occ. eigenvalues -- -0.45946 -0.45252 -0.44904 -0.44350 -0.43662 Alpha occ. eigenvalues -- -0.43526 -0.42932 -0.42044 -0.41817 -0.41467 Alpha occ. eigenvalues -- -0.39701 -0.39487 -0.37588 -0.36927 -0.35886 Alpha occ. eigenvalues -- -0.35063 -0.34350 -0.34005 -0.33408 -0.32640 Alpha occ. eigenvalues -- -0.31194 -0.30456 -0.29194 Alpha virt. eigenvalues -- -0.04047 -0.00874 0.00308 0.00963 0.02449 Alpha virt. eigenvalues -- 0.03166 0.05749 0.06909 0.08512 0.10410 Alpha virt. eigenvalues -- 0.11018 0.11605 0.12594 0.13309 0.14019 Alpha virt. eigenvalues -- 0.14757 0.15475 0.16026 0.16439 0.16922 Alpha virt. eigenvalues -- 0.18049 0.18329 0.18941 0.19298 0.19797 Alpha virt. eigenvalues -- 0.20269 0.20369 0.20866 0.21029 0.21766 Alpha virt. eigenvalues -- 0.22179 0.22316 0.22975 0.23681 0.24489 Alpha virt. eigenvalues -- 0.25426 0.25975 0.26443 0.27287 0.27962 Alpha virt. eigenvalues -- 0.28738 0.29249 0.29704 0.30363 0.31924 Alpha virt. eigenvalues -- 0.31981 0.32706 0.33470 0.34665 0.35746 Alpha virt. eigenvalues -- 0.35919 0.36853 0.37353 0.38209 0.39127 Alpha virt. eigenvalues -- 0.39953 0.41537 0.42199 0.43856 0.44345 Alpha virt. eigenvalues -- 0.46996 0.47642 0.48188 0.50636 0.51117 Alpha virt. eigenvalues -- 0.52307 0.52916 0.53475 0.54187 0.54924 Alpha virt. eigenvalues -- 0.55682 0.56237 0.56587 0.57024 0.57441 Alpha virt. eigenvalues -- 0.57685 0.58382 0.58864 0.59554 0.60171 Alpha virt. eigenvalues -- 0.60402 0.61093 0.61512 0.61717 0.62010 Alpha virt. eigenvalues -- 0.62290 0.62723 0.63270 0.63655 0.64108 Alpha virt. eigenvalues -- 0.64179 0.64517 0.65091 0.65964 0.66626 Alpha virt. eigenvalues -- 0.67613 0.68088 0.68971 0.69493 0.70068 Alpha virt. eigenvalues -- 0.70608 0.71593 0.71839 0.72955 0.73357 Alpha virt. eigenvalues -- 0.73700 0.74765 0.75190 0.76092 0.77259 Alpha virt. eigenvalues -- 0.77514 0.77552 0.78216 0.79413 0.80360 Alpha virt. eigenvalues -- 0.80647 0.81434 0.82131 0.82558 0.82838 Alpha virt. eigenvalues -- 0.83214 0.83762 0.84506 0.85123 0.85823 Alpha virt. eigenvalues -- 0.86089 0.86340 0.86728 0.87636 0.87850 Alpha virt. eigenvalues -- 0.88354 0.88749 0.89419 0.89606 0.90097 Alpha virt. eigenvalues -- 0.91182 0.91453 0.91895 0.92152 0.92598 Alpha virt. eigenvalues -- 0.92996 0.93475 0.94245 0.95239 0.95581 Alpha virt. eigenvalues -- 0.96090 0.96310 0.97505 0.97756 0.98264 Alpha virt. eigenvalues -- 0.98939 0.99702 1.00225 1.01386 1.02526 Alpha virt. eigenvalues -- 1.03385 1.04386 1.05043 1.05397 1.05702 Alpha virt. eigenvalues -- 1.07340 1.09275 1.10166 1.11641 1.13240 Alpha virt. eigenvalues -- 1.14356 1.14698 1.14888 1.16297 1.16966 Alpha virt. eigenvalues -- 1.17531 1.19302 1.19532 1.21043 1.21361 Alpha virt. eigenvalues -- 1.22479 1.23601 1.24416 1.25147 1.26497 Alpha virt. eigenvalues -- 1.27836 1.28790 1.28997 1.30204 1.30558 Alpha virt. eigenvalues -- 1.31458 1.33615 1.33669 1.34648 1.36400 Alpha virt. eigenvalues -- 1.36854 1.38086 1.38742 1.40149 1.40948 Alpha virt. eigenvalues -- 1.41050 1.41841 1.42495 1.42719 1.42912 Alpha virt. eigenvalues -- 1.43120 1.43925 1.44554 1.44704 1.46726 Alpha virt. eigenvalues -- 1.47470 1.47816 1.48910 1.49550 1.50776 Alpha virt. eigenvalues -- 1.50925 1.52527 1.53859 1.54449 1.55067 Alpha virt. eigenvalues -- 1.56104 1.57311 1.57364 1.58603 1.59068 Alpha virt. eigenvalues -- 1.59743 1.60902 1.62774 1.63509 1.65724 Alpha virt. eigenvalues -- 1.67255 1.69468 1.70886 1.71571 1.72649 Alpha virt. eigenvalues -- 1.73530 1.76873 1.79095 1.79326 1.79567 Alpha virt. eigenvalues -- 1.80321 1.81170 1.81640 1.83083 1.83940 Alpha virt. eigenvalues -- 1.83983 1.84708 1.85908 1.86860 1.87244 Alpha virt. eigenvalues -- 1.87644 1.88861 1.88938 1.89665 1.89907 Alpha virt. eigenvalues -- 1.90731 1.91159 1.92883 1.93906 1.94586 Alpha virt. eigenvalues -- 1.95749 1.95844 1.96855 1.97256 1.97533 Alpha virt. eigenvalues -- 1.98163 1.98189 1.99380 1.99711 2.00140 Alpha virt. eigenvalues -- 2.00783 2.00974 2.01765 2.01978 2.02769 Alpha virt. eigenvalues -- 2.04216 2.05214 2.05511 2.06856 2.08039 Alpha virt. eigenvalues -- 2.08807 2.09318 2.10426 2.10659 2.11340 Alpha virt. eigenvalues -- 2.12465 2.13025 2.13768 2.14450 2.14650 Alpha virt. eigenvalues -- 2.15363 2.16860 2.18109 2.18510 2.19608 Alpha virt. eigenvalues -- 2.20703 2.21912 2.23209 2.24868 2.25837 Alpha virt. eigenvalues -- 2.26050 2.26686 2.28061 2.28927 2.29993 Alpha virt. eigenvalues -- 2.30163 2.31004 2.31229 2.31890 2.33254 Alpha virt. eigenvalues -- 2.34037 2.34812 2.35362 2.35530 2.35912 Alpha virt. eigenvalues -- 2.37421 2.38068 2.38321 2.39153 2.39829 Alpha virt. eigenvalues -- 2.41010 2.41608 2.42357 2.43334 2.43667 Alpha virt. eigenvalues -- 2.44235 2.45265 2.46103 2.46447 2.47608 Alpha virt. eigenvalues -- 2.49234 2.50116 2.50953 2.51127 2.51798 Alpha virt. eigenvalues -- 2.52548 2.53782 2.54512 2.54911 2.55679 Alpha virt. eigenvalues -- 2.57293 2.58021 2.59498 2.59884 2.60080 Alpha virt. eigenvalues -- 2.60925 2.61243 2.64390 2.64900 2.65832 Alpha virt. eigenvalues -- 2.65940 2.66655 2.66721 2.67113 2.67213 Alpha virt. eigenvalues -- 2.68339 2.70050 2.70608 2.71049 2.71563 Alpha virt. eigenvalues -- 2.73288 2.74367 2.75788 2.76885 2.77735 Alpha virt. eigenvalues -- 2.78532 2.78662 2.81389 2.82547 2.84499 Alpha virt. eigenvalues -- 2.85781 2.86077 2.86493 2.86814 2.88280 Alpha virt. eigenvalues -- 2.89806 2.91583 2.92144 2.93520 2.95898 Alpha virt. eigenvalues -- 2.96820 2.98217 3.02415 3.03532 3.04472 Alpha virt. eigenvalues -- 3.06441 3.07592 3.09386 3.11494 3.13766 Alpha virt. eigenvalues -- 3.16127 3.16809 3.18705 3.18904 3.20415 Alpha virt. eigenvalues -- 3.21917 3.22609 3.26220 3.27489 3.31256 Alpha virt. eigenvalues -- 3.34340 3.35060 3.36720 3.37997 3.43389 Alpha virt. eigenvalues -- 3.44186 3.46071 3.47025 3.49369 3.49605 Alpha virt. eigenvalues -- 3.49888 3.57021 3.58319 3.77509 3.79960 Alpha virt. eigenvalues -- 3.81866 3.98804 4.05824 4.06923 4.07528 Alpha virt. eigenvalues -- 4.10560 4.12578 4.13460 4.15896 4.16470 Alpha virt. eigenvalues -- 4.19745 4.23436 4.26371 4.27810 4.31693 Alpha virt. eigenvalues -- 4.35749 4.39349 4.41016 4.42766 4.44593 Alpha virt. eigenvalues -- 4.46572 4.48421 4.53747 4.64089 4.64915 Alpha virt. eigenvalues -- 4.69224 4.75829 4.87414 4.91043 5.33396 Alpha virt. eigenvalues -- 5.76977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.301441 -0.000080 0.000000 -0.000317 -0.000010 -0.000003 2 F -0.000080 9.113786 0.000000 0.000019 -0.000027 -0.000001 3 F 0.000000 0.000000 9.087927 0.000000 -0.000000 -0.000000 4 O -0.000317 0.000019 0.000000 8.238793 -0.004290 0.002276 5 N -0.000010 -0.000027 -0.000000 -0.004290 6.797031 0.278510 6 N -0.000003 -0.000001 -0.000000 0.002276 0.278510 6.784496 7 N -0.000000 -0.000000 0.000000 -0.000078 -0.084514 -0.067046 8 N -0.087248 -0.000000 0.000000 -0.013014 -0.000000 -0.000056 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000431 -0.124922 0.477274 11 C 0.000000 0.000019 -0.000001 0.000953 0.361171 -0.111262 12 C 0.001509 -0.007071 0.000000 -0.059697 0.250038 -0.055393 13 C 0.001322 0.003347 -0.000031 0.239302 -0.059484 -0.002995 14 C -0.058730 -0.008579 0.000000 -0.053963 0.004376 -0.000008 15 C 0.000230 -0.000057 -0.000000 -0.006178 -0.000104 0.000000 16 C 0.329007 0.000282 -0.000000 -0.008783 0.000089 -0.000050 17 C 0.317367 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.080802 0.000000 0.000000 0.000449 -0.000001 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0.000000 36 H 0.001734 -0.000000 0.000000 -0.000006 0.000000 -0.000000 37 H 0.569435 -0.004282 0.000016 -0.000141 0.000000 -0.000000 38 H -0.004282 0.534992 -0.000136 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000136 0.531412 -0.004026 0.000000 0.000000 40 H -0.000141 0.000015 -0.004026 0.536487 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.493692 -0.000114 42 H -0.000000 0.000000 0.000000 0.000000 -0.000114 0.531925 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000009 -0.004745 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000024 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000064 0.000030 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.000840 0.000182 0.002820 -0.000255 2 F -0.000219 0.013038 0.000132 -0.000005 -0.000001 0.000034 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003317 -0.002459 0.011443 0.000204 0.000032 5 N -0.000000 -0.033994 -0.034104 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003016 0.005573 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000101 -0.000194 0.000000 0.000000 -0.000000 8 N 0.000000 0.000214 0.002344 0.004208 -0.000271 0.000108 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000215 -0.000062 -0.000000 -0.000000 -0.000000 11 C -0.000003 0.000085 0.004011 -0.000000 -0.000000 0.000001 12 C 0.000006 0.371912 0.381942 0.000447 -0.000074 0.000073 13 C -0.000133 -0.035064 -0.035966 -0.007100 0.004756 -0.008914 14 C 0.000001 0.001827 -0.009685 -0.035477 -0.031749 -0.031376 15 C 0.000001 -0.000107 0.000028 0.392423 0.386304 0.386766 16 C -0.000000 0.000319 0.004766 -0.008396 -0.003691 0.005899 17 C 0.000000 0.000001 -0.000108 -0.000005 -0.000104 0.000001 18 C -0.000000 -0.000014 0.000773 0.000055 -0.000035 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000038 -0.000006 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005830 -0.009817 0.005909 -0.001631 0.000052 0.007928 27 C 0.000226 -0.000118 -0.000076 0.000425 0.000015 0.000147 28 C 0.002650 0.000009 0.000000 0.000000 0.000001 -0.000096 29 C -0.028810 -0.000013 -0.000000 -0.000000 -0.000000 -0.000024 30 C 0.365184 0.000246 -0.000002 0.000004 -0.000000 -0.000070 31 C -0.027380 0.000068 0.000037 0.000042 0.000056 0.001357 32 H 0.000000 0.000005 -0.000020 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000779 -0.000097 -0.000000 0.000000 0.000000 34 H -0.000000 0.000128 0.002879 -0.000064 -0.000038 -0.000027 35 H 0.000004 0.000811 0.000140 0.004706 -0.003333 -0.003186 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 0.000000 42 H -0.004745 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.534266 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.548140 -0.020056 -0.000012 -0.000001 -0.000006 45 H -0.000000 -0.020056 0.529430 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000009 0.536096 -0.026241 -0.024149 47 H -0.000000 -0.000001 -0.000002 -0.026241 0.568238 -0.026247 48 H -0.000001 -0.000006 -0.000002 -0.024149 -0.026247 0.553068 Mulliken charges: 1 1 S 0.301375 2 F -0.304142 3 F -0.297377 4 O -0.593835 5 N -0.298617 6 N -0.270350 7 N -0.481718 8 N -0.515455 9 N -0.461339 10 C 0.202930 11 C 0.279299 12 C -0.093670 13 C 0.270871 14 C -0.150338 15 C -0.336890 16 C 0.060086 17 C -0.382683 18 C 0.257661 19 C 0.239349 20 C 0.074448 21 C -0.142696 22 C -0.105790 23 C 0.058607 24 C -0.102091 25 C -0.130453 26 C -0.041921 27 C -0.164351 28 C 0.355652 29 C -0.170751 30 C -0.166498 31 C 0.299656 32 H 0.144758 33 H 0.153290 34 H 0.359459 35 H 0.140412 36 H 0.177950 37 H 0.129263 38 H 0.156450 39 H 0.159281 40 H 0.154033 41 H 0.186285 42 H 0.154423 43 H 0.153106 44 H 0.155282 45 H 0.165778 46 H 0.152982 47 H 0.129340 48 H 0.138939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301375 2 F -0.304142 3 F -0.297377 4 O -0.234376 5 N -0.298617 6 N -0.270350 7 N -0.481718 8 N -0.515455 9 N -0.461339 10 C 0.347688 11 C 0.432589 12 C 0.227390 13 C 0.270871 14 C -0.009926 15 C 0.084370 16 C 0.060086 17 C -0.204732 18 C 0.257661 19 C 0.239349 20 C 0.074448 21 C -0.013433 22 C 0.050660 23 C 0.058607 24 C 0.057190 25 C 0.023580 26 C -0.041921 27 C 0.021934 28 C 0.355652 29 C -0.016327 30 C -0.013392 31 C 0.299656 APT charges: 1 1 S -0.143396 2 F -0.498092 3 F -0.535431 4 O -0.688947 5 N -0.319647 6 N -0.246382 7 N -0.504843 8 N -0.603296 9 N -0.377780 10 C 0.241370 11 C 0.330352 12 C 0.256625 13 C 0.492591 14 C -0.011863 15 C -0.011699 16 C 0.405390 17 C -0.082693 18 C 0.185654 19 C 0.232836 20 C 0.193384 21 C -0.134713 22 C 0.014104 23 C -0.007420 24 C 0.036417 25 C -0.140815 26 C -0.020324 27 C -0.128749 28 C 0.556338 29 C -0.080248 30 C -0.027602 31 C 0.361398 32 H 0.060741 33 H 0.079347 34 H 0.407848 35 H 0.024041 36 H 0.105321 37 H 0.049142 38 H 0.056326 39 H 0.058901 40 H 0.078053 41 H 0.129331 42 H 0.076461 43 H 0.072193 44 H 0.023665 45 H 0.009447 46 H 0.037264 47 H -0.005946 48 H -0.004653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.143396 2 F -0.498092 3 F -0.535431 4 O -0.281099 5 N -0.319647 6 N -0.246382 7 N -0.504843 8 N -0.603296 9 N -0.377780 10 C 0.302111 11 C 0.409698 12 C 0.289737 13 C 0.492591 14 C 0.012178 15 C 0.014966 16 C 0.405390 17 C 0.022628 18 C 0.185654 19 C 0.232836 20 C 0.193384 21 C -0.085570 22 C 0.070430 23 C -0.007420 24 C 0.095318 25 C -0.062762 26 C -0.020324 27 C 0.000582 28 C 0.556338 29 C -0.003787 30 C 0.044591 31 C 0.361398 Electronic spatial extent (au): = 99871.0853 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9473 Y= 0.3057 Z= -2.4432 Tot= 8.3200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.0313 YY= -195.5024 ZZ= -220.4531 XY= -66.0908 XZ= -61.2919 YZ= -7.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9643 YY= 8.4932 ZZ= -16.4575 XY= -66.0908 XZ= -61.2919 YZ= -7.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -252.7444 YYY= -5020.0363 ZZZ= -3707.4665 XYY= -716.5370 XXY= -1648.0429 XXZ= -1159.3077 XZZ= -730.6932 YZZ= -1558.0249 YYZ= -1195.8582 XYZ= -376.1478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3993.2516 YYYY= -91499.9657 ZZZZ= -56159.4915 XXXY= -1914.4117 XXXZ= -2420.3866 YYYX= -8770.9707 YYYZ= -26602.0826 ZZZX= -9619.1773 ZZZY= -23656.4112 XXYY= -15831.4130 XXZZ= -10244.1246 YYZZ= -21789.0785 XXYZ= -8209.5158 YYXZ= -3471.6915 ZZXY= -3930.1424 N-N= 3.128131513118D+03 E-N=-1.045632750046D+04 KE= 1.782464174946D+03 Exact polarizability: 285.065 -38.398 195.614 32.933 -78.336 334.737 Approx polarizability: 403.090 -67.287 245.089 18.227 -70.358 385.799 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 --- -5.6278 -2.3405 -0.0019 0.0005 0.0008 0.9960 Low frequencies --- 12.3399 24.2556 26.2816 Diagonal vibrational polarizability: 54.3027861 72.5420577 52.8880671 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 -- 12.0947 24.2529 26.2387 Red. masses -- 8.2831 7.0313 5.2058 Frc consts -- 0.0007 0.0024 0.0021 IR Inten -- 0.1290 0.1576 0.1700 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.14 -0.06 -0.01 0.09 0.03 0.04 0.04 -0.01 2 9 0.02 0.08 0.06 -0.03 -0.04 -0.10 -0.03 -0.06 0.04 3 9 -0.06 0.03 -0.03 0.07 -0.05 0.05 -0.00 0.19 -0.01 4 8 -0.04 -0.06 -0.05 -0.04 0.04 0.03 0.02 -0.05 -0.06 5 7 0.07 -0.10 0.05 -0.06 -0.01 0.07 0.00 -0.07 -0.00 6 7 0.05 -0.18 0.04 -0.17 -0.01 0.21 0.02 -0.09 -0.03 7 7 0.15 -0.18 0.08 0.07 -0.12 0.19 -0.02 -0.04 -0.00 8 7 -0.03 0.01 -0.02 -0.04 -0.00 -0.03 0.01 -0.07 -0.04 9 7 0.08 0.26 0.03 0.11 0.04 -0.14 -0.05 0.04 0.08 10 6 0.10 -0.23 0.06 -0.09 -0.07 0.28 0.01 -0.07 -0.03 11 6 0.13 -0.11 0.07 0.08 -0.08 0.07 -0.02 -0.04 0.01 12 6 0.03 -0.04 0.02 -0.09 0.03 -0.03 0.01 -0.08 -0.00 13 6 -0.02 -0.02 -0.01 -0.05 0.02 -0.01 0.01 -0.06 -0.03 14 6 -0.04 0.02 -0.02 -0.04 0.00 -0.02 0.02 -0.08 -0.04 15 6 -0.10 0.05 -0.06 -0.02 -0.00 -0.01 0.06 -0.08 -0.03 16 6 -0.04 -0.02 -0.03 -0.04 0.02 -0.01 0.02 -0.06 -0.03 17 6 -0.06 -0.13 -0.07 0.01 0.09 0.02 0.03 0.06 0.00 18 6 -0.04 -0.04 -0.04 -0.01 0.04 -0.01 0.02 -0.00 -0.01 19 6 0.05 0.21 0.02 0.09 0.04 -0.12 -0.04 0.03 0.06 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.04 0.01 0.01 0.00 21 6 -0.05 -0.03 -0.03 0.08 0.10 -0.02 0.07 0.19 0.02 22 6 -0.03 0.03 -0.02 0.11 0.10 -0.05 0.06 0.20 0.04 23 6 0.03 0.14 0.00 0.06 0.03 -0.09 -0.02 0.02 0.04 24 6 0.06 0.17 0.01 -0.02 -0.05 -0.11 -0.08 -0.17 0.02 25 6 0.03 0.11 -0.00 -0.04 -0.05 -0.08 -0.07 -0.17 0.00 26 6 -0.02 0.02 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 27 6 -0.04 0.01 -0.02 0.01 -0.02 0.02 -0.00 0.05 -0.03 28 6 -0.04 0.05 -0.01 0.04 -0.05 0.01 -0.01 0.12 -0.00 29 6 -0.02 0.10 0.03 0.05 -0.08 -0.04 -0.03 0.12 0.03 30 6 -0.00 0.11 0.05 0.02 -0.07 -0.07 -0.04 0.06 0.05 31 6 -0.00 0.07 0.04 -0.01 -0.04 -0.06 -0.03 -0.01 0.02 32 1 0.10 -0.30 0.07 -0.15 -0.08 0.39 0.02 -0.08 -0.05 33 1 0.16 -0.05 0.08 0.19 -0.10 -0.03 -0.04 -0.02 0.04 34 1 -0.03 -0.05 -0.04 -0.07 0.03 0.03 0.04 -0.06 -0.06 35 1 -0.03 0.05 0.01 -0.04 -0.01 -0.03 0.01 -0.10 -0.05 36 1 -0.06 -0.19 -0.08 0.02 0.13 0.04 0.04 0.12 0.02 37 1 -0.09 -0.11 -0.05 0.12 0.16 0.01 0.14 0.34 0.01 38 1 -0.05 0.00 -0.02 0.17 0.16 -0.03 0.11 0.35 0.05 39 1 0.10 0.25 0.03 -0.06 -0.10 -0.14 -0.14 -0.31 0.02 40 1 0.06 0.14 0.00 -0.10 -0.10 -0.09 -0.12 -0.31 -0.01 41 1 -0.05 -0.03 -0.05 0.01 0.00 0.06 0.01 0.06 -0.05 42 1 -0.02 0.12 0.04 0.07 -0.10 -0.04 -0.04 0.17 0.05 43 1 0.01 0.15 0.08 0.03 -0.09 -0.11 -0.05 0.05 0.07 44 1 0.07 0.01 0.03 -0.05 0.05 -0.11 -0.00 -0.08 0.03 45 1 0.01 -0.06 0.01 -0.19 0.05 -0.03 0.03 -0.10 -0.01 46 1 -0.11 0.01 -0.09 -0.01 0.01 0.00 0.05 -0.08 0.00 47 1 -0.11 0.07 -0.07 -0.01 -0.02 -0.01 0.05 -0.08 -0.06 48 1 -0.11 0.08 -0.05 -0.02 -0.01 -0.01 0.09 -0.09 -0.03 4 5 6 A A A Frequencies -- 33.1855 36.4203 47.1541 Red. masses -- 8.2043 6.9435 6.5105 Frc consts -- 0.0053 0.0054 0.0085 IR Inten -- 1.0455 0.8410 0.0715 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.01 0.06 0.03 0.07 0.04 0.04 0.21 0.01 2 9 0.01 -0.03 -0.05 -0.12 -0.16 -0.08 0.05 0.00 0.06 3 9 0.21 0.08 0.20 0.08 0.24 0.05 -0.04 -0.03 -0.05 4 8 -0.09 -0.10 0.05 -0.01 0.02 -0.03 0.03 -0.08 -0.04 5 7 -0.02 -0.02 -0.06 -0.01 -0.02 -0.05 -0.02 -0.07 0.04 6 7 0.06 -0.03 -0.15 -0.06 -0.03 0.01 0.03 -0.10 -0.03 7 7 -0.09 0.01 -0.16 0.10 -0.17 -0.07 -0.12 0.09 0.12 8 7 -0.09 -0.02 0.02 0.02 0.03 0.03 -0.04 -0.13 -0.05 9 7 0.15 0.10 -0.13 -0.05 -0.11 0.01 0.07 0.12 -0.04 10 6 0.01 -0.01 -0.20 0.01 -0.12 -0.01 -0.03 -0.00 0.02 11 6 -0.10 0.01 -0.06 0.09 -0.11 -0.10 -0.10 0.04 0.13 12 6 -0.01 -0.04 0.02 -0.03 0.02 -0.06 0.01 -0.12 0.03 13 6 -0.05 -0.05 0.03 -0.03 -0.01 -0.03 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 -0.00 -0.03 0.01 0.03 -0.10 -0.05 15 6 -0.16 0.02 0.03 0.02 -0.06 0.05 0.09 -0.12 -0.02 16 6 -0.09 0.00 0.04 0.02 0.02 0.02 -0.01 -0.05 -0.04 17 6 -0.07 -0.01 0.05 0.03 0.09 0.05 0.01 0.20 0.02 18 6 -0.07 -0.02 0.02 0.03 0.06 0.04 -0.03 0.00 -0.01 19 6 0.09 0.06 -0.10 -0.03 -0.07 0.02 0.03 0.07 -0.03 20 6 -0.05 -0.03 -0.00 0.02 0.05 0.04 -0.04 -0.03 -0.02 21 6 0.01 -0.02 0.01 -0.05 -0.11 0.02 -0.09 -0.14 -0.03 22 6 0.05 0.01 -0.02 -0.06 -0.14 0.01 -0.07 -0.12 -0.04 23 6 0.04 0.02 -0.07 -0.00 -0.02 0.03 -0.01 0.02 -0.03 24 6 -0.02 0.00 -0.08 0.07 0.15 0.05 0.03 0.11 -0.02 25 6 -0.06 -0.02 -0.05 0.09 0.18 0.05 0.01 0.08 -0.01 26 6 0.01 -0.05 0.04 -0.04 -0.02 -0.04 0.03 -0.03 0.00 27 6 0.06 -0.02 0.10 0.01 0.08 -0.00 0.00 -0.04 -0.03 28 6 0.15 0.04 0.13 0.02 0.12 0.01 -0.01 -0.02 -0.02 29 6 0.19 0.07 0.10 -0.02 0.06 -0.01 -0.01 0.02 0.02 30 6 0.13 0.03 0.03 -0.07 -0.05 -0.04 0.02 0.03 0.05 31 6 0.05 -0.02 0.01 -0.08 -0.08 -0.05 0.03 -0.00 0.04 32 1 0.05 -0.01 -0.28 -0.01 -0.14 0.03 -0.01 0.00 -0.01 33 1 -0.17 0.02 -0.00 0.14 -0.12 -0.15 -0.16 0.09 0.19 34 1 -0.11 -0.10 0.05 0.01 0.04 -0.01 0.02 -0.11 -0.05 35 1 -0.07 0.06 0.06 -0.02 -0.06 -0.01 0.03 -0.11 -0.10 36 1 -0.05 -0.01 0.05 0.04 0.13 0.06 0.01 0.34 0.06 37 1 0.02 -0.02 0.04 -0.10 -0.22 0.02 -0.13 -0.25 -0.02 38 1 0.09 0.02 -0.02 -0.13 -0.27 -0.00 -0.10 -0.20 -0.04 39 1 -0.03 0.01 -0.11 0.12 0.25 0.06 0.07 0.21 -0.02 40 1 -0.10 -0.04 -0.05 0.14 0.30 0.07 0.04 0.16 -0.00 41 1 0.03 -0.03 0.13 0.04 0.14 0.01 -0.00 -0.07 -0.06 42 1 0.26 0.11 0.12 -0.01 0.09 0.01 -0.02 0.04 0.02 43 1 0.16 0.05 0.00 -0.10 -0.10 -0.06 0.02 0.05 0.08 44 1 -0.02 -0.05 0.04 -0.01 0.03 -0.11 -0.01 -0.13 0.08 45 1 0.04 -0.02 0.03 -0.08 0.06 -0.06 0.04 -0.17 0.02 46 1 -0.18 -0.02 0.00 0.02 -0.04 0.07 0.07 -0.12 0.06 47 1 -0.19 0.05 0.03 0.03 -0.06 0.06 0.07 -0.10 -0.07 48 1 -0.17 0.03 0.03 0.02 -0.09 0.04 0.17 -0.14 -0.03 7 8 9 A A A Frequencies -- 62.5298 68.3926 77.2372 Red. masses -- 7.8316 5.3824 5.8638 Frc consts -- 0.0180 0.0148 0.0206 IR Inten -- 2.2679 0.0625 0.3696 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.09 0.02 -0.01 -0.03 -0.01 -0.07 -0.04 -0.09 2 9 -0.00 0.01 0.03 0.07 0.08 0.06 0.01 -0.05 0.10 3 9 -0.03 0.03 -0.01 -0.03 -0.06 -0.02 -0.03 0.03 -0.00 4 8 0.03 0.05 0.03 -0.01 -0.06 -0.01 0.08 0.05 0.07 5 7 0.02 0.05 -0.04 -0.04 -0.04 -0.04 0.03 0.02 0.03 6 7 -0.06 0.22 0.11 -0.11 0.13 0.10 0.05 0.04 0.02 7 7 0.09 -0.10 -0.17 -0.04 -0.08 -0.10 0.05 -0.05 -0.08 8 7 -0.01 -0.11 -0.01 -0.00 -0.01 -0.01 -0.04 0.06 0.06 9 7 0.11 0.29 0.09 -0.04 -0.13 -0.03 0.09 -0.03 -0.23 10 6 -0.01 0.12 0.03 -0.10 0.11 0.06 0.06 -0.01 -0.05 11 6 0.11 -0.14 -0.20 -0.01 -0.16 -0.15 0.03 -0.03 -0.03 12 6 0.02 0.05 -0.00 -0.02 -0.07 -0.01 0.03 0.01 0.06 13 6 0.02 0.03 0.02 -0.02 -0.07 -0.02 0.06 0.01 0.06 14 6 0.03 0.02 0.02 -0.01 -0.08 -0.03 0.09 -0.05 -0.00 15 6 0.04 0.02 0.02 0.01 -0.09 -0.01 0.26 -0.10 0.07 16 6 0.02 0.00 0.01 -0.02 -0.05 -0.02 -0.01 0.01 -0.00 17 6 -0.02 -0.03 -0.01 0.02 0.04 0.02 -0.11 0.01 -0.03 18 6 -0.04 -0.13 -0.03 0.02 0.04 0.01 -0.09 0.06 0.04 19 6 0.04 0.11 0.05 -0.01 -0.04 -0.01 0.01 0.01 -0.12 20 6 -0.07 -0.19 -0.03 0.03 0.08 0.01 -0.09 0.06 0.04 21 6 -0.08 -0.18 -0.03 0.03 0.06 0.01 -0.05 0.06 0.04 22 6 -0.06 -0.12 -0.01 0.02 0.04 0.01 -0.01 0.04 0.01 23 6 -0.03 -0.07 0.01 0.02 0.04 0.00 -0.04 0.04 -0.05 24 6 -0.05 -0.14 0.00 0.03 0.08 0.01 -0.09 0.04 -0.06 25 6 -0.07 -0.20 -0.02 0.04 0.10 0.01 -0.12 0.06 -0.01 26 6 -0.00 0.01 0.01 -0.01 -0.05 -0.01 0.04 0.01 0.06 27 6 -0.01 0.01 -0.00 -0.04 -0.10 -0.03 0.03 0.03 0.04 28 6 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 29 6 -0.03 0.02 0.01 0.09 0.15 0.08 -0.07 -0.06 0.03 30 6 -0.02 0.02 0.02 0.11 0.18 0.10 -0.06 -0.07 0.05 31 6 -0.01 0.01 0.02 0.05 0.07 0.05 -0.00 -0.04 0.07 32 1 -0.05 0.21 0.11 -0.15 0.22 0.14 0.07 -0.01 -0.08 33 1 0.19 -0.29 -0.34 0.05 -0.31 -0.27 0.02 -0.06 -0.03 34 1 -0.00 -0.01 0.01 -0.03 -0.08 -0.03 0.09 0.07 0.08 35 1 0.02 0.01 0.02 -0.01 -0.08 -0.05 0.07 -0.11 -0.12 36 1 -0.03 -0.02 -0.02 0.03 0.07 0.03 -0.15 -0.01 -0.06 37 1 -0.09 -0.19 -0.04 0.03 0.05 0.02 -0.03 0.06 0.08 38 1 -0.06 -0.08 -0.01 0.02 0.02 0.00 0.03 0.04 0.01 39 1 -0.03 -0.11 0.02 0.03 0.08 0.00 -0.11 0.03 -0.09 40 1 -0.07 -0.22 -0.02 0.05 0.11 0.01 -0.16 0.06 -0.02 41 1 -0.00 0.02 -0.01 -0.09 -0.19 -0.08 0.07 0.07 0.03 42 1 -0.04 0.03 0.02 0.13 0.24 0.11 -0.12 -0.09 0.01 43 1 -0.03 0.02 0.03 0.17 0.29 0.15 -0.10 -0.12 0.06 44 1 0.00 0.04 0.01 -0.05 -0.10 0.03 0.02 -0.01 0.07 45 1 0.05 0.07 0.01 0.03 -0.08 -0.01 0.06 0.00 0.06 46 1 0.05 0.03 0.01 0.00 -0.09 0.03 0.25 -0.06 0.23 47 1 0.05 0.01 0.02 0.00 -0.08 -0.03 0.26 -0.12 -0.01 48 1 0.03 0.02 0.02 0.05 -0.10 -0.01 0.40 -0.16 0.06 10 11 12 A A A Frequencies -- 88.2462 108.4329 138.5619 Red. masses -- 5.8804 5.7289 5.5098 Frc consts -- 0.0270 0.0397 0.0623 IR Inten -- 0.2430 0.0888 2.6032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.00 -0.01 -0.05 0.02 0.06 0.00 -0.06 2 9 -0.00 -0.12 0.02 -0.01 0.01 -0.10 0.02 0.04 -0.01 3 9 0.00 0.11 -0.05 -0.01 -0.02 -0.09 0.01 0.01 -0.02 4 8 0.00 -0.17 -0.08 0.00 0.03 -0.05 0.01 0.01 -0.02 5 7 0.15 -0.07 -0.06 -0.01 0.01 -0.08 -0.05 0.01 0.04 6 7 0.10 0.10 0.06 -0.04 -0.07 -0.07 -0.04 0.01 0.03 7 7 0.02 0.18 0.11 0.02 0.06 0.10 -0.03 -0.05 -0.04 8 7 -0.02 0.04 0.03 0.03 0.10 0.11 0.05 -0.08 -0.00 9 7 0.02 -0.02 -0.07 0.16 0.07 -0.07 0.24 -0.08 -0.22 10 6 0.02 0.24 0.16 -0.02 -0.04 0.04 -0.03 -0.03 -0.02 11 6 0.10 -0.02 -0.02 0.03 0.09 0.02 -0.05 -0.03 0.00 12 6 0.16 -0.08 -0.03 -0.03 0.05 -0.13 -0.03 -0.02 0.03 13 6 0.05 -0.08 -0.03 -0.02 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.03 0.02 0.02 -0.02 0.04 0.02 0.01 -0.02 15 6 -0.18 0.03 0.01 0.06 -0.11 0.16 -0.12 0.13 -0.19 16 6 -0.02 0.03 0.02 0.03 0.06 0.07 0.07 -0.08 -0.04 17 6 -0.04 -0.01 0.00 -0.03 -0.04 0.03 0.02 0.05 -0.01 18 6 -0.03 0.02 0.02 -0.01 0.04 0.08 0.01 -0.01 0.02 19 6 -0.00 0.00 -0.03 0.04 -0.02 0.01 0.01 -0.02 0.05 20 6 -0.03 0.02 0.02 -0.04 -0.01 0.09 -0.03 0.01 0.09 21 6 -0.02 0.02 0.02 -0.03 -0.05 0.09 -0.06 0.01 0.09 22 6 -0.01 0.01 0.01 -0.03 -0.07 0.07 -0.08 0.02 0.13 23 6 -0.02 0.01 -0.00 -0.04 -0.08 0.05 -0.07 0.01 0.16 24 6 -0.03 0.02 -0.01 -0.07 -0.09 0.05 -0.05 -0.00 0.16 25 6 -0.04 0.02 0.01 -0.07 -0.06 0.07 -0.02 -0.01 0.13 26 6 0.02 -0.07 -0.03 -0.03 -0.04 -0.09 0.02 0.03 -0.00 27 6 0.02 -0.01 -0.05 -0.04 -0.06 -0.11 0.02 0.04 -0.01 28 6 -0.01 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.01 -0.02 0.08 0.15 -0.02 -0.01 -0.03 -0.04 30 6 -0.05 -0.07 0.00 0.08 0.15 -0.02 -0.01 -0.02 -0.03 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.02 -0.01 32 1 -0.04 0.39 0.27 -0.04 -0.09 0.08 -0.01 -0.04 -0.05 33 1 0.13 -0.12 -0.10 0.06 0.16 0.03 -0.06 -0.04 0.01 34 1 -0.00 -0.17 -0.07 0.07 0.14 -0.01 0.02 -0.01 -0.03 35 1 0.02 0.10 0.06 -0.01 -0.07 -0.01 0.02 0.07 0.11 36 1 -0.05 -0.04 -0.00 -0.06 -0.10 0.00 -0.00 0.12 -0.01 37 1 -0.02 0.02 0.03 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.00 0.01 0.01 -0.02 -0.07 0.08 -0.12 0.03 0.12 39 1 -0.03 0.02 -0.02 -0.09 -0.10 0.03 -0.05 -0.01 0.19 40 1 -0.05 0.02 0.00 -0.08 -0.05 0.07 0.01 -0.02 0.14 41 1 0.05 0.01 -0.07 -0.08 -0.12 -0.13 0.03 0.05 -0.00 42 1 -0.08 0.01 -0.01 0.14 0.24 0.02 -0.03 -0.06 -0.05 43 1 -0.08 -0.10 0.02 0.13 0.23 0.01 -0.02 -0.04 -0.04 44 1 0.15 -0.07 0.02 0.01 0.06 -0.21 -0.05 -0.04 0.04 45 1 0.21 -0.09 -0.02 -0.10 0.10 -0.12 -0.02 -0.05 0.02 46 1 -0.23 -0.06 -0.04 0.05 -0.09 0.25 -0.05 0.14 -0.45 47 1 -0.24 0.11 0.04 0.05 -0.10 0.18 -0.06 0.08 -0.10 48 1 -0.21 0.04 0.01 0.10 -0.22 0.13 -0.35 0.28 -0.15 13 14 15 A A A Frequencies -- 155.7630 161.2240 177.7574 Red. masses -- 8.6665 7.4745 7.5329 Frc consts -- 0.1239 0.1145 0.1402 IR Inten -- 6.1835 0.3235 1.7293 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 -0.01 -0.02 0.05 0.07 0.02 -0.04 -0.02 2 9 0.15 0.26 0.07 0.09 0.29 -0.01 -0.20 0.10 -0.12 3 9 0.10 0.15 0.04 0.09 0.13 0.05 0.02 -0.13 0.24 4 8 -0.01 -0.06 -0.07 -0.03 -0.00 -0.06 -0.08 -0.02 -0.10 5 7 -0.05 -0.06 0.05 0.02 -0.02 -0.04 0.14 -0.09 -0.05 6 7 -0.04 -0.01 0.04 0.00 -0.01 -0.02 0.14 0.01 -0.01 7 7 -0.09 -0.06 -0.04 0.01 0.02 0.02 0.03 0.09 0.03 8 7 0.05 0.20 0.05 -0.07 -0.14 -0.02 0.02 -0.02 -0.06 9 7 0.04 0.20 0.09 -0.00 -0.18 -0.07 0.09 0.05 -0.06 10 6 -0.06 -0.01 -0.00 -0.00 0.02 0.02 0.07 0.11 0.03 11 6 -0.08 -0.09 -0.00 0.02 -0.01 -0.02 0.08 -0.04 -0.02 12 6 -0.02 -0.10 0.04 0.01 -0.00 -0.03 0.08 -0.03 0.05 13 6 -0.00 -0.04 -0.03 -0.03 0.00 -0.03 -0.08 0.02 0.00 14 6 -0.01 -0.02 -0.02 -0.02 -0.02 0.02 -0.03 -0.05 -0.05 15 6 -0.05 -0.06 0.04 0.08 -0.11 0.13 0.16 -0.05 -0.05 16 6 0.00 0.05 0.01 -0.04 -0.00 0.03 -0.01 -0.07 -0.06 17 6 0.06 0.11 0.04 -0.06 -0.15 -0.01 0.07 0.08 0.00 18 6 0.08 0.21 0.05 -0.07 -0.20 -0.03 0.06 0.06 -0.03 19 6 -0.01 -0.07 -0.02 0.03 0.05 0.05 -0.04 -0.03 0.03 20 6 0.06 0.12 0.02 -0.04 -0.13 -0.00 0.04 0.05 -0.01 21 6 0.03 0.00 0.02 -0.02 -0.02 0.01 -0.01 0.03 -0.02 22 6 -0.03 -0.16 -0.03 0.03 0.12 0.05 -0.07 -0.03 0.01 23 6 -0.05 -0.19 -0.05 0.06 0.15 0.08 -0.07 -0.06 0.04 24 6 -0.05 -0.14 -0.05 0.06 0.10 0.08 -0.02 -0.05 0.05 25 6 0.00 0.02 -0.01 0.01 -0.04 0.04 0.04 0.01 0.02 26 6 0.01 0.01 -0.02 -0.05 0.01 -0.05 -0.16 0.08 0.03 27 6 0.02 0.02 -0.02 -0.04 0.00 -0.04 -0.14 0.04 0.11 28 6 0.01 -0.00 -0.03 -0.00 0.00 -0.04 -0.04 -0.02 0.11 29 6 -0.08 -0.17 -0.10 -0.05 -0.12 -0.12 0.02 -0.00 0.02 30 6 -0.06 -0.13 -0.09 -0.04 -0.07 -0.12 -0.03 0.04 -0.04 31 6 0.03 0.04 -0.01 -0.00 0.06 -0.06 -0.14 0.08 -0.03 32 1 -0.05 0.03 -0.02 -0.02 0.04 0.05 0.05 0.20 0.07 33 1 -0.10 -0.14 -0.01 0.04 -0.01 -0.04 0.07 -0.09 -0.04 34 1 0.03 -0.02 -0.05 -0.02 -0.03 -0.07 -0.05 -0.07 -0.12 35 1 -0.00 -0.00 -0.04 -0.03 -0.07 -0.05 -0.07 -0.13 -0.09 36 1 0.07 0.07 0.04 -0.06 -0.15 -0.01 0.09 0.13 0.03 37 1 0.06 0.04 0.04 -0.04 -0.06 -0.02 -0.01 0.06 -0.05 38 1 -0.03 -0.21 -0.03 0.03 0.18 0.05 -0.11 -0.04 -0.00 39 1 -0.08 -0.18 -0.08 0.08 0.14 0.10 -0.02 -0.07 0.08 40 1 0.01 0.08 -0.01 0.01 -0.10 0.03 0.08 0.02 0.03 41 1 0.04 0.06 -0.00 -0.03 0.03 -0.02 -0.18 0.03 0.16 42 1 -0.13 -0.25 -0.14 -0.07 -0.17 -0.14 0.07 -0.03 0.02 43 1 -0.08 -0.17 -0.10 -0.04 -0.09 -0.14 0.01 0.04 -0.12 44 1 -0.05 -0.12 0.11 0.01 0.01 -0.00 0.10 0.04 0.14 45 1 0.04 -0.16 0.02 0.03 -0.01 -0.03 0.16 -0.04 0.05 46 1 -0.10 -0.12 0.12 0.01 -0.14 0.36 0.15 -0.01 0.08 47 1 -0.10 0.02 0.01 0.01 -0.05 0.04 0.16 -0.09 -0.19 48 1 0.05 -0.10 0.02 0.29 -0.22 0.10 0.30 -0.05 -0.05 16 17 18 A A A Frequencies -- 192.3229 203.8915 223.4157 Red. masses -- 4.2031 4.2073 1.6655 Frc consts -- 0.0916 0.1031 0.0490 IR Inten -- 1.2007 3.4829 0.1460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.03 -0.04 -0.02 -0.03 -0.04 -0.03 0.02 2 9 -0.07 -0.05 -0.14 -0.03 0.05 -0.09 0.02 -0.01 0.00 3 9 -0.03 -0.08 -0.08 0.00 -0.00 -0.02 -0.02 -0.00 -0.04 4 8 0.02 -0.03 -0.09 0.02 0.01 -0.03 -0.03 -0.01 0.03 5 7 -0.02 -0.02 0.16 0.02 -0.02 0.02 0.00 0.02 -0.04 6 7 0.05 0.03 0.11 0.04 0.01 0.02 -0.02 0.01 -0.02 7 7 -0.07 -0.07 -0.07 -0.00 0.00 -0.01 0.03 0.01 0.01 8 7 0.00 0.05 0.02 -0.05 -0.08 0.08 -0.05 -0.06 -0.02 9 7 0.00 -0.02 -0.01 -0.07 -0.02 0.15 0.03 0.00 0.03 10 6 0.01 0.01 -0.04 0.02 0.02 -0.00 0.00 -0.00 0.00 11 6 -0.09 -0.09 0.06 0.00 -0.02 0.01 0.03 0.03 -0.02 12 6 0.04 -0.10 0.14 0.02 -0.02 0.03 -0.01 0.04 -0.03 13 6 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 14 6 0.01 0.05 0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.03 -0.01 0.10 0.05 0.05 -0.11 0.01 0.02 -0.07 16 6 -0.00 0.07 0.03 0.00 -0.09 0.01 -0.05 -0.06 -0.02 17 6 -0.01 -0.06 -0.01 -0.09 0.08 0.05 0.00 0.05 0.04 18 6 -0.00 -0.02 -0.00 -0.09 0.01 0.11 -0.01 0.01 0.01 19 6 0.00 0.01 0.01 0.11 -0.02 -0.04 0.02 -0.03 0.02 20 6 -0.00 -0.02 -0.01 -0.08 -0.01 0.11 0.01 0.02 0.02 21 6 -0.00 -0.01 -0.00 0.04 -0.06 0.14 0.02 0.00 0.02 22 6 0.00 0.01 0.01 0.15 -0.05 0.04 0.02 -0.02 0.02 23 6 0.01 0.02 0.01 0.13 -0.01 -0.06 0.01 -0.03 0.01 24 6 0.01 0.01 0.01 0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 0.00 -0.01 0.00 -0.10 0.02 0.03 0.01 0.01 0.02 26 6 0.03 0.10 0.00 -0.02 0.04 -0.02 0.03 0.02 0.01 27 6 0.05 0.14 0.00 -0.01 0.04 -0.02 0.04 0.04 0.01 28 6 0.03 0.05 -0.04 0.00 0.02 -0.03 0.01 0.02 -0.01 29 6 0.04 0.04 -0.05 0.01 0.01 -0.05 -0.00 -0.01 -0.01 30 6 0.03 0.04 -0.06 0.01 0.02 -0.06 0.00 -0.00 0.00 31 6 0.01 0.04 -0.05 -0.01 0.04 -0.05 0.02 0.01 0.00 32 1 0.05 0.06 -0.12 0.02 0.05 -0.01 -0.01 -0.02 0.02 33 1 -0.16 -0.15 0.09 -0.01 -0.05 0.01 0.05 0.05 -0.03 34 1 0.05 -0.07 -0.10 0.05 0.04 -0.02 -0.07 -0.03 0.02 35 1 0.03 0.06 -0.01 0.01 -0.04 0.05 -0.02 -0.01 -0.03 36 1 -0.02 -0.12 -0.03 -0.13 0.17 0.06 0.02 0.10 0.06 37 1 -0.01 -0.01 -0.01 0.05 -0.12 0.24 0.03 -0.00 0.04 38 1 -0.00 0.03 0.01 0.24 -0.08 0.06 0.02 -0.03 0.02 39 1 0.01 0.01 0.02 -0.03 0.05 -0.19 -0.00 -0.01 -0.00 40 1 0.01 -0.02 0.00 -0.19 0.04 0.01 0.01 0.02 0.02 41 1 0.06 0.15 0.01 -0.01 0.05 -0.02 0.05 0.05 0.01 42 1 0.02 0.00 -0.07 0.01 -0.00 -0.06 -0.02 -0.03 -0.02 43 1 0.01 0.00 -0.08 0.01 0.01 -0.07 -0.01 -0.02 0.00 44 1 -0.02 -0.12 0.25 0.02 -0.02 0.06 -0.00 0.04 -0.06 45 1 0.10 -0.23 0.10 0.05 -0.06 0.02 -0.03 0.07 -0.02 46 1 -0.22 -0.21 0.37 0.23 0.22 -0.39 -0.25 -0.26 0.28 47 1 -0.22 0.21 -0.10 0.23 -0.15 0.03 -0.25 0.28 -0.48 48 1 0.33 -0.07 0.08 -0.27 0.16 -0.08 0.56 0.07 -0.05 19 20 21 A A A Frequencies -- 231.1102 259.3161 278.3012 Red. masses -- 3.4082 5.2501 7.7798 Frc consts -- 0.1073 0.2080 0.3550 IR Inten -- 1.4302 0.0560 1.0711 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 0.00 0.03 -0.04 -0.12 0.11 -0.12 2 9 0.04 -0.02 -0.03 0.02 -0.01 0.06 0.01 -0.06 0.04 3 9 -0.02 0.03 -0.11 -0.06 -0.13 -0.02 0.02 0.05 0.02 4 8 -0.05 -0.00 0.05 -0.08 -0.09 -0.03 -0.11 -0.05 0.03 5 7 0.02 -0.01 0.03 -0.01 -0.07 -0.17 0.01 -0.03 0.05 6 7 0.04 0.01 0.02 -0.08 -0.07 -0.09 0.03 -0.00 0.03 7 7 0.00 0.01 -0.01 -0.01 0.02 0.05 -0.04 -0.01 -0.01 8 7 -0.09 -0.04 -0.05 0.01 0.08 0.01 -0.07 0.22 -0.05 9 7 0.04 0.03 -0.04 0.02 -0.04 0.03 0.16 -0.12 0.13 10 6 0.03 0.02 -0.01 -0.08 -0.01 0.04 0.01 0.01 -0.01 11 6 0.00 -0.01 0.01 0.03 -0.02 -0.10 -0.03 -0.04 0.03 12 6 0.01 0.00 0.03 -0.03 -0.02 -0.06 -0.00 0.00 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.02 -0.02 -0.04 0.03 -0.01 14 6 -0.06 -0.01 -0.01 -0.03 -0.01 -0.03 -0.06 0.09 -0.08 15 6 0.12 0.01 -0.03 -0.01 -0.07 0.04 0.13 0.08 -0.06 16 6 -0.12 -0.03 -0.00 0.01 0.06 -0.01 -0.09 0.17 -0.07 17 6 0.03 -0.01 0.08 -0.02 -0.02 -0.04 -0.09 -0.01 -0.14 18 6 0.02 -0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.07 -0.07 19 6 -0.05 -0.02 0.02 0.04 0.01 0.03 0.15 -0.06 0.17 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.05 21 6 0.01 0.04 -0.05 0.01 -0.04 0.01 0.08 -0.06 -0.02 22 6 -0.05 -0.00 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.04 0.02 0.04 0.01 0.03 0.13 -0.04 0.14 24 6 0.00 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.02 -0.00 -0.00 -0.03 0.02 0.06 -0.07 0.07 26 6 0.04 0.01 -0.01 0.07 0.12 0.05 -0.01 -0.05 -0.02 27 6 0.06 0.04 -0.02 0.17 0.30 0.15 -0.06 -0.15 -0.05 28 6 0.03 0.03 -0.04 0.06 0.10 0.07 -0.02 -0.06 -0.01 29 6 0.01 0.01 -0.04 -0.02 -0.04 0.01 0.01 0.01 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.05 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 0.03 0.04 -0.02 -0.13 0.01 0.14 0.02 0.04 -0.04 33 1 -0.01 -0.03 0.02 0.09 -0.02 -0.15 -0.07 -0.06 0.05 34 1 -0.12 -0.06 0.02 -0.08 -0.05 -0.01 -0.20 -0.08 0.02 35 1 -0.07 -0.05 -0.07 -0.05 -0.04 -0.05 -0.06 0.05 -0.17 36 1 0.10 0.00 0.12 -0.04 -0.05 -0.06 -0.12 -0.09 -0.18 37 1 0.01 0.08 -0.08 0.00 -0.05 0.02 0.07 -0.09 0.00 38 1 -0.10 0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 39 1 0.01 -0.03 0.07 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.10 0.02 0.00 0.00 -0.05 0.02 0.15 -0.13 0.08 41 1 0.07 0.05 -0.03 0.21 0.38 0.19 -0.09 -0.20 -0.06 42 1 -0.01 -0.01 -0.05 -0.12 -0.22 -0.07 0.05 0.09 0.06 43 1 0.01 -0.01 -0.02 -0.05 -0.08 -0.02 0.01 0.02 0.03 44 1 0.02 0.03 0.06 -0.03 -0.02 -0.08 0.02 0.04 0.05 45 1 0.02 -0.02 0.02 0.01 0.05 -0.04 -0.02 -0.04 0.00 46 1 0.39 0.34 -0.28 0.13 0.11 -0.09 0.20 0.20 0.01 47 1 0.40 -0.33 0.19 0.13 -0.20 0.25 0.20 -0.03 -0.14 48 1 -0.27 0.03 -0.03 -0.26 -0.13 0.02 0.18 0.08 -0.06 22 23 24 A A A Frequencies -- 289.5266 297.8318 308.5790 Red. masses -- 6.0350 4.3033 6.8175 Frc consts -- 0.2981 0.2249 0.3825 IR Inten -- 0.3410 0.6941 3.8134 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 0.09 -0.03 -0.07 -0.09 0.04 0.01 -0.06 2 9 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.05 -0.09 3 9 0.01 0.01 -0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.11 4 8 -0.01 -0.01 -0.01 -0.04 -0.00 0.04 -0.00 0.23 0.32 5 7 0.01 -0.06 -0.03 0.00 0.11 0.08 0.11 -0.27 -0.05 6 7 -0.01 -0.04 -0.02 0.04 0.09 0.05 0.14 -0.13 -0.03 7 7 -0.04 0.00 0.01 0.07 0.00 -0.03 -0.13 0.04 0.02 8 7 0.07 0.18 0.07 -0.02 -0.05 -0.06 0.02 -0.02 -0.01 9 7 -0.10 -0.11 -0.08 0.01 -0.07 0.01 0.00 -0.00 0.00 10 6 -0.03 0.00 0.01 0.07 0.00 -0.03 -0.01 0.08 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.08 0.05 -0.04 -0.21 -0.03 12 6 -0.00 -0.02 -0.01 0.00 0.05 0.03 -0.05 0.04 0.01 13 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.06 0.04 0.06 14 6 -0.00 0.01 0.00 -0.04 -0.04 -0.03 -0.02 -0.00 0.01 15 6 0.11 0.11 -0.12 -0.14 -0.17 0.13 -0.09 -0.03 0.05 16 6 0.01 0.03 0.03 -0.03 -0.06 -0.05 0.03 -0.01 -0.01 17 6 0.10 0.13 0.11 0.05 0.23 0.03 0.01 0.03 -0.03 18 6 0.08 0.13 0.05 0.02 0.08 -0.02 0.01 0.00 -0.01 19 6 0.03 0.22 -0.00 0.05 0.06 0.05 0.00 -0.00 0.00 20 6 -0.03 -0.11 -0.03 0.00 -0.03 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.04 0.00 0.00 -0.01 22 6 -0.05 0.02 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.04 0.22 0.00 0.05 0.07 0.04 0.00 -0.00 0.00 24 6 -0.01 0.00 -0.01 0.01 -0.02 0.03 0.00 -0.00 0.00 25 6 -0.08 -0.19 -0.06 -0.00 -0.09 -0.01 0.01 -0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.02 -0.01 0.01 28 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.02 31 6 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.04 0.04 0.03 0.10 -0.05 -0.08 -0.03 0.27 0.05 33 1 -0.02 -0.07 -0.03 0.02 0.11 0.08 -0.11 -0.33 -0.03 34 1 0.04 0.06 0.02 -0.11 -0.07 0.01 -0.14 0.21 0.31 35 1 -0.01 0.00 0.01 -0.05 -0.05 -0.04 -0.03 0.00 0.04 36 1 0.13 0.08 0.12 0.07 0.36 0.07 -0.01 0.05 -0.04 37 1 -0.17 -0.27 -0.10 -0.05 -0.14 -0.05 -0.00 -0.00 -0.01 38 1 -0.05 0.03 -0.02 -0.04 0.01 -0.01 -0.00 0.00 -0.00 39 1 0.00 -0.01 0.03 0.01 -0.03 0.04 0.00 -0.01 0.00 40 1 -0.12 -0.28 -0.07 0.01 -0.14 -0.01 0.01 -0.00 -0.00 41 1 -0.01 -0.04 -0.01 0.02 0.03 0.01 0.03 0.01 0.03 42 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.04 0.00 -0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 44 1 0.01 -0.01 -0.01 0.00 0.05 0.03 0.12 0.23 -0.05 45 1 -0.01 -0.01 -0.01 -0.01 0.04 0.03 -0.18 0.10 0.02 46 1 0.08 0.08 -0.06 -0.11 -0.13 0.10 -0.15 -0.11 0.12 47 1 0.08 0.09 -0.36 -0.11 -0.15 0.40 -0.16 0.06 0.06 48 1 0.29 0.26 -0.07 -0.33 -0.36 0.07 -0.02 -0.08 0.04 25 26 27 A A A Frequencies -- 320.6429 341.3217 387.9374 Red. masses -- 6.8494 9.2873 4.4890 Frc consts -- 0.4149 0.6375 0.3980 IR Inten -- 1.7295 5.1349 3.4534 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.01 0.05 0.06 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.00 -0.03 0.07 0.20 -0.24 0.30 -0.01 -0.06 -0.01 3 9 0.04 -0.08 0.10 0.10 -0.09 0.09 0.02 0.05 -0.01 4 8 0.33 0.29 -0.13 -0.20 0.19 -0.19 -0.01 -0.02 -0.06 5 7 0.01 -0.06 -0.05 0.05 -0.07 0.07 -0.02 -0.03 -0.09 6 7 -0.01 -0.05 -0.04 0.10 -0.00 0.05 -0.08 -0.06 -0.07 7 7 -0.03 0.01 0.02 -0.04 0.01 -0.02 -0.03 -0.00 0.04 8 7 -0.10 0.02 -0.04 0.03 -0.08 -0.02 -0.02 -0.14 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 0.00 0.02 0.01 -0.00 10 6 -0.03 -0.00 0.02 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.00 -0.04 -0.03 -0.03 -0.08 0.04 -0.01 -0.02 -0.07 12 6 0.02 -0.05 -0.03 -0.06 0.10 0.01 0.03 -0.05 0.08 13 6 0.11 -0.01 -0.04 -0.20 0.16 -0.11 0.02 0.06 0.04 14 6 0.08 -0.03 -0.03 -0.12 0.03 -0.02 0.01 0.17 0.12 15 6 -0.12 -0.03 -0.03 -0.00 -0.02 0.05 0.07 0.18 0.20 16 6 -0.11 0.01 -0.02 0.03 -0.03 -0.01 0.02 0.02 0.04 17 6 -0.02 0.06 0.04 0.03 -0.01 0.00 0.01 0.17 0.04 18 6 -0.03 0.03 -0.02 0.01 -0.03 -0.00 -0.02 -0.03 -0.00 19 6 0.03 -0.01 0.07 0.01 -0.00 -0.05 -0.03 -0.03 0.01 20 6 0.02 -0.01 -0.06 -0.04 0.01 0.06 0.01 -0.03 -0.03 21 6 0.03 -0.02 -0.06 -0.02 0.00 0.07 0.01 0.01 -0.03 22 6 0.00 0.00 -0.02 0.01 -0.01 0.03 0.00 0.03 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.04 -0.03 0.02 -0.03 0.02 0.00 0.01 25 6 0.04 -0.03 -0.00 -0.06 0.03 0.02 0.04 0.01 -0.01 26 6 -0.00 0.01 -0.02 -0.02 0.06 -0.12 0.02 0.05 0.02 27 6 -0.01 0.04 -0.01 -0.01 0.03 -0.06 -0.02 -0.06 -0.02 28 6 -0.01 0.02 -0.00 0.02 0.01 -0.05 -0.02 -0.07 -0.02 29 6 -0.01 0.02 -0.00 0.01 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.02 0.01 0.01 -0.04 0.06 -0.09 0.04 0.04 0.02 31 6 -0.02 -0.00 0.01 0.00 0.03 -0.09 0.04 0.06 0.03 32 1 -0.05 0.02 0.05 0.06 0.13 -0.04 -0.11 -0.03 0.09 33 1 0.01 -0.06 -0.05 -0.09 -0.14 0.06 0.04 -0.02 -0.10 34 1 0.49 0.30 -0.13 -0.07 0.21 -0.17 0.04 -0.05 -0.07 35 1 0.17 0.08 -0.09 -0.24 -0.12 0.06 0.02 0.19 0.16 36 1 0.02 0.09 0.07 0.04 0.02 0.02 0.01 0.32 0.07 37 1 0.02 -0.02 -0.07 -0.01 -0.01 0.10 0.01 0.01 -0.04 38 1 -0.05 0.03 -0.03 0.06 -0.03 0.04 -0.00 0.06 -0.02 39 1 0.03 -0.03 0.06 -0.04 0.02 -0.06 0.03 0.01 0.02 40 1 0.09 -0.06 0.00 -0.10 0.06 0.02 0.07 0.03 -0.00 41 1 0.01 0.07 -0.02 -0.01 0.03 -0.05 -0.04 -0.08 -0.02 42 1 -0.04 0.03 -0.00 0.02 0.03 -0.07 -0.02 -0.08 -0.03 43 1 -0.02 0.01 0.01 -0.01 0.07 -0.14 0.04 0.05 0.01 44 1 -0.01 -0.07 0.01 0.06 0.27 0.12 -0.08 -0.12 0.27 45 1 0.06 -0.09 -0.03 -0.10 -0.02 -0.03 0.27 -0.14 0.07 46 1 -0.15 -0.13 -0.14 -0.01 0.02 0.18 0.11 0.27 0.27 47 1 -0.16 0.05 0.08 -0.00 -0.03 0.01 0.12 0.12 0.21 48 1 -0.23 -0.04 -0.03 0.09 -0.09 0.03 0.09 0.11 0.18 28 29 30 A A A Frequencies -- 397.1125 408.0240 411.4424 Red. masses -- 5.7018 4.2450 2.9694 Frc consts -- 0.5298 0.4164 0.2962 IR Inten -- 3.0847 6.3640 0.0305 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.01 2 9 -0.06 -0.13 -0.05 0.04 -0.04 -0.01 -0.01 0.00 -0.00 3 9 0.06 0.11 0.03 0.04 -0.07 0.18 -0.00 0.01 -0.01 4 8 -0.01 0.05 0.04 0.03 -0.13 0.12 0.00 0.00 -0.01 5 7 -0.00 0.02 -0.03 0.01 -0.02 0.05 0.00 -0.00 0.01 6 7 -0.01 0.01 -0.02 0.03 -0.00 0.04 0.00 0.00 0.00 7 7 0.03 0.01 0.01 -0.04 -0.01 -0.02 -0.00 0.00 -0.00 8 7 0.01 0.06 -0.00 -0.02 -0.02 0.04 -0.00 0.00 0.00 9 7 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 11 6 0.03 0.03 -0.02 -0.04 -0.03 0.03 -0.00 -0.00 0.00 12 6 0.00 -0.03 0.07 -0.01 0.05 -0.13 -0.00 0.01 -0.01 13 6 -0.03 0.00 0.00 0.09 -0.05 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.08 -0.07 0.06 0.02 0.03 -0.00 -0.01 -0.00 15 6 -0.06 -0.11 -0.07 0.02 0.04 0.02 -0.00 -0.01 -0.01 16 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.00 0.00 0.00 17 6 0.01 -0.08 -0.02 -0.02 0.05 0.03 -0.00 -0.01 -0.00 18 6 0.02 0.02 -0.01 -0.03 -0.01 0.03 -0.00 -0.00 -0.00 19 6 0.02 0.02 -0.01 -0.03 -0.02 0.02 -0.01 -0.00 -0.00 20 6 -0.01 0.02 0.02 0.02 -0.03 -0.03 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.03 0.01 -0.00 -0.04 -0.09 -0.19 -0.02 22 6 -0.00 -0.02 0.01 0.00 0.03 -0.01 0.09 0.19 0.02 23 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.09 -0.19 -0.02 25 6 -0.03 -0.01 0.01 0.04 0.00 -0.02 0.09 0.19 0.02 26 6 0.05 0.10 0.04 0.03 -0.01 -0.01 -0.00 -0.00 0.00 27 6 -0.03 -0.05 -0.02 -0.05 0.10 -0.10 0.01 -0.00 0.01 28 6 -0.09 -0.17 -0.07 -0.11 0.07 -0.11 0.01 -0.01 0.01 29 6 -0.12 -0.23 -0.10 -0.12 0.04 -0.17 0.00 -0.01 0.01 30 6 0.12 0.22 0.08 -0.01 0.10 0.00 0.01 0.00 0.01 31 6 0.13 0.23 0.09 0.05 0.04 -0.01 -0.00 0.00 0.01 32 1 0.00 -0.03 0.02 0.02 0.05 -0.05 0.00 0.00 -0.00 33 1 0.06 0.05 -0.03 -0.08 -0.06 0.05 -0.00 -0.00 0.01 34 1 -0.07 -0.02 0.01 -0.13 -0.16 0.11 0.01 0.01 -0.01 35 1 -0.03 -0.11 -0.09 0.08 0.06 0.03 -0.00 -0.01 -0.00 36 1 0.01 -0.16 -0.04 -0.04 0.09 0.03 -0.00 0.02 0.01 37 1 -0.01 -0.01 0.04 0.01 0.01 -0.06 -0.20 -0.41 -0.05 38 1 0.00 -0.05 0.01 -0.01 0.06 -0.02 0.19 0.40 0.05 39 1 -0.02 -0.01 -0.02 0.04 -0.00 0.03 -0.20 -0.41 -0.05 40 1 -0.05 -0.02 0.01 0.08 0.01 -0.01 0.19 0.40 0.05 41 1 -0.02 -0.03 -0.00 0.04 0.14 -0.21 0.00 -0.00 0.02 42 1 -0.20 -0.39 -0.17 -0.21 0.02 -0.18 0.00 -0.02 0.01 43 1 0.17 0.30 0.10 -0.05 0.12 0.11 0.01 0.01 0.00 44 1 -0.07 -0.05 0.23 0.13 0.08 -0.48 0.01 0.01 -0.03 45 1 0.18 -0.09 0.07 -0.37 0.23 -0.11 -0.03 0.02 -0.01 46 1 -0.07 -0.15 -0.11 0.02 0.03 -0.01 -0.00 -0.01 -0.01 47 1 -0.08 -0.08 -0.04 0.02 0.04 0.02 -0.00 -0.00 -0.01 48 1 -0.09 -0.11 -0.07 0.00 0.06 0.03 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 413.7316 435.9325 467.1632 Red. masses -- 2.8939 4.8416 10.3419 Frc consts -- 0.2919 0.5421 1.3298 IR Inten -- 3.1947 5.8692 4.6187 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.00 -0.00 0.02 -0.06 0.00 -0.02 0.01 2 9 0.07 -0.02 0.01 0.02 -0.01 0.02 -0.31 0.07 0.23 3 9 0.01 -0.05 0.06 -0.00 0.02 -0.05 0.35 -0.12 -0.19 4 8 -0.02 0.02 0.15 -0.06 0.02 -0.04 -0.01 -0.02 0.13 5 7 -0.02 0.03 -0.07 0.00 0.02 0.01 -0.00 -0.00 -0.00 6 7 -0.06 0.00 -0.05 0.01 0.02 0.01 -0.00 -0.00 0.00 7 7 0.04 0.01 0.03 0.03 0.01 -0.00 -0.01 -0.00 0.00 8 7 0.00 0.03 0.01 0.00 0.07 0.22 -0.01 0.02 0.01 9 7 -0.00 -0.00 -0.00 0.03 0.05 -0.04 0.00 0.02 -0.00 10 6 -0.02 -0.03 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.04 0.05 -0.04 0.02 0.02 0.01 -0.01 -0.00 0.00 12 6 0.04 -0.10 0.14 -0.01 -0.00 0.04 0.01 -0.02 -0.02 13 6 -0.01 0.00 0.03 -0.08 -0.00 -0.00 0.04 0.00 -0.04 14 6 -0.01 -0.02 -0.01 0.00 -0.12 0.05 0.03 0.01 -0.03 15 6 -0.02 -0.03 -0.02 -0.01 -0.05 -0.08 -0.00 -0.01 -0.01 16 6 -0.00 -0.01 -0.00 0.06 -0.06 0.08 0.00 0.03 -0.00 17 6 -0.00 -0.03 -0.01 -0.13 0.07 0.08 0.01 0.03 0.02 18 6 0.01 0.01 0.01 -0.10 -0.02 0.14 0.00 -0.01 0.00 19 6 0.00 0.01 0.00 -0.14 -0.09 0.06 -0.03 -0.05 -0.02 20 6 0.01 0.01 0.00 0.04 -0.15 -0.10 -0.02 -0.06 0.00 21 6 -0.01 -0.02 -0.00 0.06 0.01 -0.12 -0.00 -0.01 0.01 22 6 0.00 0.01 0.00 0.01 0.09 -0.05 0.02 0.03 0.01 23 6 0.00 0.01 -0.00 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 24 6 -0.01 -0.02 -0.00 0.11 0.04 0.02 0.02 0.03 0.00 25 6 0.01 0.01 -0.00 0.13 -0.04 -0.08 -0.00 -0.01 0.00 26 6 0.00 0.01 -0.00 -0.04 -0.01 -0.02 -0.05 0.09 -0.05 27 6 -0.06 0.02 -0.07 0.01 0.01 0.03 -0.06 0.08 -0.18 28 6 -0.03 0.08 -0.05 0.02 -0.02 0.01 0.23 -0.01 -0.24 29 6 0.01 0.12 -0.08 0.02 -0.04 -0.00 0.06 -0.01 0.01 30 6 -0.05 -0.04 -0.08 0.02 0.03 -0.02 -0.01 -0.08 0.09 31 6 0.00 -0.03 -0.06 -0.02 0.01 -0.03 -0.22 0.09 0.17 32 1 -0.04 -0.08 0.06 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 33 1 0.10 0.10 -0.07 0.02 0.03 0.01 -0.01 0.00 0.01 34 1 -0.15 -0.03 0.12 0.19 0.36 0.10 -0.34 -0.29 0.02 35 1 -0.01 -0.03 -0.01 -0.06 -0.17 0.11 0.03 0.01 -0.03 36 1 -0.01 -0.05 -0.02 -0.26 0.08 0.01 0.01 0.03 0.02 37 1 -0.02 -0.04 -0.01 0.08 0.12 -0.21 0.01 0.02 0.01 38 1 0.01 0.02 0.00 -0.01 0.21 -0.05 0.05 0.07 0.02 39 1 -0.02 -0.05 -0.00 0.19 0.12 0.13 0.04 0.08 0.01 40 1 0.01 0.02 0.00 0.22 0.00 -0.06 0.01 0.02 0.01 41 1 -0.04 -0.02 -0.15 0.01 0.04 0.08 -0.18 0.01 -0.05 42 1 0.02 0.19 -0.05 0.04 -0.07 -0.01 -0.23 0.13 0.03 43 1 -0.10 -0.08 -0.05 0.06 0.07 -0.04 0.06 -0.11 -0.11 44 1 -0.15 -0.19 0.54 -0.04 0.01 0.14 -0.00 -0.02 0.03 45 1 0.48 -0.29 0.12 0.07 -0.05 0.03 0.04 -0.06 -0.03 46 1 -0.03 -0.05 -0.03 -0.04 -0.12 -0.16 -0.01 -0.03 -0.02 47 1 -0.03 -0.01 -0.03 -0.06 -0.02 -0.19 -0.01 0.01 0.02 48 1 -0.01 -0.02 -0.02 0.01 0.11 -0.03 -0.02 -0.03 -0.01 34 35 36 A A A Frequencies -- 473.2103 481.9363 507.8558 Red. masses -- 5.2170 3.0757 1.3160 Frc consts -- 0.6883 0.4209 0.2000 IR Inten -- 7.2623 16.3885 160.4820 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.01 0.01 -0.01 0.01 0.00 0.01 2 9 -0.02 0.02 0.04 -0.01 -0.04 -0.01 -0.02 0.00 -0.02 3 9 0.05 -0.01 -0.04 -0.02 -0.00 -0.00 0.02 -0.01 0.00 4 8 -0.02 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 -0.05 -0.01 5 7 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 6 7 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 8 7 -0.03 -0.11 0.06 -0.02 -0.02 0.05 0.01 -0.00 -0.02 9 7 -0.04 -0.10 -0.04 -0.02 -0.02 -0.02 0.02 -0.01 0.02 10 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 12 6 0.00 -0.01 0.00 -0.03 0.06 -0.00 -0.00 -0.00 0.01 13 6 -0.02 -0.01 0.01 0.02 0.03 0.02 -0.01 -0.01 0.02 14 6 0.00 -0.02 0.08 0.04 -0.03 -0.00 -0.04 0.00 -0.01 15 6 0.01 0.05 0.03 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 16 6 0.01 -0.08 0.04 0.01 -0.02 0.02 -0.00 -0.03 -0.02 17 6 -0.10 -0.09 -0.01 -0.05 -0.02 0.02 0.01 -0.00 -0.00 18 6 -0.04 0.03 0.08 -0.02 0.00 0.05 -0.00 0.00 -0.03 19 6 0.07 0.27 0.08 -0.01 0.07 0.02 0.02 -0.02 0.01 20 6 0.16 0.24 -0.00 0.05 0.04 -0.00 -0.02 0.01 -0.01 21 6 0.05 0.04 -0.05 0.02 0.01 -0.02 -0.01 0.00 -0.01 22 6 -0.08 -0.15 -0.05 -0.02 -0.03 -0.01 -0.00 0.00 -0.01 23 6 0.02 0.06 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 24 6 -0.03 -0.18 -0.02 0.01 -0.04 -0.01 -0.02 0.01 -0.00 25 6 0.08 0.02 -0.03 0.04 -0.00 -0.02 -0.02 0.01 -0.00 26 6 -0.06 -0.06 -0.03 0.09 0.16 0.07 0.03 0.02 0.03 27 6 0.01 0.07 -0.00 -0.06 -0.12 -0.04 -0.02 -0.01 -0.04 28 6 0.02 -0.02 -0.05 0.03 0.06 0.04 0.01 0.03 -0.02 29 6 -0.00 -0.04 -0.03 0.04 0.07 0.03 -0.01 0.03 -0.01 30 6 0.04 0.05 0.02 -0.07 -0.12 -0.07 -0.01 -0.04 0.02 31 6 -0.06 -0.05 -0.02 0.10 0.17 0.06 0.03 0.03 0.04 32 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.01 0.00 33 1 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 34 1 0.15 0.22 0.09 -0.15 -0.33 -0.17 0.48 0.77 0.33 35 1 -0.02 -0.02 0.14 0.03 -0.05 -0.00 -0.04 0.00 0.01 36 1 -0.16 -0.06 -0.05 -0.08 -0.02 -0.00 0.02 -0.00 0.00 37 1 -0.03 -0.09 -0.10 0.00 -0.01 -0.04 -0.01 -0.00 0.00 38 1 -0.21 -0.36 -0.08 -0.04 -0.07 -0.02 -0.02 0.01 -0.01 39 1 -0.12 -0.40 -0.01 -0.00 -0.09 0.02 -0.03 0.01 -0.02 40 1 0.04 -0.12 -0.05 0.04 -0.03 -0.02 -0.03 0.00 -0.00 41 1 0.06 0.18 0.06 -0.22 -0.40 -0.15 -0.03 -0.08 -0.09 42 1 -0.03 -0.01 -0.02 0.02 -0.01 0.00 -0.06 0.02 -0.01 43 1 0.12 0.17 0.05 -0.24 -0.43 -0.21 -0.07 -0.12 0.01 44 1 -0.01 -0.01 0.03 0.04 0.09 -0.15 0.00 -0.01 -0.03 45 1 0.02 -0.03 0.00 -0.15 0.16 0.02 -0.04 0.03 0.02 46 1 0.01 0.05 0.02 -0.03 -0.09 -0.08 0.01 0.04 0.06 47 1 0.01 0.03 -0.03 -0.03 -0.00 0.04 0.01 -0.02 0.01 48 1 0.04 0.11 0.05 -0.07 -0.03 -0.01 0.01 -0.03 -0.00 37 38 39 A A A Frequencies -- 541.4444 553.0663 568.2301 Red. masses -- 7.2834 4.0975 6.6695 Frc consts -- 1.2580 0.7385 1.2688 IR Inten -- 8.9223 16.7546 0.7655 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.06 0.07 -0.01 -0.02 0.01 0.00 -0.00 -0.01 2 9 0.01 -0.01 0.02 -0.01 -0.05 0.09 0.01 -0.00 -0.00 3 9 -0.01 0.01 -0.01 -0.07 0.03 -0.01 0.01 0.00 -0.01 4 8 0.02 0.00 0.01 0.03 -0.06 0.15 -0.00 -0.00 -0.02 5 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.01 0.02 0.03 0.00 -0.00 -0.01 7 7 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 8 7 0.00 -0.01 0.04 -0.02 -0.02 -0.01 0.00 0.02 0.03 9 7 0.21 -0.13 0.17 -0.02 -0.00 -0.01 -0.10 -0.03 0.12 10 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.02 0.02 0.03 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.07 -0.11 -0.13 -0.01 0.02 0.02 13 6 0.01 0.00 0.00 0.07 -0.04 -0.11 -0.01 0.00 0.02 14 6 0.03 -0.02 0.02 0.06 0.04 -0.04 0.01 -0.03 0.02 15 6 0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 16 6 0.04 -0.01 0.02 0.02 0.06 -0.01 0.01 0.00 0.02 17 6 -0.08 -0.01 0.08 0.01 0.02 0.02 -0.01 0.03 0.03 18 6 -0.11 0.04 -0.03 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 19 6 0.15 -0.07 0.22 0.02 0.03 -0.02 0.39 0.02 -0.38 20 6 -0.16 0.10 -0.16 0.01 -0.01 0.01 0.04 -0.08 -0.11 21 6 -0.08 0.07 -0.21 0.01 0.01 0.01 0.08 0.02 -0.08 22 6 -0.06 0.04 -0.22 -0.01 -0.01 0.02 -0.13 0.01 0.17 23 6 0.06 -0.05 0.04 -0.01 -0.01 0.00 -0.14 -0.07 0.12 24 6 -0.17 0.08 -0.05 -0.00 -0.01 0.01 -0.17 0.03 0.14 25 6 -0.17 0.11 -0.08 0.02 0.01 0.00 0.06 0.04 -0.08 26 6 -0.03 0.01 -0.01 -0.07 0.06 -0.11 -0.00 0.00 0.02 27 6 -0.01 0.00 0.02 -0.01 -0.05 0.08 -0.01 0.01 -0.00 28 6 0.01 -0.01 0.02 0.05 0.01 0.13 -0.00 -0.00 -0.01 29 6 0.02 -0.01 -0.00 0.06 -0.06 0.04 0.00 0.00 -0.01 30 6 -0.00 0.02 -0.04 -0.06 0.10 -0.17 0.01 -0.01 0.00 31 6 -0.02 0.02 -0.03 -0.06 0.16 -0.11 0.00 -0.01 0.00 32 1 -0.00 -0.00 -0.00 0.02 -0.02 -0.03 -0.00 0.00 0.00 33 1 -0.01 0.00 0.00 -0.04 0.04 0.05 0.01 -0.01 -0.01 34 1 -0.19 -0.33 -0.12 0.02 0.38 0.32 0.00 -0.06 -0.04 35 1 0.03 -0.02 0.04 0.08 0.07 -0.05 0.01 -0.04 0.02 36 1 -0.09 -0.03 0.07 0.02 0.07 0.03 -0.04 0.02 0.01 37 1 -0.05 0.08 -0.12 0.02 0.02 0.01 0.11 0.24 -0.24 38 1 -0.23 0.14 -0.25 0.00 -0.01 0.02 -0.23 0.23 0.15 39 1 -0.22 0.13 -0.24 0.00 -0.01 0.02 -0.07 0.11 0.31 40 1 -0.09 0.08 -0.07 0.02 0.02 0.00 0.30 0.11 -0.03 41 1 -0.02 0.00 0.05 -0.13 -0.14 0.20 -0.00 0.02 -0.01 42 1 0.06 -0.03 -0.01 0.21 -0.27 -0.03 0.00 0.02 -0.01 43 1 0.02 0.03 -0.07 -0.00 0.03 -0.40 0.01 0.00 0.01 44 1 0.01 0.01 -0.01 0.02 -0.15 -0.06 -0.00 0.02 -0.00 45 1 -0.00 0.01 -0.00 0.07 -0.21 -0.16 -0.02 0.05 0.03 46 1 -0.01 -0.04 -0.05 -0.00 0.01 0.02 -0.01 -0.04 -0.05 47 1 -0.01 0.02 -0.01 -0.01 0.05 0.04 -0.01 -0.00 -0.03 48 1 -0.01 0.04 0.01 -0.01 -0.02 -0.01 -0.01 0.04 0.00 40 41 42 A A A Frequencies -- 573.3701 580.6331 588.4799 Red. masses -- 4.3051 3.8920 4.5906 Frc consts -- 0.8339 0.7731 0.9367 IR Inten -- 10.1343 24.3271 2.4591 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.01 0.04 -0.00 -0.02 -0.09 0.05 -0.02 2 9 -0.01 0.02 -0.04 -0.02 0.01 -0.07 0.02 -0.04 0.04 3 9 0.00 -0.01 0.03 -0.01 -0.05 0.02 -0.01 -0.00 -0.06 4 8 -0.03 0.03 -0.00 -0.01 0.12 0.01 0.06 -0.01 -0.01 5 7 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 6 7 0.00 0.00 0.01 0.01 0.04 0.04 0.00 0.01 -0.00 7 7 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.01 0.01 0.00 8 7 -0.02 0.02 0.01 -0.02 -0.01 0.02 0.11 0.04 -0.05 9 7 -0.04 -0.09 -0.05 0.00 0.02 0.01 0.01 -0.04 0.00 10 6 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.03 0.04 0.01 0.01 0.00 12 6 0.01 -0.02 -0.02 0.02 -0.10 -0.10 -0.03 0.01 0.04 13 6 -0.01 0.02 -0.06 -0.07 -0.05 -0.11 -0.04 -0.09 0.11 14 6 -0.02 0.03 -0.08 -0.11 0.01 0.02 -0.03 -0.09 0.17 15 6 -0.00 -0.02 -0.03 0.01 0.05 0.02 0.01 0.04 0.05 16 6 0.01 0.10 -0.01 -0.01 0.01 0.02 -0.02 -0.14 0.04 17 6 -0.00 0.06 0.04 -0.03 -0.00 0.01 0.09 0.00 -0.10 18 6 -0.04 -0.08 -0.01 -0.02 0.01 0.02 0.09 0.05 -0.06 19 6 0.04 0.29 0.12 0.00 -0.05 -0.03 0.04 0.09 0.05 20 6 -0.08 -0.14 0.02 0.03 0.03 -0.01 -0.07 -0.08 0.01 21 6 0.03 0.08 0.05 0.01 -0.01 -0.02 -0.05 0.02 0.01 22 6 0.02 -0.05 -0.03 -0.01 0.01 0.01 0.01 0.01 -0.05 23 6 -0.08 -0.22 -0.06 0.01 0.05 0.02 -0.03 -0.11 -0.03 24 6 0.03 -0.06 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.02 25 6 0.03 0.08 0.04 0.00 -0.01 -0.02 -0.03 0.02 0.04 26 6 0.05 -0.01 -0.02 -0.01 -0.16 -0.07 -0.13 -0.09 0.03 27 6 0.05 -0.02 -0.02 0.04 -0.05 -0.05 -0.10 0.02 0.01 28 6 -0.01 -0.00 -0.01 0.10 0.22 0.07 0.08 0.14 0.05 29 6 -0.04 0.01 0.04 -0.09 -0.05 0.02 0.04 -0.04 -0.10 30 6 -0.02 -0.02 0.07 -0.01 -0.00 0.11 0.07 0.02 -0.06 31 6 0.02 -0.03 0.04 0.10 0.07 0.10 0.02 0.07 -0.00 32 1 0.01 -0.00 -0.01 0.04 -0.02 -0.04 0.01 -0.01 -0.00 33 1 -0.01 0.01 0.01 -0.02 0.08 0.08 0.02 0.02 0.00 34 1 -0.05 0.06 0.01 -0.15 -0.09 -0.08 0.08 -0.17 -0.07 35 1 -0.03 0.02 -0.10 -0.11 0.02 0.04 -0.02 -0.06 0.20 36 1 -0.01 0.10 0.05 -0.06 0.02 -0.00 0.17 -0.18 -0.10 37 1 0.21 0.40 0.12 -0.04 -0.08 -0.04 0.07 0.22 0.07 38 1 0.22 0.21 0.01 -0.06 -0.06 0.00 0.13 0.21 -0.02 39 1 0.15 0.23 -0.04 -0.04 -0.06 0.02 0.09 0.21 -0.05 40 1 0.14 0.43 0.07 -0.01 -0.09 -0.02 0.03 0.22 0.06 41 1 0.07 -0.01 -0.05 -0.02 -0.21 -0.16 -0.17 -0.08 -0.02 42 1 -0.09 0.05 0.05 -0.36 -0.35 -0.12 -0.06 -0.28 -0.20 43 1 -0.04 -0.02 0.12 -0.16 -0.22 0.10 0.03 -0.09 -0.15 44 1 -0.02 -0.01 0.09 -0.04 -0.09 0.12 0.01 0.01 -0.10 45 1 0.07 -0.11 -0.05 0.15 -0.29 -0.15 -0.10 0.15 0.08 46 1 -0.00 -0.00 0.01 0.06 0.15 0.10 0.03 0.05 -0.02 47 1 0.00 -0.02 -0.01 0.07 -0.07 -0.10 0.03 -0.02 -0.10 48 1 0.01 -0.08 -0.05 0.11 0.08 0.03 0.05 0.23 0.11 43 44 45 A A A Frequencies -- 635.0437 647.3205 657.1311 Red. masses -- 4.2855 6.0716 5.0983 Frc consts -- 1.0183 1.4990 1.2971 IR Inten -- 0.0481 0.9710 6.4022 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.04 -0.00 0.18 -0.04 -0.01 -0.08 0.02 0.03 2 9 0.01 -0.01 0.00 0.01 -0.03 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.01 -0.02 -0.04 0.01 -0.04 0.01 -0.04 0.01 4 8 -0.04 -0.02 -0.01 0.10 -0.04 -0.03 -0.08 -0.05 -0.00 5 7 -0.01 0.01 0.01 -0.02 0.04 0.03 -0.03 0.08 0.07 6 7 0.01 -0.02 -0.02 0.01 -0.04 -0.04 0.02 -0.08 -0.06 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.04 0.04 0.05 8 7 0.03 -0.03 -0.01 -0.18 0.07 -0.03 0.05 -0.05 -0.01 9 7 0.01 0.01 0.01 -0.03 0.02 -0.05 0.02 -0.01 -0.00 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 11 6 0.01 -0.02 -0.02 0.02 -0.03 -0.04 0.02 -0.08 -0.08 12 6 -0.03 0.06 0.08 -0.03 0.06 0.10 0.00 0.10 0.07 13 6 -0.03 0.00 0.04 0.03 -0.03 0.12 0.05 0.11 -0.03 14 6 0.08 -0.07 0.01 -0.08 0.08 -0.11 0.19 0.03 -0.03 15 6 0.01 -0.08 -0.09 -0.01 -0.00 -0.02 0.02 -0.01 -0.01 16 6 0.10 0.32 0.12 -0.15 0.05 -0.11 0.08 -0.07 -0.04 17 6 0.04 0.07 0.00 -0.08 -0.01 0.07 0.03 -0.03 -0.02 18 6 -0.03 -0.21 -0.09 -0.08 0.00 0.00 0.04 0.08 0.03 19 6 0.01 -0.03 -0.02 -0.08 0.04 0.03 -0.05 0.02 0.09 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.03 21 6 -0.04 0.07 0.01 0.12 -0.06 0.04 0.10 -0.07 -0.00 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.12 0.03 -0.01 0.10 23 6 0.04 0.06 -0.00 -0.02 -0.01 0.02 -0.03 -0.01 0.02 24 6 0.01 -0.04 -0.00 -0.03 0.01 0.01 -0.12 0.07 -0.03 25 6 0.01 0.03 0.06 0.01 0.00 -0.05 -0.04 0.02 -0.15 26 6 -0.05 -0.05 0.02 -0.10 -0.05 0.07 0.03 -0.02 -0.08 27 6 -0.06 -0.01 -0.01 -0.14 0.01 0.01 0.05 -0.10 -0.04 28 6 0.05 0.10 0.03 0.07 0.15 0.06 0.09 0.15 0.07 29 6 -0.00 -0.03 -0.05 0.05 -0.06 -0.13 -0.10 -0.07 0.04 30 6 0.06 0.01 0.02 0.14 0.02 -0.02 -0.05 0.11 0.05 31 6 -0.00 -0.03 0.00 -0.04 -0.05 -0.02 -0.05 -0.07 -0.05 32 1 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 33 1 0.03 -0.05 -0.05 0.06 -0.10 -0.11 0.08 -0.24 -0.21 34 1 0.08 0.06 0.02 0.21 -0.03 -0.01 -0.09 0.08 0.05 35 1 0.07 -0.11 -0.08 0.01 0.18 -0.22 0.14 -0.03 -0.01 36 1 0.14 0.46 0.16 -0.19 0.09 0.03 0.07 -0.20 -0.04 37 1 -0.10 -0.10 0.03 0.11 -0.07 0.04 0.12 -0.01 -0.04 38 1 -0.11 -0.22 -0.07 0.07 -0.05 0.12 0.03 0.07 0.10 39 1 -0.08 -0.21 -0.05 -0.01 0.01 0.05 -0.08 0.12 -0.00 40 1 -0.08 -0.10 0.04 0.03 -0.01 -0.05 0.00 0.05 -0.14 41 1 -0.08 -0.06 -0.04 -0.19 -0.07 -0.02 -0.00 -0.19 -0.07 42 1 -0.09 -0.16 -0.11 -0.02 -0.25 -0.21 -0.20 -0.25 -0.03 43 1 0.04 -0.01 0.02 0.15 0.02 -0.05 -0.04 0.13 0.06 44 1 -0.03 0.07 0.08 0.02 0.04 -0.11 -0.04 0.09 0.19 45 1 -0.00 0.10 0.10 -0.14 0.23 0.14 0.08 -0.03 0.04 46 1 -0.04 -0.22 -0.28 0.03 0.11 0.15 -0.09 -0.20 -0.10 47 1 -0.07 0.02 -0.14 0.05 -0.06 0.08 -0.10 0.19 0.19 48 1 -0.06 0.12 -0.04 0.02 -0.20 -0.07 -0.12 -0.11 -0.04 46 47 48 A A A Frequencies -- 661.5098 684.3310 706.4328 Red. masses -- 6.1879 3.9026 3.9052 Frc consts -- 1.5954 1.0768 1.1482 IR Inten -- 2.7737 22.1624 17.0110 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 2 9 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 3 9 0.00 -0.02 0.00 0.01 0.01 0.01 0.02 -0.01 -0.00 4 8 -0.01 -0.03 -0.01 0.04 0.01 0.02 0.02 -0.00 0.01 5 7 -0.03 0.07 0.06 -0.11 0.17 0.17 -0.05 0.08 0.07 6 7 0.02 -0.07 -0.05 0.08 -0.07 -0.08 0.09 -0.17 -0.17 7 7 -0.03 0.04 0.04 -0.02 0.15 0.10 0.10 -0.16 -0.15 8 7 -0.05 0.03 0.04 0.01 0.02 -0.00 0.01 0.05 0.01 9 7 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.01 0.05 -0.01 -0.03 -0.08 0.19 0.17 11 6 0.02 -0.07 -0.06 0.10 -0.14 -0.12 -0.01 0.07 0.05 12 6 0.00 0.06 0.05 -0.07 -0.07 -0.03 -0.04 -0.02 0.02 13 6 0.05 0.06 -0.00 -0.02 -0.06 -0.03 0.00 -0.02 0.00 14 6 0.06 0.06 -0.06 -0.10 -0.03 0.04 -0.04 -0.01 0.02 15 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 16 6 -0.04 -0.13 -0.09 -0.02 0.02 0.04 -0.02 -0.03 -0.00 17 6 -0.05 -0.01 0.04 0.01 0.01 -0.01 0.01 0.01 -0.00 18 6 -0.02 0.06 0.04 0.00 -0.04 -0.02 -0.01 -0.06 -0.03 19 6 0.12 -0.04 -0.17 -0.01 -0.00 0.01 -0.01 -0.00 0.00 20 6 -0.03 0.01 0.05 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 21 6 -0.24 0.10 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 22 6 -0.07 0.07 -0.21 0.00 -0.01 0.01 -0.00 -0.02 0.00 23 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.01 0.02 0.00 24 6 0.23 -0.11 0.06 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 25 6 0.07 -0.08 0.26 -0.00 0.01 -0.01 0.00 0.02 -0.00 26 6 0.02 -0.01 -0.04 -0.02 -0.04 -0.03 0.01 -0.01 -0.02 27 6 0.02 -0.06 -0.02 0.04 0.04 0.02 0.03 -0.01 0.00 28 6 0.06 0.10 0.05 -0.05 -0.09 -0.03 0.00 -0.01 -0.00 29 6 -0.05 -0.05 0.02 0.02 0.05 0.03 -0.02 0.01 0.03 30 6 -0.02 0.08 0.02 -0.05 -0.03 -0.03 -0.05 0.03 -0.01 31 6 -0.04 -0.05 -0.04 0.04 0.10 0.03 0.00 0.02 -0.01 32 1 -0.01 0.00 0.00 0.10 -0.12 -0.12 -0.26 0.56 0.51 33 1 0.08 -0.20 -0.18 0.30 -0.46 -0.44 -0.05 0.20 0.15 34 1 -0.01 0.04 0.02 -0.03 -0.07 -0.02 -0.00 -0.05 -0.01 35 1 0.06 0.06 -0.05 -0.08 -0.01 0.05 -0.03 0.01 0.02 36 1 -0.15 -0.16 -0.06 0.03 0.09 0.02 0.02 0.09 0.03 37 1 -0.20 0.12 0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 38 1 -0.01 0.09 -0.20 -0.01 -0.04 0.01 -0.03 -0.07 -0.00 39 1 0.24 -0.07 0.03 -0.03 -0.02 -0.01 -0.04 -0.06 -0.01 40 1 0.04 -0.04 0.26 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 41 1 -0.02 -0.13 -0.04 0.08 0.11 0.05 0.04 0.00 0.01 42 1 -0.11 -0.17 -0.04 0.07 0.11 0.06 -0.01 0.00 0.03 43 1 -0.00 0.10 0.02 -0.07 -0.08 -0.06 -0.05 0.02 -0.03 44 1 -0.02 0.04 0.07 -0.13 -0.14 -0.05 -0.04 -0.04 -0.01 45 1 0.00 0.01 0.03 -0.13 -0.12 -0.06 -0.08 -0.02 0.01 46 1 -0.03 -0.02 0.07 0.05 0.11 0.03 0.02 0.05 0.03 47 1 -0.02 0.09 0.17 0.05 -0.11 -0.14 0.02 -0.04 -0.03 48 1 -0.05 -0.17 -0.04 0.08 0.11 0.04 0.03 0.03 0.02 49 50 51 A A A Frequencies -- 709.9513 722.4246 735.6016 Red. masses -- 5.4823 5.5018 4.9185 Frc consts -- 1.6281 1.6918 1.5681 IR Inten -- 9.0816 11.2466 9.0203 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.01 -0.05 0.01 0.03 -0.04 0.01 -0.01 2 9 -0.01 -0.01 0.02 -0.05 -0.00 0.05 -0.02 0.03 0.04 3 9 -0.05 0.03 0.01 -0.12 0.05 0.04 -0.05 0.02 0.03 4 8 -0.04 0.02 -0.00 -0.10 0.04 0.00 0.02 0.04 0.02 5 7 -0.03 0.04 0.05 -0.01 0.05 0.04 -0.04 0.02 0.03 6 7 0.04 -0.06 -0.05 0.01 -0.04 -0.01 0.03 0.01 -0.02 7 7 0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.01 8 7 -0.08 -0.23 -0.06 0.07 0.07 0.05 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 10 6 -0.02 0.06 0.05 -0.02 0.01 0.02 0.03 0.02 -0.00 11 6 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.04 -0.01 0.01 12 6 -0.01 -0.02 -0.03 0.06 -0.01 -0.11 -0.05 -0.14 -0.10 13 6 -0.02 -0.00 -0.04 0.02 0.07 -0.10 -0.00 -0.03 -0.06 14 6 0.05 -0.01 -0.01 0.12 0.08 -0.09 -0.14 -0.01 -0.00 15 6 0.01 -0.02 -0.03 0.02 0.03 0.01 -0.03 -0.00 0.00 16 6 0.06 0.23 0.07 0.06 -0.16 -0.09 0.05 0.01 0.06 17 6 -0.03 -0.07 -0.01 0.01 0.04 0.02 0.01 -0.00 -0.01 18 6 0.06 0.28 0.11 -0.03 -0.10 -0.00 0.02 0.00 0.03 19 6 0.02 0.02 -0.01 -0.00 -0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.08 0.01 -0.03 -0.07 -0.00 0.01 -0.01 0.01 21 6 -0.07 -0.10 -0.03 0.02 0.06 0.00 -0.02 0.01 -0.00 22 6 0.02 0.08 -0.01 -0.03 -0.04 -0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.01 0.04 0.08 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.02 -0.03 -0.04 -0.02 -0.01 0.00 -0.02 25 6 -0.03 -0.11 -0.00 0.02 0.06 -0.01 0.00 0.00 -0.03 26 6 -0.05 -0.06 0.02 -0.06 -0.07 0.01 0.17 0.30 0.12 27 6 -0.05 0.06 0.01 -0.09 0.08 -0.00 -0.04 -0.06 -0.04 28 6 -0.04 -0.02 -0.01 -0.06 -0.00 -0.01 0.03 0.09 0.04 29 6 0.07 0.02 -0.06 0.14 0.01 -0.14 0.00 -0.09 -0.09 30 6 0.11 -0.10 0.02 0.25 -0.19 0.05 0.12 0.01 0.03 31 6 0.04 0.03 0.07 0.05 0.01 0.12 -0.12 -0.23 -0.07 32 1 -0.06 0.16 0.13 -0.03 0.05 0.03 0.03 0.01 0.00 33 1 0.01 0.00 0.01 -0.01 -0.07 -0.03 0.08 -0.02 -0.04 34 1 0.00 0.12 0.04 -0.21 0.04 -0.01 -0.07 -0.05 -0.02 35 1 0.05 -0.04 -0.08 0.07 0.05 -0.02 -0.16 -0.00 0.10 36 1 -0.10 -0.36 -0.12 0.01 -0.07 -0.00 0.02 -0.04 -0.01 37 1 -0.01 0.02 -0.03 0.01 0.06 -0.01 -0.02 0.03 -0.03 38 1 0.14 0.34 0.01 -0.09 -0.16 -0.02 -0.02 0.01 -0.01 39 1 0.19 0.31 0.06 -0.09 -0.17 -0.03 -0.01 0.00 -0.01 40 1 0.02 -0.03 0.01 0.02 0.06 -0.01 -0.01 0.02 -0.03 41 1 -0.02 0.11 0.01 -0.03 0.16 -0.01 -0.19 -0.35 -0.19 42 1 0.05 0.03 -0.06 0.09 0.01 -0.14 0.07 0.03 -0.04 43 1 0.08 -0.15 0.01 0.21 -0.25 0.04 0.26 0.25 0.13 44 1 -0.04 -0.03 0.05 -0.00 -0.02 0.12 -0.06 -0.19 -0.18 45 1 0.03 -0.10 -0.06 0.16 -0.25 -0.18 -0.14 -0.13 -0.10 46 1 -0.02 -0.11 -0.13 -0.06 -0.07 0.07 0.07 0.18 0.12 47 1 -0.04 0.05 -0.04 -0.05 0.18 0.25 0.08 -0.18 -0.14 48 1 -0.04 0.06 -0.01 -0.06 -0.23 -0.07 0.11 0.03 0.01 52 53 54 A A A Frequencies -- 748.4320 782.8082 786.5217 Red. masses -- 2.2892 4.8208 4.1524 Frc consts -- 0.7555 1.7405 1.5135 IR Inten -- 6.1012 12.5037 19.5928 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.02 0.02 -0.04 0.01 -0.01 0.03 2 9 -0.01 0.00 0.01 -0.07 0.02 0.04 -0.07 0.02 0.04 3 9 -0.01 0.00 0.01 -0.04 0.01 0.03 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 0.07 -0.02 0.00 0.01 -0.00 0.01 5 7 0.00 0.01 0.00 0.07 0.07 0.02 0.04 0.05 0.02 6 7 -0.00 -0.01 0.00 -0.05 -0.06 0.01 -0.02 -0.04 0.01 7 7 -0.00 -0.00 0.00 -0.09 -0.05 0.01 -0.05 -0.03 0.01 8 7 0.03 0.07 0.03 -0.00 -0.02 0.03 0.06 -0.03 -0.03 9 7 -0.01 -0.01 -0.00 0.07 -0.04 0.06 -0.07 0.05 -0.07 10 6 -0.00 -0.00 0.00 -0.07 -0.04 0.02 -0.04 -0.02 0.01 11 6 -0.00 -0.00 -0.00 -0.07 -0.00 -0.05 -0.04 -0.00 -0.02 12 6 0.02 0.00 -0.02 0.23 0.16 0.02 0.14 0.08 -0.01 13 6 0.01 0.01 -0.01 0.04 0.04 0.02 0.01 0.02 -0.00 14 6 0.01 0.01 -0.00 -0.19 0.01 -0.01 -0.08 -0.05 0.06 15 6 0.00 0.01 0.01 -0.04 -0.08 -0.07 -0.02 -0.04 -0.00 16 6 0.00 -0.07 -0.02 -0.02 0.03 0.05 0.03 0.00 0.04 17 6 -0.02 -0.07 -0.03 0.06 0.00 0.02 -0.08 -0.08 -0.06 18 6 -0.02 -0.09 -0.02 0.06 -0.05 0.06 -0.04 0.13 -0.03 19 6 0.02 0.04 0.01 0.05 -0.03 0.05 -0.06 0.02 -0.06 20 6 0.07 0.15 0.02 0.08 -0.03 0.07 -0.11 -0.02 -0.09 21 6 -0.02 -0.06 -0.01 -0.13 0.04 0.06 0.15 -0.03 -0.08 22 6 0.04 0.08 0.01 -0.09 0.04 0.04 0.09 -0.07 -0.07 23 6 -0.08 -0.15 -0.02 -0.04 0.02 -0.04 0.07 0.03 0.05 24 6 0.03 0.08 0.01 0.03 0.01 -0.10 -0.05 -0.03 0.12 25 6 -0.04 -0.07 -0.01 0.04 -0.00 -0.14 -0.04 0.01 0.16 26 6 0.01 0.00 -0.00 0.04 -0.05 -0.04 0.07 -0.01 -0.03 27 6 -0.00 0.00 -0.00 0.09 -0.04 -0.02 0.09 -0.04 -0.02 28 6 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.03 0.01 -0.04 0.02 0.01 -0.05 30 6 0.02 -0.01 0.01 0.02 0.01 -0.04 0.03 0.00 -0.03 31 6 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.07 0.00 0.01 -0.04 0.01 0.00 33 1 -0.01 -0.01 -0.00 -0.13 -0.10 -0.05 -0.07 -0.07 -0.03 34 1 -0.04 -0.01 -0.01 0.05 -0.03 0.00 0.01 -0.02 -0.00 35 1 0.00 0.00 0.02 -0.19 0.04 0.05 -0.11 -0.08 0.11 36 1 0.13 0.74 0.26 -0.00 -0.11 -0.04 0.11 0.52 0.20 37 1 -0.13 -0.28 -0.02 -0.17 0.09 -0.08 0.26 0.03 0.09 38 1 0.06 0.16 0.01 -0.01 0.02 0.06 -0.00 -0.01 -0.09 39 1 0.08 0.18 0.03 0.05 -0.02 -0.03 -0.06 0.04 0.04 40 1 -0.11 -0.24 -0.03 -0.13 0.05 -0.17 0.21 0.08 0.21 41 1 0.00 -0.00 -0.01 0.16 0.01 -0.08 0.13 -0.05 -0.11 42 1 0.01 0.00 -0.01 0.07 -0.06 -0.07 0.08 -0.01 -0.05 43 1 0.02 -0.01 0.01 0.01 -0.03 -0.10 0.05 0.01 -0.06 44 1 0.01 0.00 0.01 0.25 0.20 0.07 0.13 0.10 0.06 45 1 0.03 -0.03 -0.03 0.27 0.18 0.03 0.18 0.06 -0.01 46 1 -0.01 0.01 0.03 0.07 0.15 0.12 0.03 0.03 -0.03 47 1 -0.00 0.02 0.04 0.09 -0.30 -0.21 0.02 -0.13 -0.15 48 1 -0.00 -0.04 -0.00 0.13 -0.11 -0.07 0.04 0.10 0.04 55 56 57 A A A Frequencies -- 791.6687 793.2262 804.2559 Red. masses -- 4.7947 2.2257 3.4613 Frc consts -- 1.7705 0.8251 1.3191 IR Inten -- 24.7775 24.1597 3.9855 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 -0.07 0.00 0.04 2 9 -0.17 0.05 0.11 -0.02 0.00 0.01 0.03 -0.01 -0.02 3 9 -0.09 0.01 0.08 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 0.01 -0.02 -0.02 0.01 -0.01 -0.00 0.08 -0.03 0.02 5 7 -0.02 -0.09 -0.05 -0.02 -0.04 -0.02 -0.00 -0.02 -0.02 6 7 0.02 0.05 -0.00 0.01 0.03 -0.00 -0.00 0.01 -0.01 7 7 0.06 0.03 -0.00 0.03 0.02 -0.00 0.01 0.01 -0.00 8 7 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.17 -0.06 0.03 9 7 -0.01 -0.00 -0.01 0.03 -0.01 0.03 -0.02 0.01 -0.02 10 6 0.05 0.02 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 11 6 0.04 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.00 12 6 -0.22 0.00 0.13 -0.10 -0.02 0.05 -0.05 0.01 0.07 13 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.02 14 6 0.03 -0.00 -0.00 0.01 0.03 -0.05 -0.13 0.12 -0.16 15 6 0.01 0.03 0.02 0.00 0.02 -0.00 -0.04 -0.02 -0.08 16 6 -0.00 -0.00 -0.01 0.02 0.01 -0.02 0.21 0.01 -0.02 17 6 0.01 0.07 0.03 -0.02 -0.14 -0.05 -0.06 0.03 0.03 18 6 -0.02 -0.06 -0.03 0.04 0.10 0.07 -0.05 -0.01 0.04 19 6 0.00 0.02 -0.00 0.01 -0.04 0.01 -0.01 0.01 -0.02 20 6 0.02 0.05 -0.00 -0.01 -0.10 0.02 -0.01 0.04 -0.02 21 6 0.01 -0.02 -0.00 -0.05 0.04 0.03 0.04 -0.02 -0.04 22 6 0.02 0.02 0.00 -0.07 -0.02 0.01 0.03 0.01 -0.04 23 6 -0.02 -0.04 -0.00 0.02 0.09 -0.01 -0.00 -0.03 0.01 24 6 0.01 0.02 0.01 0.01 -0.05 -0.05 -0.01 0.02 0.04 25 6 -0.01 -0.00 0.01 0.03 0.01 -0.06 -0.01 -0.00 0.03 26 6 0.12 -0.10 -0.10 -0.00 -0.03 -0.02 -0.06 -0.05 0.00 27 6 0.24 -0.11 -0.05 0.02 -0.01 -0.00 -0.05 0.02 0.02 28 6 -0.04 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 29 6 0.05 0.03 -0.12 0.01 0.01 -0.01 -0.00 0.01 0.03 30 6 0.04 0.01 -0.09 -0.00 0.00 -0.01 -0.03 0.02 -0.00 31 6 -0.01 0.03 0.01 0.01 0.01 0.00 0.01 0.03 -0.00 32 1 0.04 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 33 1 0.05 0.12 0.08 0.03 0.06 0.03 0.01 0.05 0.02 34 1 0.07 -0.04 -0.02 0.03 -0.01 -0.00 0.07 -0.15 -0.03 35 1 0.05 0.02 -0.02 0.04 0.08 -0.03 -0.09 0.26 0.07 36 1 -0.08 -0.43 -0.15 0.14 0.77 0.27 -0.06 -0.19 -0.02 37 1 -0.04 -0.12 -0.01 0.03 0.24 -0.01 0.01 -0.09 -0.02 38 1 0.01 -0.01 0.00 -0.01 0.02 0.02 -0.03 0.01 -0.05 39 1 -0.02 -0.01 -0.00 0.06 0.02 0.00 -0.04 -0.01 0.01 40 1 -0.06 -0.13 -0.00 0.07 0.26 -0.05 0.02 -0.12 0.04 41 1 0.40 -0.02 -0.23 0.06 0.03 -0.01 -0.02 0.11 0.10 42 1 0.17 -0.06 -0.15 0.01 -0.02 -0.02 -0.05 -0.06 -0.00 43 1 0.06 -0.01 -0.17 -0.01 -0.02 -0.03 -0.07 -0.06 -0.03 44 1 -0.20 0.02 0.09 -0.09 -0.02 0.00 -0.02 0.02 -0.03 45 1 -0.18 0.03 0.14 -0.11 0.01 0.06 -0.10 0.10 0.10 46 1 0.00 0.01 -0.01 -0.00 0.05 0.08 0.06 0.29 0.37 47 1 -0.00 0.04 0.02 0.01 0.03 0.08 0.12 -0.21 0.03 48 1 -0.01 0.05 0.03 0.01 -0.10 -0.04 0.17 -0.44 -0.20 58 59 60 A A A Frequencies -- 845.4941 863.1591 874.1431 Red. masses -- 1.4497 1.4369 1.4249 Frc consts -- 0.6106 0.6308 0.6415 IR Inten -- 39.7339 13.6974 14.7480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 8 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.13 -0.11 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 17 6 -0.00 0.00 0.00 0.02 -0.01 0.05 0.01 -0.00 0.01 18 6 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 0.07 0.01 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.04 -0.11 -0.02 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.03 -0.09 -0.02 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.03 0.04 0.01 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 26 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 28 6 0.04 0.06 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.05 -0.09 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.01 31 6 0.04 0.07 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.10 0.08 33 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.31 0.69 0.61 34 1 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 36 1 -0.00 0.00 0.00 0.07 -0.02 0.08 0.01 -0.01 0.01 37 1 -0.00 -0.00 -0.00 0.32 0.60 0.06 -0.00 -0.01 0.00 38 1 -0.00 -0.00 0.00 0.28 0.58 0.05 -0.01 -0.01 -0.01 39 1 0.00 -0.00 0.00 -0.10 -0.15 -0.03 0.01 0.03 0.00 40 1 -0.00 -0.00 -0.00 -0.08 -0.18 -0.01 0.01 0.02 0.01 41 1 -0.04 -0.08 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.00 42 1 0.31 0.55 0.24 0.00 0.00 0.00 -0.01 -0.00 0.01 43 1 0.32 0.57 0.25 0.00 0.00 0.00 0.01 -0.01 -0.00 44 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.02 0.00 0.02 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 46 1 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 47 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.02 48 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 61 62 63 A A A Frequencies -- 880.1581 887.8643 908.1585 Red. masses -- 1.7802 3.2132 3.8229 Frc consts -- 0.8125 1.4924 1.8577 IR Inten -- 19.5474 13.6369 12.3603 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.04 -0.02 0.04 -0.10 0.01 -0.01 0.01 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.01 -0.04 3 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.04 4 8 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.13 -0.12 0.03 5 7 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.04 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 8 7 -0.02 0.01 0.02 -0.07 -0.01 0.03 -0.02 0.00 0.00 9 7 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.01 11 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.04 12 6 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.16 0.18 0.04 13 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.06 0.05 -0.16 14 6 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.04 -0.04 0.04 15 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.04 -0.01 0.04 16 6 -0.02 -0.01 0.01 -0.06 0.00 0.03 -0.03 -0.02 0.02 17 6 0.06 -0.03 0.10 0.15 -0.13 0.18 -0.00 0.02 -0.06 18 6 0.02 -0.07 0.01 0.10 0.01 0.08 0.00 0.00 -0.01 19 6 -0.02 -0.02 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 20 6 0.04 0.07 0.01 -0.03 -0.11 0.00 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.02 0.05 0.03 -0.05 -0.00 -0.00 0.00 22 6 0.02 0.00 -0.04 0.04 0.04 -0.10 -0.00 -0.01 0.01 23 6 0.04 0.05 0.01 -0.01 -0.07 0.01 0.00 0.00 0.00 24 6 -0.08 -0.08 0.01 -0.05 0.10 0.06 0.01 -0.00 -0.00 25 6 -0.07 -0.08 0.02 -0.02 0.08 0.07 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.07 -0.13 27 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.07 0.09 -0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 29 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.07 0.13 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.07 -0.07 0.07 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 0.01 32 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.10 -0.12 33 1 0.02 -0.04 -0.04 0.02 -0.03 -0.03 0.02 -0.10 -0.03 34 1 -0.01 0.02 0.01 -0.00 0.03 0.02 -0.09 0.06 0.10 35 1 0.01 0.03 -0.01 0.02 0.04 -0.05 -0.07 -0.06 0.09 36 1 0.13 -0.13 0.12 0.35 -0.06 0.33 -0.04 0.04 -0.09 37 1 0.02 -0.03 0.00 -0.04 -0.21 -0.01 0.00 0.01 -0.00 38 1 -0.03 -0.01 -0.05 -0.17 -0.20 -0.15 0.02 0.02 0.01 39 1 0.24 0.65 0.06 -0.33 -0.38 -0.10 -0.00 -0.01 0.00 40 1 0.25 0.57 0.10 -0.21 -0.35 0.02 0.00 -0.01 -0.00 41 1 -0.00 0.02 0.01 0.00 0.05 0.02 -0.16 0.02 -0.04 42 1 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.07 -0.04 0.14 43 1 0.01 0.00 0.00 0.01 -0.00 -0.00 0.17 -0.04 -0.07 44 1 -0.01 0.01 0.01 -0.03 0.01 0.03 -0.23 0.26 0.49 45 1 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.19 -0.17 -0.03 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.06 0.12 -0.01 47 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.18 -0.22 48 1 0.01 -0.04 -0.02 0.00 -0.07 -0.04 0.07 0.21 0.10 64 65 66 A A A Frequencies -- 914.2321 920.6305 936.3188 Red. masses -- 1.3688 1.3984 4.8841 Frc consts -- 0.6740 0.6983 2.5228 IR Inten -- 22.2318 5.5913 2.7206 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 0.02 -0.05 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.01 0.03 0.02 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 0.03 -0.20 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.06 -0.12 -0.11 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 12 6 0.00 -0.02 -0.00 -0.01 0.01 0.01 -0.00 0.02 -0.00 13 6 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.05 0.01 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.07 16 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.06 0.00 -0.05 17 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.14 -0.10 0.35 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.08 -0.11 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.06 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.06 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 27 6 -0.07 -0.12 -0.06 -0.00 0.00 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.06 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.02 0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 31 6 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 32 1 0.00 -0.01 -0.01 -0.32 0.68 0.61 0.00 0.01 -0.00 33 1 0.01 -0.00 -0.00 0.05 -0.12 -0.10 -0.00 -0.01 -0.00 34 1 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 35 1 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.06 -0.16 -0.07 36 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.19 -0.18 0.55 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.10 38 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.15 0.14 39 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.06 41 1 0.40 0.77 0.32 -0.00 0.01 -0.00 0.02 0.05 0.01 42 1 0.11 0.20 0.10 -0.00 -0.00 0.01 0.01 0.02 0.03 43 1 -0.08 -0.16 -0.07 0.01 -0.00 -0.01 0.00 -0.03 -0.03 44 1 0.01 -0.03 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.04 -0.00 -0.01 46 1 0.01 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.07 -0.15 47 1 -0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.06 -0.08 48 1 0.01 0.03 0.01 0.00 0.01 0.01 -0.05 0.29 0.15 67 68 69 A A A Frequencies -- 959.7661 967.7350 983.6752 Red. masses -- 1.3681 2.3789 6.7800 Frc consts -- 0.7425 1.3126 3.8653 IR Inten -- 2.3153 14.8946 7.3167 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.01 -0.06 0.01 0.05 -0.01 0.00 0.00 4 8 0.02 -0.01 -0.00 -0.05 0.05 0.00 -0.02 0.01 -0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.08 0.10 6 7 0.01 -0.01 0.01 -0.03 0.04 -0.05 -0.15 -0.17 0.11 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.22 0.33 -0.25 8 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.31 -0.02 -0.13 11 6 -0.00 -0.00 0.01 -0.00 0.02 -0.03 0.18 -0.03 0.13 12 6 -0.02 0.04 -0.03 0.08 -0.10 0.13 0.05 -0.02 0.02 13 6 -0.02 -0.02 -0.01 0.02 -0.01 0.02 0.02 0.03 0.02 14 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 15 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 17 6 0.00 -0.00 -0.00 0.00 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 -0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 23 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.02 0.02 -0.01 -0.00 -0.11 -0.01 -0.01 -0.01 27 6 0.02 0.02 0.05 0.01 0.09 -0.11 0.00 0.01 -0.01 28 6 -0.01 -0.00 0.01 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.05 -0.07 -0.07 0.01 -0.11 0.11 0.00 -0.01 0.01 30 6 0.03 0.09 0.03 0.06 0.00 0.04 0.01 0.00 0.00 31 6 -0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.00 32 1 0.01 0.02 -0.01 -0.01 -0.07 0.04 -0.40 -0.24 0.02 33 1 -0.01 -0.02 0.01 0.04 0.06 -0.05 -0.23 -0.37 0.30 34 1 0.03 -0.01 -0.00 -0.06 0.03 -0.00 0.01 0.03 0.01 35 1 0.02 0.01 -0.01 0.01 0.01 0.01 0.01 0.04 0.05 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 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 0.01 39 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 41 1 -0.11 -0.22 -0.04 -0.06 -0.10 -0.28 -0.00 -0.02 -0.05 42 1 0.31 0.54 0.20 0.10 0.19 0.24 0.01 0.02 0.02 43 1 -0.34 -0.53 -0.18 0.05 -0.23 -0.32 0.01 -0.02 -0.04 44 1 -0.07 0.04 0.13 0.27 -0.08 -0.42 0.10 0.01 -0.03 45 1 0.11 -0.07 -0.05 -0.36 0.29 0.21 -0.04 -0.01 0.02 46 1 -0.00 0.01 0.02 0.00 0.00 -0.00 0.00 -0.02 -0.00 47 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.04 -0.02 48 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.03 70 71 72 A A A Frequencies -- 991.0302 1003.2165 1008.8644 Red. masses -- 1.3408 2.3827 1.3449 Frc consts -- 0.7759 1.4129 0.8065 IR Inten -- 0.0633 0.9689 0.6009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.06 0.01 -0.01 0.00 -0.00 0.00 5 7 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.09 0.08 0.03 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.08 0.09 0.16 -0.00 -0.00 -0.01 15 6 0.00 0.00 0.00 -0.06 -0.13 -0.12 0.00 0.00 0.01 16 6 0.00 0.00 -0.00 -0.06 -0.02 0.06 0.00 -0.00 -0.00 17 6 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 18 6 0.00 0.01 0.01 -0.02 0.03 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.02 -0.00 -0.03 0.02 -0.03 0.01 0.02 0.00 21 6 0.05 0.10 0.01 0.00 0.01 0.00 0.01 0.02 -0.00 22 6 -0.06 -0.11 -0.02 -0.01 -0.01 0.05 -0.01 -0.02 -0.00 23 6 0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 24 6 -0.01 -0.01 0.00 0.05 -0.01 -0.02 0.05 0.10 0.01 25 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.05 -0.11 -0.01 26 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.01 0.01 0.01 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 -0.01 -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 0.03 0.01 0.01 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.06 0.04 -0.00 -0.01 0.01 0.00 35 1 -0.01 -0.02 -0.02 0.23 0.42 0.41 -0.01 -0.02 -0.01 36 1 -0.01 -0.02 0.00 0.09 -0.02 0.07 -0.01 -0.01 -0.01 37 1 -0.29 -0.59 -0.04 -0.02 -0.05 0.01 -0.03 -0.07 -0.01 38 1 0.31 0.65 0.07 0.02 0.03 0.06 0.03 0.07 0.01 39 1 0.04 0.08 0.02 0.03 -0.06 -0.02 -0.29 -0.60 -0.08 40 1 -0.04 -0.08 -0.01 0.01 0.04 0.00 0.29 0.65 0.08 41 1 0.00 0.00 0.00 -0.03 -0.06 -0.01 -0.00 0.00 0.01 42 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.00 0.00 0.00 -0.10 -0.10 -0.01 0.01 0.01 -0.00 45 1 0.00 0.00 0.00 -0.01 -0.12 -0.06 -0.01 0.01 0.01 46 1 -0.00 -0.01 -0.01 0.07 0.13 0.13 -0.00 -0.00 -0.00 47 1 -0.01 0.01 0.00 0.13 -0.41 -0.18 -0.00 0.01 0.00 48 1 -0.01 0.02 0.01 0.18 -0.29 -0.17 -0.01 0.01 0.01 73 74 75 A A A Frequencies -- 1032.0238 1040.6328 1045.4088 Red. masses -- 2.2713 2.8637 2.3777 Frc consts -- 1.4253 1.8271 1.5310 IR Inten -- 5.1552 4.0247 15.0678 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.05 -0.04 0.01 5 7 -0.00 0.04 -0.02 0.00 -0.00 0.01 -0.02 -0.03 -0.00 6 7 0.05 -0.06 0.08 -0.01 0.00 -0.01 -0.02 0.05 -0.06 7 7 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 8 7 0.01 -0.00 0.00 -0.03 -0.01 0.04 0.06 -0.01 -0.00 9 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 10 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.03 0.02 -0.01 11 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.05 0.05 12 6 -0.02 0.04 -0.10 0.01 0.00 0.02 -0.01 -0.04 -0.05 13 6 -0.08 -0.10 0.11 -0.01 -0.01 -0.03 0.05 0.18 0.08 14 6 0.02 0.00 0.01 -0.00 -0.02 -0.03 -0.13 0.09 0.03 15 6 0.03 0.03 -0.06 0.00 0.02 0.01 0.09 -0.04 -0.05 16 6 -0.01 0.01 0.03 0.01 0.00 0.00 -0.05 -0.02 0.07 17 6 -0.00 0.00 -0.00 0.04 -0.00 -0.02 -0.02 0.01 -0.01 18 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.01 21 6 0.01 -0.00 -0.01 0.13 -0.05 -0.13 0.01 -0.00 -0.01 22 6 -0.01 0.00 0.02 -0.10 0.03 0.17 -0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.03 0.02 -0.03 -0.00 0.00 -0.00 24 6 0.02 -0.00 -0.01 0.13 -0.05 -0.14 0.00 0.00 -0.01 25 6 -0.01 -0.00 0.01 -0.10 0.03 0.17 -0.01 0.00 0.01 26 6 0.04 0.00 0.05 -0.00 0.01 -0.01 -0.02 -0.04 -0.01 27 6 -0.02 0.04 -0.12 0.00 -0.01 0.02 0.01 0.02 -0.01 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.02 -0.06 0.12 -0.00 0.01 -0.02 -0.00 -0.01 0.01 30 6 -0.01 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 32 1 0.04 0.11 -0.09 -0.01 -0.02 0.01 -0.00 -0.05 0.06 33 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.05 0.06 34 1 0.22 -0.13 -0.05 -0.02 0.01 0.01 0.09 -0.06 0.00 35 1 0.08 0.10 0.00 -0.03 -0.04 -0.02 -0.37 -0.33 -0.18 36 1 0.02 -0.01 0.01 0.09 -0.02 0.01 -0.07 0.04 -0.04 37 1 -0.00 -0.00 -0.04 0.03 0.02 -0.45 0.00 0.01 -0.04 38 1 -0.03 0.02 0.02 -0.38 0.18 0.13 -0.03 0.01 0.00 39 1 0.00 -0.02 -0.04 0.07 0.05 -0.43 -0.00 0.00 -0.03 40 1 -0.02 0.03 0.01 -0.42 0.15 0.11 -0.02 0.02 0.01 41 1 0.19 0.16 -0.39 -0.02 -0.01 0.07 -0.02 -0.06 -0.08 42 1 0.09 -0.13 0.11 -0.03 0.02 -0.02 0.01 0.01 0.02 43 1 0.17 0.08 -0.34 -0.02 -0.01 0.06 0.01 -0.01 -0.05 44 1 -0.18 -0.04 0.19 0.05 0.04 -0.02 -0.08 -0.13 -0.06 45 1 0.29 -0.05 -0.09 -0.04 0.04 0.03 -0.03 -0.16 -0.10 46 1 -0.06 -0.05 0.11 -0.00 0.02 0.02 -0.12 -0.42 -0.23 47 1 -0.01 0.16 0.25 -0.00 0.03 0.03 -0.14 0.33 0.18 48 1 -0.04 -0.29 -0.15 -0.00 0.00 0.00 -0.24 -0.12 -0.08 76 77 78 A A A Frequencies -- 1066.1505 1077.1914 1099.7922 Red. masses -- 3.4431 2.0678 2.0753 Frc consts -- 2.3059 1.4136 1.4789 IR Inten -- 56.5198 25.6857 44.0733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.00 -0.00 -0.00 -0.05 0.02 -0.01 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 6 7 0.11 -0.16 0.24 -0.01 0.03 -0.03 0.00 0.00 -0.00 7 7 -0.04 0.01 -0.04 0.01 -0.00 0.01 0.00 0.00 -0.00 8 7 0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.12 -0.01 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.16 -0.17 0.00 -0.04 0.05 0.00 -0.00 0.01 12 6 -0.06 -0.07 0.03 -0.00 0.01 -0.05 0.00 -0.01 -0.02 13 6 0.08 0.12 0.03 0.09 0.04 0.06 0.03 0.08 0.03 14 6 -0.04 0.05 0.00 0.00 0.03 -0.04 -0.03 -0.03 -0.03 15 6 -0.00 -0.05 0.03 -0.05 -0.06 0.09 -0.01 0.01 0.02 16 6 0.00 -0.01 -0.02 0.05 0.00 -0.10 0.10 0.01 -0.06 17 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.02 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.07 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.01 -0.06 0.08 -0.00 -0.04 0.03 27 6 0.01 0.01 0.01 -0.04 0.04 -0.03 -0.02 0.02 -0.01 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.01 0.02 -0.03 0.04 0.01 -0.01 0.01 30 6 0.01 -0.00 0.01 -0.04 0.04 -0.04 -0.02 0.02 -0.01 31 6 0.00 0.01 0.00 0.03 -0.02 0.00 0.01 -0.01 0.01 32 1 0.09 0.30 -0.29 -0.00 -0.03 0.04 0.00 -0.01 0.01 33 1 0.24 0.36 -0.28 -0.05 -0.09 0.07 0.00 -0.00 0.01 34 1 -0.04 0.02 0.01 0.04 -0.02 -0.02 0.03 -0.04 -0.01 35 1 -0.12 -0.10 -0.07 0.05 0.06 -0.14 -0.18 -0.19 0.12 36 1 -0.06 0.03 -0.03 -0.22 0.08 -0.09 0.71 -0.25 0.26 37 1 0.00 0.01 -0.04 -0.00 0.03 -0.13 0.03 -0.08 0.24 38 1 -0.03 0.01 -0.01 -0.07 0.03 -0.03 0.02 -0.01 0.04 39 1 -0.01 0.01 -0.02 -0.04 0.03 -0.07 0.09 -0.06 0.13 40 1 -0.04 0.01 0.01 -0.10 0.05 0.02 0.09 -0.03 -0.04 41 1 -0.06 -0.07 0.05 0.07 0.04 -0.28 0.04 0.01 -0.15 42 1 -0.01 0.03 -0.00 0.25 -0.14 0.03 0.16 -0.08 0.00 43 1 -0.02 -0.02 0.03 -0.01 0.04 -0.10 -0.03 0.01 -0.01 44 1 -0.17 -0.28 -0.18 -0.10 -0.09 0.02 -0.03 -0.07 -0.04 45 1 -0.20 -0.04 0.03 0.12 -0.08 -0.07 -0.01 -0.05 -0.03 46 1 0.02 -0.08 -0.16 0.10 0.07 -0.19 0.01 0.05 0.02 47 1 -0.03 -0.06 -0.16 0.00 -0.25 -0.38 -0.00 -0.02 -0.03 48 1 -0.02 0.19 0.09 0.06 0.46 0.24 0.02 0.07 0.04 79 80 81 A A A Frequencies -- 1120.3499 1138.1062 1146.6062 Red. masses -- 1.4550 2.1510 1.4124 Frc consts -- 1.0761 1.6415 1.0940 IR Inten -- 14.8082 8.2924 12.3401 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 5 7 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 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 0.03 -0.01 -0.00 0.02 -0.02 0.05 -0.02 -0.01 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 12 6 -0.00 0.01 0.04 -0.00 0.02 0.02 0.00 0.00 0.00 13 6 0.03 -0.01 -0.08 -0.07 -0.13 -0.05 -0.03 -0.03 -0.01 14 6 -0.01 -0.02 0.00 -0.02 0.20 0.01 -0.01 0.07 0.00 15 6 0.01 0.03 -0.02 0.06 -0.12 0.02 0.02 -0.04 0.01 16 6 -0.05 -0.01 0.06 -0.03 -0.05 0.02 0.02 -0.01 -0.01 17 6 -0.01 0.00 0.00 0.00 0.01 -0.04 0.01 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.05 21 6 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.06 0.04 -0.02 22 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.07 23 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 24 6 0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.05 0.03 -0.02 25 6 0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.03 -0.02 0.06 26 6 0.03 -0.02 0.02 0.01 0.02 0.00 0.00 0.01 0.00 27 6 -0.06 0.05 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.06 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.07 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.04 -0.03 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.04 0.05 -0.04 0.02 0.02 -0.02 0.01 0.02 -0.01 34 1 -0.14 0.08 0.02 0.02 0.01 0.00 0.03 -0.01 0.00 35 1 0.01 -0.01 -0.04 0.15 0.34 -0.25 0.01 0.08 -0.01 36 1 -0.04 0.01 -0.02 0.25 -0.07 0.08 0.07 -0.00 0.03 37 1 -0.00 0.00 -0.00 0.10 -0.07 0.22 -0.18 0.10 -0.34 38 1 0.02 -0.01 0.01 -0.18 0.09 -0.05 0.41 -0.21 0.15 39 1 -0.00 0.00 -0.01 0.10 -0.08 0.21 -0.17 0.13 -0.41 40 1 0.03 -0.02 0.00 -0.15 0.08 -0.07 0.46 -0.23 0.14 41 1 -0.02 0.06 -0.11 -0.01 0.03 0.05 0.01 0.01 -0.01 42 1 0.68 -0.36 -0.07 0.00 -0.01 -0.00 0.01 -0.01 0.00 43 1 -0.30 -0.01 0.42 -0.02 -0.00 0.04 -0.00 0.00 0.00 44 1 0.07 0.07 -0.00 0.09 0.15 0.07 0.04 0.06 0.02 45 1 -0.10 -0.02 0.02 -0.01 0.04 0.03 -0.02 -0.00 0.00 46 1 -0.03 -0.01 0.05 0.03 -0.30 -0.38 0.01 -0.10 -0.12 47 1 0.00 0.06 0.08 -0.09 0.03 -0.20 -0.03 0.01 -0.07 48 1 -0.02 -0.10 -0.05 -0.12 0.24 0.12 -0.04 0.09 0.04 82 83 84 A A A Frequencies -- 1158.9493 1169.7969 1187.9783 Red. masses -- 2.6247 1.6546 1.7924 Frc consts -- 2.0771 1.3340 1.4904 IR Inten -- 10.2712 34.8464 21.1342 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.04 -0.01 -0.03 -0.00 0.00 0.00 4 8 0.07 -0.04 0.02 0.03 -0.02 -0.01 -0.01 0.00 0.00 5 7 0.00 -0.01 0.03 0.02 -0.03 0.04 -0.05 -0.03 0.01 6 7 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 -0.01 7 7 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.06 0.07 8 7 -0.10 0.05 -0.07 0.01 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.09 0.08 -0.13 11 6 0.01 0.02 -0.02 0.01 0.04 -0.04 0.07 -0.05 0.10 12 6 0.01 -0.03 -0.01 0.00 -0.01 0.03 0.04 0.02 -0.01 13 6 -0.16 0.01 -0.00 -0.00 0.03 -0.10 0.01 -0.01 0.01 14 6 0.02 0.06 0.13 0.01 -0.00 0.00 -0.00 -0.01 -0.01 15 6 0.04 -0.06 -0.04 -0.00 0.01 -0.00 -0.00 0.00 0.00 16 6 0.13 0.03 -0.17 -0.02 -0.00 0.03 -0.00 0.00 0.00 17 6 0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.04 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.01 0.03 -0.01 -0.01 -0.04 0.13 0.00 0.00 -0.01 27 6 0.01 -0.00 -0.02 -0.02 -0.01 0.04 0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.04 0.00 0.04 0.00 0.00 -0.00 29 6 0.02 -0.01 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 30 6 -0.01 -0.01 0.02 0.01 0.02 -0.05 0.00 -0.00 0.00 31 6 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.00 32 1 -0.02 -0.03 0.01 -0.04 -0.05 0.03 0.05 0.44 -0.47 33 1 0.10 0.10 -0.06 0.17 0.17 -0.11 0.59 0.35 -0.09 34 1 0.09 -0.08 0.01 -0.24 0.14 0.05 0.04 -0.02 -0.01 35 1 -0.23 -0.08 0.64 -0.01 -0.02 0.02 0.01 0.00 -0.03 36 1 -0.21 0.07 -0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 37 1 0.01 0.01 -0.03 0.01 -0.00 0.02 0.00 -0.00 0.00 38 1 -0.07 0.03 -0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 39 1 -0.01 -0.00 0.04 0.01 -0.00 0.01 -0.00 -0.00 -0.00 40 1 -0.18 0.08 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.00 41 1 0.07 0.03 -0.10 0.26 0.05 -0.44 -0.02 -0.00 0.04 42 1 0.22 -0.12 -0.02 -0.17 0.08 0.03 0.01 -0.00 -0.00 43 1 -0.11 -0.02 0.21 0.21 0.06 -0.42 -0.01 -0.01 0.02 44 1 0.15 0.17 0.05 0.21 0.27 0.07 0.08 0.07 0.01 45 1 -0.12 -0.09 -0.04 -0.25 -0.25 -0.08 0.09 0.05 0.01 46 1 -0.02 -0.14 -0.05 0.00 0.02 0.02 0.00 0.01 0.01 47 1 -0.03 0.06 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.03 -0.05 -0.04 0.01 -0.02 -0.01 0.00 0.01 0.00 85 86 87 A A A Frequencies -- 1207.3989 1207.6038 1228.1023 Red. masses -- 1.2171 1.7306 1.7339 Frc consts -- 1.0454 1.4869 1.5408 IR Inten -- 0.7365 6.2723 46.9321 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 -0.04 0.01 0.02 3 9 0.01 -0.00 -0.00 -0.02 0.00 0.01 -0.03 0.01 0.02 4 8 -0.01 0.01 -0.00 0.02 -0.03 0.02 -0.04 0.02 -0.01 5 7 -0.00 0.01 -0.02 0.02 -0.03 0.06 0.01 -0.03 0.03 6 7 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.00 0.01 -0.01 7 7 0.01 -0.00 0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 8 7 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.01 9 7 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 11 6 -0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.02 -0.02 12 6 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.01 0.03 0.01 13 6 0.03 -0.02 -0.03 -0.09 0.08 0.11 0.08 -0.04 -0.02 14 6 -0.02 0.00 0.01 0.06 -0.01 -0.06 -0.05 -0.02 0.03 15 6 0.02 0.00 -0.00 -0.05 0.00 0.02 0.03 0.01 -0.01 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.04 0.03 0.01 -0.03 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 18 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 19 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 21 6 0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.00 0.00 22 6 0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 23 6 -0.05 0.03 -0.05 -0.02 0.01 -0.02 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.04 0.00 -0.00 0.01 -0.01 0.00 -0.00 25 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.01 0.00 0.01 -0.04 0.10 -0.06 0.02 27 6 -0.01 -0.00 0.01 0.02 0.00 -0.02 -0.05 0.03 -0.02 28 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.03 0.01 -0.06 29 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.02 30 6 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.04 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.09 -0.05 0.00 32 1 0.02 0.05 -0.04 -0.08 -0.18 0.15 -0.06 -0.12 0.10 33 1 -0.05 -0.05 0.03 0.19 0.19 -0.11 0.13 0.13 -0.08 34 1 -0.09 0.04 0.01 0.32 -0.18 -0.03 0.08 -0.03 -0.03 35 1 -0.04 -0.00 0.06 0.14 0.03 -0.26 -0.04 0.03 0.15 36 1 0.07 -0.02 0.04 0.03 -0.01 0.01 0.04 -0.02 0.02 37 1 -0.10 0.08 -0.39 -0.03 0.03 -0.13 -0.00 0.00 -0.02 38 1 0.51 -0.25 0.07 0.21 -0.10 0.03 -0.02 0.01 -0.01 39 1 0.12 -0.12 0.49 0.06 -0.06 0.21 -0.02 0.01 -0.03 40 1 -0.36 0.17 -0.03 -0.11 0.06 -0.01 -0.01 0.01 0.00 41 1 0.02 0.01 -0.03 -0.07 -0.02 0.12 -0.43 -0.03 0.64 42 1 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.07 0.03 0.02 43 1 0.02 0.01 -0.05 -0.07 -0.02 0.14 0.12 0.07 -0.31 44 1 -0.05 -0.07 -0.03 0.19 0.26 0.13 0.06 0.13 0.07 45 1 0.05 0.09 0.05 -0.18 -0.34 -0.18 -0.09 -0.20 -0.07 46 1 -0.01 -0.05 -0.01 0.05 0.17 0.05 -0.04 -0.10 -0.00 47 1 -0.01 0.04 0.03 0.03 -0.13 -0.09 -0.01 0.08 0.07 48 1 -0.03 -0.02 -0.01 0.09 0.07 0.04 -0.06 -0.05 -0.03 88 89 90 A A A Frequencies -- 1241.3617 1244.7789 1251.1502 Red. masses -- 2.0512 3.1955 1.6038 Frc consts -- 1.8623 2.9173 1.4792 IR Inten -- 4.1076 4.8103 10.3752 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 4 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 5 7 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.07 -0.04 -0.01 6 7 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.02 7 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.06 0.04 -0.08 8 7 0.03 0.02 -0.06 0.00 -0.01 0.02 -0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 -0.08 0.05 -0.08 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.05 12 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.03 0.05 -0.01 13 6 0.02 -0.01 0.01 -0.00 0.00 0.00 0.06 -0.04 0.00 14 6 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.03 -0.00 0.00 15 6 0.00 0.01 -0.01 -0.00 0.00 0.00 0.02 0.00 0.00 16 6 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 17 6 -0.12 0.05 -0.07 0.01 -0.01 0.01 0.02 -0.01 0.01 18 6 -0.08 0.01 0.03 0.00 0.01 -0.02 0.01 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.04 0.02 -0.03 -0.00 0.00 0.00 20 6 0.12 -0.07 0.14 -0.00 0.00 -0.02 -0.02 0.01 -0.02 21 6 0.02 -0.01 -0.00 -0.12 0.06 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.06 0.05 -0.03 0.05 -0.00 -0.00 0.01 23 6 -0.01 0.00 0.02 0.24 -0.15 0.22 0.00 -0.00 -0.00 24 6 -0.06 0.03 -0.01 0.05 -0.03 0.06 0.01 -0.00 0.00 25 6 0.04 -0.02 0.02 -0.03 0.03 -0.11 -0.01 0.00 -0.00 26 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.02 27 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 28 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 30 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 31 6 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.01 32 1 -0.03 -0.08 0.07 -0.00 -0.00 0.00 -0.20 -0.47 0.42 33 1 0.08 0.07 -0.03 0.01 0.00 -0.00 0.49 0.35 -0.15 34 1 -0.03 0.02 0.01 -0.00 -0.01 -0.00 -0.02 0.02 -0.00 35 1 0.06 0.05 -0.03 0.00 0.00 -0.03 -0.02 0.02 0.03 36 1 0.67 -0.26 0.34 -0.00 0.02 0.00 -0.10 0.04 -0.05 37 1 -0.06 0.04 -0.27 -0.29 0.18 -0.51 0.01 -0.01 0.04 38 1 -0.12 0.08 -0.09 -0.08 0.04 0.05 0.02 -0.01 0.01 39 1 -0.13 0.10 -0.24 -0.00 0.02 -0.17 0.02 -0.01 0.03 40 1 -0.10 0.05 0.00 -0.52 0.27 -0.21 0.02 -0.01 0.00 41 1 0.08 0.00 -0.11 -0.01 0.00 0.01 0.09 0.00 -0.12 42 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 43 1 -0.03 -0.02 0.07 -0.00 0.00 0.00 -0.01 -0.01 0.04 44 1 0.01 0.03 0.03 -0.00 -0.01 -0.00 -0.08 -0.08 0.00 45 1 -0.00 -0.03 -0.02 0.01 0.01 0.00 0.17 0.17 0.05 46 1 -0.02 -0.01 0.03 0.00 0.01 -0.01 -0.02 -0.05 -0.02 47 1 0.01 0.01 0.04 -0.00 -0.01 -0.01 -0.01 0.04 0.02 48 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.00 91 92 93 A A A Frequencies -- 1269.4107 1276.9774 1324.5109 Red. masses -- 2.8646 1.7797 2.4928 Frc consts -- 2.7197 1.7099 2.5766 IR Inten -- 36.5074 33.5752 4.6093 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 -0.09 0.02 0.06 -0.02 0.00 0.02 -0.00 0.00 0.00 3 9 -0.03 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 4 8 0.07 -0.04 -0.00 -0.05 0.02 -0.00 -0.01 0.01 0.00 5 7 -0.06 0.01 -0.04 0.05 -0.02 0.03 0.00 -0.00 0.00 6 7 0.05 0.00 0.02 -0.03 0.00 -0.02 0.00 0.00 -0.00 7 7 -0.02 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.06 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 10 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 11 6 0.00 -0.04 0.05 -0.00 0.03 -0.03 -0.00 0.00 -0.00 12 6 0.04 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.01 13 6 -0.14 0.07 -0.05 0.12 -0.05 0.03 0.01 -0.02 -0.01 14 6 0.06 0.02 -0.00 -0.07 -0.05 0.01 0.01 0.03 -0.01 15 6 -0.03 -0.01 -0.00 0.04 0.01 0.00 -0.01 0.00 0.00 16 6 -0.02 -0.01 0.02 0.03 0.01 -0.03 0.01 -0.01 0.02 17 6 -0.02 0.01 -0.00 0.02 -0.01 0.01 -0.07 0.01 0.01 18 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.03 0.04 -0.11 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.19 -0.07 -0.15 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.08 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.11 0.06 -0.01 23 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.07 24 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.12 25 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.03 26 6 0.00 -0.02 0.05 -0.03 0.02 -0.01 0.01 -0.01 0.00 27 6 -0.05 0.04 -0.04 -0.02 0.00 0.02 -0.01 -0.00 0.02 28 6 0.08 -0.05 0.01 0.05 -0.04 0.02 -0.01 0.00 -0.00 29 6 -0.00 -0.03 0.06 0.04 -0.03 0.02 0.01 -0.01 0.00 30 6 0.02 0.03 -0.10 0.03 -0.00 -0.03 -0.00 -0.00 0.01 31 6 0.20 -0.06 -0.11 0.02 0.04 -0.11 -0.01 0.01 -0.02 32 1 -0.05 -0.12 0.11 0.00 0.04 -0.04 -0.01 -0.01 0.01 33 1 0.15 0.06 -0.01 -0.04 -0.00 -0.02 0.00 0.00 -0.00 34 1 -0.34 0.17 0.06 0.10 -0.05 -0.02 0.09 -0.06 -0.02 35 1 0.01 -0.08 -0.05 0.08 0.20 0.08 -0.08 -0.13 -0.07 36 1 0.05 -0.02 0.03 -0.05 0.01 -0.03 -0.02 -0.01 0.04 37 1 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.11 -0.09 0.43 38 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.28 -0.15 0.06 39 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.17 0.14 -0.42 40 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.47 0.23 -0.04 41 1 -0.08 0.04 0.00 0.17 0.04 -0.30 0.01 0.01 -0.03 42 1 -0.43 0.19 0.11 -0.43 0.21 0.07 -0.04 0.02 0.01 43 1 -0.21 -0.03 0.33 -0.27 -0.07 0.52 -0.01 -0.00 0.02 44 1 -0.08 -0.23 -0.17 0.03 0.13 0.08 -0.01 -0.02 -0.01 45 1 0.16 0.29 0.12 -0.10 -0.27 -0.11 -0.00 -0.01 -0.00 46 1 0.03 0.10 0.03 -0.04 -0.12 -0.02 0.00 0.02 -0.02 47 1 0.01 -0.06 -0.04 -0.02 0.10 0.06 0.01 -0.04 -0.02 48 1 0.06 0.01 0.00 -0.09 -0.01 -0.01 0.03 -0.02 -0.01 94 95 96 A A A Frequencies -- 1328.4520 1333.1744 1341.7770 Red. masses -- 1.6330 2.2449 3.8711 Frc consts -- 1.6980 2.3508 4.1063 IR Inten -- 10.1020 3.4846 23.3791 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.16 -0.03 -0.04 6 7 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.10 -0.06 0.01 7 7 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.03 0.10 -0.13 8 7 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.19 -0.05 0.16 11 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 0.04 12 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 0.05 -0.03 -0.00 13 6 -0.02 0.08 0.04 0.00 -0.00 -0.00 0.00 0.03 -0.01 14 6 -0.08 -0.11 -0.07 0.00 0.00 0.00 -0.00 -0.02 -0.02 15 6 0.06 -0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 16 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 19 6 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 20 6 0.02 -0.01 -0.03 -0.05 0.02 0.04 -0.00 -0.00 0.01 21 6 -0.00 -0.00 0.01 -0.02 0.02 -0.13 0.00 -0.00 0.00 22 6 -0.01 0.01 0.00 0.06 -0.03 -0.01 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.15 0.05 0.19 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.02 0.01 0.00 -0.07 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 0.12 -0.06 -0.00 0.00 -0.00 0.00 26 6 -0.04 0.02 -0.02 0.00 -0.00 0.00 0.11 -0.08 0.02 27 6 0.03 0.00 -0.04 -0.00 -0.00 0.00 -0.06 -0.01 0.11 28 6 -0.00 -0.01 0.03 0.00 0.00 -0.01 -0.05 0.07 -0.11 29 6 -0.05 0.03 0.00 0.01 -0.00 -0.00 0.10 -0.06 0.01 30 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.04 -0.01 0.09 31 6 0.03 -0.03 0.04 -0.00 0.00 -0.00 -0.04 0.08 -0.12 32 1 0.04 0.04 -0.02 -0.00 -0.00 0.00 0.43 0.42 -0.26 33 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.13 0.06 -0.01 34 1 -0.19 0.10 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.01 35 1 0.37 0.70 0.31 -0.02 -0.03 0.01 0.02 0.06 0.10 36 1 -0.01 -0.01 -0.00 -0.07 0.02 -0.04 -0.00 -0.00 0.00 37 1 0.02 -0.02 0.09 0.16 -0.12 0.45 -0.01 0.01 -0.02 38 1 0.07 -0.04 0.01 0.42 -0.20 0.05 -0.02 0.01 -0.01 39 1 -0.02 0.02 -0.07 -0.10 0.10 -0.44 0.00 -0.00 0.02 40 1 -0.08 0.03 -0.01 -0.40 0.19 -0.09 0.01 -0.01 0.00 41 1 -0.04 -0.02 0.06 0.00 0.00 -0.00 0.03 -0.01 -0.05 42 1 0.14 -0.07 -0.02 -0.01 0.01 0.00 -0.12 0.05 0.04 43 1 0.05 0.00 -0.06 -0.00 0.00 0.00 0.01 -0.01 -0.01 44 1 0.06 0.06 0.03 -0.00 -0.00 0.00 0.32 0.35 0.11 45 1 0.02 0.07 0.01 -0.00 -0.01 -0.00 0.04 0.13 0.05 46 1 0.00 -0.12 -0.05 -0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 -0.08 0.18 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 48 1 -0.15 0.11 0.06 0.01 -0.00 -0.00 -0.01 0.01 0.01 97 98 99 A A A Frequencies -- 1345.5114 1353.1381 1373.2289 Red. masses -- 4.5266 5.4480 2.8325 Frc consts -- 4.8283 5.8772 3.1471 IR Inten -- 18.6683 7.3517 11.0227 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 -0.02 0.08 -0.02 -0.06 -0.00 0.00 0.00 3 9 -0.04 0.01 0.03 -0.14 0.04 0.09 0.01 -0.00 -0.00 4 8 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.01 -0.02 5 7 -0.08 -0.03 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.02 6 7 -0.10 -0.04 -0.00 0.04 0.02 0.00 -0.02 0.00 -0.01 7 7 -0.03 0.07 -0.10 0.02 -0.03 0.04 -0.02 0.00 -0.01 8 7 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.03 -0.11 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.14 -0.04 0.12 -0.05 0.01 -0.04 0.01 -0.00 0.01 11 6 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 12 6 0.02 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 13 6 0.08 -0.06 -0.00 -0.03 0.04 0.00 -0.02 0.01 0.04 14 6 0.01 0.04 0.05 0.00 -0.01 -0.03 -0.03 -0.02 0.13 15 6 -0.03 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.04 16 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.04 0.01 -0.06 17 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.06 0.00 -0.05 18 6 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.07 -0.07 0.25 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 -0.01 0.00 0.00 -0.02 -0.02 0.03 -0.10 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 22 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.04 0.01 23 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.00 24 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.06 -0.04 0.07 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.03 -0.03 26 6 -0.16 0.08 0.02 -0.01 -0.07 0.18 0.00 0.01 -0.01 27 6 0.08 0.02 -0.16 0.06 -0.03 0.00 0.01 -0.01 0.01 28 6 0.16 -0.14 0.12 0.28 -0.06 -0.21 -0.03 0.03 -0.03 29 6 -0.09 0.07 -0.05 0.18 -0.06 -0.11 -0.01 -0.00 0.02 30 6 0.01 0.06 -0.14 -0.18 0.09 0.04 0.01 -0.02 0.03 31 6 0.01 -0.09 0.20 -0.19 0.05 0.12 0.01 0.01 -0.03 32 1 0.31 0.31 -0.19 -0.11 -0.10 0.06 0.03 0.03 -0.02 33 1 0.12 0.08 -0.03 -0.08 -0.04 0.03 0.03 0.02 -0.01 34 1 0.09 -0.05 -0.01 -0.53 0.29 0.06 -0.35 0.19 0.05 35 1 -0.16 -0.33 -0.27 0.04 0.12 0.11 0.22 0.04 -0.59 36 1 0.00 0.00 -0.00 0.02 -0.01 0.00 0.15 -0.04 -0.01 37 1 0.01 -0.01 0.03 0.01 -0.00 0.02 0.06 -0.04 0.15 38 1 0.03 -0.02 0.01 0.03 -0.02 0.01 0.32 -0.17 0.08 39 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.00 0.02 -0.15 40 1 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.05 -0.02 -0.01 41 1 -0.03 0.01 0.04 0.06 -0.05 0.02 -0.02 -0.01 0.06 42 1 -0.02 0.04 -0.07 -0.25 0.18 -0.09 0.09 -0.05 0.01 43 1 -0.13 0.04 0.08 -0.18 0.11 -0.02 0.04 -0.02 -0.02 44 1 0.21 0.30 0.14 0.00 0.03 0.08 -0.06 -0.06 0.02 45 1 0.01 -0.00 -0.01 -0.03 0.08 0.01 -0.01 -0.03 -0.02 46 1 -0.03 0.02 0.04 0.04 0.03 -0.00 -0.05 0.01 0.14 47 1 0.06 -0.10 0.01 -0.04 0.07 0.03 0.05 -0.04 0.10 48 1 0.06 -0.08 -0.05 -0.01 0.08 0.03 0.00 -0.04 -0.05 100 101 102 A A A Frequencies -- 1382.2960 1397.3775 1402.4367 Red. masses -- 1.8382 2.1792 2.2316 Frc consts -- 2.0694 2.5071 2.5861 IR Inten -- 3.4629 32.6269 7.8697 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.02 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 -0.01 5 7 -0.10 0.04 -0.06 -0.05 0.01 -0.04 0.15 -0.01 0.12 6 7 0.09 -0.00 0.05 0.02 -0.00 0.01 -0.08 0.00 -0.04 7 7 0.08 -0.02 0.06 0.02 0.00 0.01 -0.07 -0.01 -0.03 8 7 -0.00 0.01 -0.02 0.03 0.03 -0.10 0.01 0.01 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.05 0.02 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 11 6 -0.06 -0.02 -0.02 -0.01 -0.02 0.01 0.04 0.04 -0.02 12 6 -0.03 -0.11 -0.04 0.04 0.04 0.04 -0.11 -0.10 -0.08 13 6 0.06 0.02 -0.00 -0.01 -0.02 -0.03 0.03 -0.00 0.03 14 6 -0.01 0.00 0.02 0.06 0.02 -0.13 0.03 0.03 -0.07 15 6 -0.01 0.02 0.00 0.01 -0.02 0.03 -0.00 0.01 0.03 16 6 0.00 -0.00 -0.00 -0.08 -0.00 0.08 -0.03 -0.01 0.04 17 6 0.01 0.00 -0.01 0.02 0.01 -0.04 -0.00 0.00 -0.01 18 6 -0.01 -0.01 0.03 -0.04 -0.04 0.15 -0.01 -0.01 0.03 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.02 0.02 -0.04 -0.00 0.00 -0.01 21 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 22 6 -0.01 0.00 0.00 -0.05 0.03 -0.01 -0.01 0.01 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 24 6 0.01 -0.00 0.01 0.04 -0.03 0.04 0.01 -0.01 0.01 25 6 -0.01 0.00 -0.00 -0.04 0.02 -0.03 -0.01 0.00 -0.01 26 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 27 6 -0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 28 6 -0.01 -0.00 0.02 0.01 -0.02 0.03 -0.01 0.00 0.01 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 30 6 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.01 31 6 0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.01 32 1 -0.11 -0.14 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.00 33 1 -0.16 -0.08 0.02 -0.03 -0.03 0.02 0.12 0.10 -0.04 34 1 0.11 -0.06 -0.01 0.34 -0.17 -0.04 -0.11 0.08 0.02 35 1 -0.02 -0.07 -0.08 -0.25 -0.08 0.67 -0.21 -0.14 0.34 36 1 0.02 -0.00 -0.00 0.14 -0.04 0.01 0.04 -0.01 0.01 37 1 0.01 -0.00 0.01 0.03 -0.02 0.04 0.01 -0.00 0.00 38 1 0.04 -0.02 0.01 0.20 -0.10 0.04 0.04 -0.02 0.01 39 1 0.00 0.00 -0.02 0.00 0.01 -0.11 -0.00 0.00 -0.03 40 1 0.01 -0.00 -0.00 0.07 -0.02 -0.01 0.02 -0.01 -0.00 41 1 -0.01 0.01 -0.02 0.01 0.02 -0.05 -0.02 -0.00 0.01 42 1 -0.04 0.02 0.01 -0.06 0.04 -0.01 -0.02 0.01 0.01 43 1 -0.01 -0.00 0.02 -0.02 0.01 0.02 -0.01 -0.00 0.01 44 1 0.44 0.61 0.31 0.01 -0.07 -0.16 -0.05 0.11 0.23 45 1 0.07 0.35 0.13 -0.08 -0.23 -0.07 0.38 0.59 0.22 46 1 -0.04 -0.05 -0.02 0.07 0.03 -0.10 0.00 -0.04 -0.15 47 1 0.05 -0.07 -0.03 -0.06 0.06 -0.09 0.01 -0.06 -0.13 48 1 0.01 -0.08 -0.03 -0.00 0.04 0.05 0.03 -0.08 0.00 103 104 105 A A A Frequencies -- 1415.2543 1441.9986 1446.9414 Red. masses -- 1.2454 4.1320 2.0704 Frc consts -- 1.4697 5.0622 2.5539 IR Inten -- 6.9724 18.1147 28.5377 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 4 8 -0.01 0.01 -0.00 -0.02 -0.00 0.04 -0.01 -0.01 0.05 5 7 0.01 -0.00 0.01 0.03 0.07 -0.07 0.05 -0.00 0.04 6 7 -0.01 -0.00 0.00 0.13 0.11 -0.06 -0.07 -0.05 0.02 7 7 0.00 0.00 0.00 -0.20 -0.03 -0.07 0.04 0.01 0.01 8 7 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.16 -0.17 0.10 0.07 0.07 -0.04 11 6 -0.01 0.00 -0.01 0.25 0.03 0.10 -0.08 -0.02 -0.02 12 6 -0.02 -0.01 -0.01 -0.03 -0.06 0.02 -0.03 -0.02 0.02 13 6 0.02 -0.01 0.00 -0.00 0.06 -0.09 -0.05 0.08 -0.12 14 6 0.01 0.02 -0.00 -0.02 -0.02 0.05 -0.02 -0.04 0.05 15 6 0.00 -0.11 -0.08 0.01 -0.00 -0.02 0.01 0.00 -0.01 16 6 -0.02 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 26 6 0.01 -0.00 -0.01 0.04 -0.02 -0.02 0.05 -0.02 -0.02 27 6 -0.01 0.00 0.00 -0.05 0.02 0.02 -0.06 0.02 0.03 28 6 -0.01 -0.00 0.01 0.02 -0.03 0.05 0.03 -0.04 0.05 29 6 -0.00 0.00 0.00 0.04 -0.01 -0.04 0.05 -0.01 -0.05 30 6 0.01 -0.00 -0.01 -0.04 0.02 -0.00 -0.06 0.03 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.00 -0.03 0.06 32 1 -0.00 -0.01 0.01 -0.03 0.16 -0.21 0.01 -0.09 0.11 33 1 0.01 0.01 -0.01 -0.09 -0.28 0.26 0.12 0.14 -0.10 34 1 -0.00 -0.01 -0.01 0.47 -0.26 -0.06 0.54 -0.30 -0.06 35 1 -0.06 -0.06 0.03 0.16 0.14 -0.18 0.23 0.21 -0.21 36 1 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 40 1 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 41 1 -0.01 0.00 0.00 0.03 0.04 -0.13 0.05 0.04 -0.17 42 1 -0.01 0.01 0.00 -0.13 0.08 -0.03 -0.13 0.09 -0.04 43 1 -0.00 -0.00 0.01 -0.02 0.04 -0.07 0.00 0.05 -0.11 44 1 0.03 0.07 0.05 0.00 0.02 0.09 -0.05 -0.15 -0.25 45 1 0.05 0.08 0.03 -0.17 0.14 0.07 0.29 0.19 0.12 46 1 0.20 0.38 0.40 -0.02 -0.01 0.11 -0.04 -0.03 0.08 47 1 -0.23 0.35 0.37 0.00 0.02 0.04 0.02 -0.01 -0.00 48 1 -0.02 0.53 0.12 -0.07 0.04 -0.00 -0.08 -0.00 -0.01 106 107 108 A A A Frequencies -- 1464.6253 1483.9996 1502.1962 Red. masses -- 3.3218 1.6021 2.0953 Frc consts -- 4.1983 2.0787 2.7857 IR Inten -- 15.7892 29.8192 33.8947 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.03 5 7 0.00 0.00 -0.00 -0.03 -0.05 0.02 0.01 -0.01 0.01 6 7 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 7 7 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.00 -0.00 0.00 8 7 0.01 0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.01 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.09 0.02 -0.05 0.05 -0.01 -0.02 13 6 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.04 -0.12 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.02 17 6 -0.03 0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 18 6 0.01 -0.04 0.12 -0.00 -0.00 0.00 -0.01 -0.00 0.01 19 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.07 -0.01 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.15 0.09 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.09 -0.06 0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.11 -0.04 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.13 0.07 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.09 -0.06 0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.01 -0.00 -0.01 0.07 -0.00 -0.08 -0.10 -0.01 0.14 27 6 -0.01 0.00 0.00 -0.06 0.03 0.01 0.08 -0.04 -0.01 28 6 0.00 -0.00 0.01 -0.01 -0.03 0.09 0.01 0.05 -0.13 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 -0.06 0.01 0.07 30 6 -0.01 0.00 0.00 -0.04 0.02 0.01 0.06 -0.02 -0.04 31 6 0.00 -0.00 0.01 0.00 -0.02 0.04 -0.01 0.03 -0.06 32 1 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.00 -0.01 0.01 33 1 0.00 0.00 0.00 -0.04 0.01 -0.02 0.01 0.02 -0.01 34 1 0.05 -0.02 -0.00 -0.10 0.04 0.01 0.39 -0.22 -0.05 35 1 -0.01 -0.00 0.04 -0.00 -0.00 0.01 0.04 0.04 -0.01 36 1 0.11 -0.04 0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 37 1 0.03 -0.07 0.50 -0.00 0.00 0.00 0.00 -0.00 0.01 38 1 -0.31 0.14 0.12 -0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.02 -0.07 0.48 0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 -0.33 0.14 0.09 -0.00 -0.00 0.00 -0.01 0.01 0.00 41 1 0.00 0.01 -0.02 -0.02 0.04 -0.08 0.02 -0.06 0.12 42 1 -0.02 0.01 -0.00 -0.14 0.09 -0.03 0.17 -0.12 0.06 43 1 -0.00 0.01 -0.01 -0.01 0.03 -0.05 -0.01 -0.04 0.12 44 1 0.01 0.00 -0.04 -0.32 -0.23 0.58 -0.23 -0.18 0.41 45 1 0.03 -0.01 0.01 -0.56 0.29 -0.02 -0.38 0.36 0.06 46 1 0.01 0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.15 47 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.12 48 1 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.20 0.01 -0.00 109 110 111 A A A Frequencies -- 1506.5135 1511.7277 1518.3375 Red. masses -- 1.0521 1.0855 3.7247 Frc consts -- 1.4068 1.4616 5.0592 IR Inten -- 4.7593 11.4514 42.8434 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 -0.01 0.01 0.00 -0.01 5 7 0.01 0.00 -0.00 -0.01 -0.02 0.01 0.17 0.24 -0.17 6 7 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.09 -0.10 0.06 7 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.08 -0.00 -0.04 8 7 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.08 0.09 -0.06 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.15 0.15 12 6 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.07 0.03 13 6 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.03 0.04 14 6 -0.01 0.01 -0.02 0.03 0.02 -0.02 0.01 0.01 -0.01 15 6 -0.03 0.02 -0.03 0.04 0.02 -0.03 0.01 0.00 -0.00 16 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -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 0.01 0.01 0.00 -0.01 0.02 -0.00 -0.02 27 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 28 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 29 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -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 0.01 32 1 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.20 0.22 33 1 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.29 0.09 0.07 34 1 0.05 -0.02 -0.00 -0.06 0.03 0.01 -0.14 0.06 0.01 35 1 -0.01 0.06 0.08 -0.05 -0.06 0.06 -0.04 -0.06 0.03 36 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 37 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 39 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 40 1 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 41 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 0.01 42 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.03 0.02 -0.00 43 1 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 44 1 -0.03 -0.03 0.05 0.02 0.01 -0.05 0.03 0.11 0.27 45 1 -0.05 0.04 0.01 0.07 -0.03 -0.01 -0.61 -0.22 -0.09 46 1 -0.24 -0.36 -0.09 -0.29 -0.26 0.55 -0.04 -0.03 0.12 47 1 0.31 -0.29 0.55 0.21 -0.30 -0.20 0.02 -0.05 -0.09 48 1 0.43 0.34 0.08 -0.54 0.23 0.04 -0.14 0.01 0.00 112 113 114 A A A Frequencies -- 1541.9005 1565.6023 1592.2702 Red. masses -- 3.3351 4.0669 5.9771 Frc consts -- 4.6716 5.8732 8.9284 IR Inten -- 7.1549 215.4443 42.1035 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 -0.05 0.02 0.02 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.01 0.00 0.00 0.01 -0.01 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 0.04 -0.03 0.05 0.00 -0.00 0.00 -0.20 0.10 -0.16 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.01 0.04 -0.03 0.02 0.01 -0.01 0.02 14 6 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.03 -0.08 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 16 6 -0.06 0.05 -0.11 -0.01 0.00 -0.00 0.25 -0.17 0.32 17 6 -0.18 0.04 0.01 0.00 0.00 -0.00 0.08 -0.02 -0.00 18 6 0.21 -0.05 -0.01 0.00 -0.00 0.00 -0.15 0.07 -0.09 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.05 -0.03 0.06 -0.00 0.00 -0.00 0.14 -0.08 0.11 21 6 0.00 0.01 -0.12 0.00 -0.00 0.00 0.01 0.00 -0.07 22 6 -0.10 0.05 0.01 0.00 -0.00 -0.00 -0.10 0.05 -0.01 23 6 0.08 -0.05 0.12 -0.00 0.00 -0.00 0.08 -0.05 0.12 24 6 0.03 -0.00 -0.12 -0.00 -0.00 0.00 -0.02 0.03 -0.16 25 6 -0.16 0.07 -0.00 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.00 -0.13 0.12 -0.10 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.05 -0.04 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.19 -0.06 -0.11 0.01 -0.00 0.00 29 6 -0.00 -0.00 0.00 -0.07 0.07 -0.07 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.10 -0.03 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.23 -0.08 -0.10 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 33 1 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 34 1 0.05 -0.02 0.00 0.05 -0.03 0.00 -0.08 0.04 -0.00 35 1 -0.00 -0.01 0.05 -0.06 -0.06 0.05 0.04 0.05 -0.23 36 1 0.11 -0.09 0.19 0.00 -0.00 0.00 -0.14 0.06 -0.13 37 1 0.15 -0.11 0.31 -0.00 0.00 -0.00 0.12 -0.08 0.24 38 1 0.36 -0.19 0.10 -0.00 0.00 -0.00 0.28 -0.14 0.06 39 1 0.19 -0.13 0.33 -0.00 0.00 -0.00 0.13 -0.11 0.33 40 1 0.43 -0.21 0.10 -0.00 0.00 -0.00 0.25 -0.14 0.11 41 1 0.00 -0.00 -0.00 0.26 0.02 -0.38 0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 0.34 -0.13 -0.14 0.01 -0.00 -0.00 43 1 0.00 0.00 -0.00 0.30 0.04 -0.49 0.01 -0.00 -0.01 44 1 -0.02 -0.01 0.01 -0.00 0.04 0.10 0.02 0.02 -0.03 45 1 -0.00 0.04 0.01 -0.08 -0.00 -0.01 0.02 -0.06 -0.02 46 1 0.04 0.05 -0.06 -0.00 0.00 0.01 -0.04 -0.03 0.09 47 1 -0.04 0.05 -0.04 0.00 -0.00 0.01 0.04 -0.05 0.05 48 1 0.01 -0.08 -0.02 0.01 0.02 0.00 -0.02 0.13 0.03 115 116 117 A A A Frequencies -- 1604.2645 1610.3351 1653.6145 Red. masses -- 4.9654 7.2059 7.8139 Frc consts -- 7.5293 11.0096 12.5888 IR Inten -- 69.6243 8.4370 0.9627 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.14 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.09 -0.12 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.19 -0.11 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.17 0.09 -0.14 -0.09 0.04 -0.05 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.17 0.23 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 0.17 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.01 15 6 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.18 -0.11 0.18 0.08 -0.05 0.08 17 6 0.01 -0.00 -0.00 -0.30 0.07 0.00 -0.11 0.02 0.02 18 6 -0.01 0.00 -0.00 0.40 -0.12 0.07 0.18 -0.04 -0.04 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 20 6 0.00 -0.00 0.00 -0.09 0.06 -0.19 -0.27 0.09 0.29 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.15 0.07 -0.01 -0.23 22 6 -0.01 0.00 0.00 0.17 -0.08 -0.04 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.17 0.07 0.04 0.21 -0.07 -0.28 24 6 -0.00 0.00 -0.00 0.06 -0.03 0.02 -0.06 -0.00 0.25 25 6 -0.00 0.00 0.00 -0.03 0.02 -0.01 0.21 -0.08 -0.12 26 6 -0.01 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 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.09 -0.40 0.40 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.34 -0.37 0.23 -0.01 -0.01 0.01 -0.00 -0.00 0.00 34 1 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 35 1 -0.00 -0.00 -0.00 0.04 0.04 -0.17 0.02 0.02 -0.08 36 1 -0.00 0.00 -0.01 0.13 -0.12 0.28 -0.02 -0.04 0.09 37 1 0.01 -0.00 0.01 -0.19 0.10 -0.33 0.21 -0.12 0.15 38 1 0.01 -0.01 0.00 -0.26 0.14 -0.13 0.19 -0.12 0.19 39 1 0.00 -0.00 0.01 0.01 0.02 -0.18 -0.21 0.12 -0.20 40 1 0.01 -0.00 0.00 -0.06 0.03 -0.02 -0.19 0.12 -0.21 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.04 0.01 0.01 -0.02 0.01 0.00 -0.01 45 1 0.07 -0.01 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.00 -0.00 0.02 47 1 -0.00 0.00 0.01 0.02 -0.02 0.02 0.00 -0.01 0.01 48 1 0.00 0.00 -0.00 -0.01 0.07 0.02 -0.01 0.02 0.01 118 119 120 A A A Frequencies -- 1692.6650 1702.4738 1714.7427 Red. masses -- 8.0583 6.3237 8.0566 Frc consts -- 13.6030 10.7990 13.9572 IR Inten -- 12.9614 27.7280 7.6711 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 3 9 0.04 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.05 -0.02 0.04 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 -0.15 0.09 -0.15 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.11 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.25 0.13 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.13 -0.08 0.13 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.25 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.31 0.18 -0.03 0.00 -0.00 -0.00 0.08 0.06 -0.23 27 6 0.17 -0.07 -0.06 -0.00 0.00 0.00 -0.15 -0.07 0.36 28 6 -0.30 0.20 -0.07 0.00 -0.00 0.00 0.03 0.12 -0.32 29 6 0.38 -0.22 0.00 -0.00 0.00 0.00 -0.07 -0.03 0.15 30 6 -0.18 0.09 0.02 0.00 -0.00 -0.00 0.14 0.07 -0.34 31 6 0.22 -0.18 0.14 -0.00 0.00 0.00 -0.01 -0.14 0.33 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.06 -0.03 0.01 -0.01 0.00 0.00 -0.05 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.03 0.05 -0.37 0.00 -0.00 0.00 38 1 0.01 -0.00 0.00 0.32 -0.15 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.02 -0.05 0.35 0.00 0.00 -0.00 40 1 -0.01 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 0.04 -0.11 0.20 -0.00 0.00 -0.00 0.26 -0.00 -0.32 42 1 -0.45 0.21 0.10 0.00 -0.00 -0.00 0.05 -0.10 0.17 43 1 -0.12 0.12 -0.13 -0.00 -0.00 0.00 -0.23 0.00 0.30 44 1 0.01 0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 45 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 2425.3446 3089.5138 3122.2746 Red. masses -- 12.6851 1.0346 1.0616 Frc consts -- 43.9633 5.8186 6.0973 IR Inten -- 42.3962 15.1925 5.6713 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.37 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.04 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 -0.02 0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 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 0.53 -0.32 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.01 -0.01 0.00 0.25 -0.18 0.07 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.51 0.41 -0.17 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.22 0.62 46 1 0.00 -0.00 -0.00 -0.43 0.27 -0.10 -0.02 0.01 -0.01 47 1 0.00 -0.00 -0.00 0.50 0.35 -0.10 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.56 0.00 0.01 -0.01 124 125 126 A A A Frequencies -- 3125.8712 3171.1980 3184.1152 Red. masses -- 1.0821 1.1036 1.1076 Frc consts -- 6.2298 6.5388 6.6162 IR Inten -- 3.1107 19.9338 1.1443 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.04 0.05 -0.07 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.74 -0.52 0.22 -0.02 0.01 -0.00 0.01 -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 44 1 0.17 -0.14 0.05 -0.00 0.00 -0.00 0.53 -0.42 0.16 45 1 0.02 0.08 -0.23 0.00 0.00 0.00 -0.08 -0.22 0.66 46 1 -0.07 0.04 -0.02 -0.07 0.06 -0.03 -0.07 0.05 -0.02 47 1 -0.05 -0.03 0.01 -0.58 -0.41 0.10 -0.03 -0.02 0.01 48 1 0.00 0.01 -0.04 0.00 -0.19 0.65 0.00 0.01 -0.04 127 128 129 A A A Frequencies -- 3186.6998 3227.4192 3239.1934 Red. masses -- 1.1036 1.0888 1.0896 Frc consts -- 6.6030 6.6820 6.7360 IR Inten -- 6.0371 4.8939 0.7953 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.07 0.03 -0.04 -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 -0.07 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.09 -0.07 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.76 -0.35 -0.33 -0.05 0.02 0.02 38 1 -0.00 0.00 0.00 -0.08 -0.01 0.42 0.00 0.00 -0.01 39 1 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.72 -0.31 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.10 -0.02 0.53 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.06 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.02 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.69 -0.45 0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.22 0.17 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.02 -0.12 0.41 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3245.8213 3246.6081 3253.3779 Red. masses -- 1.0961 1.0903 1.0959 Frc consts -- 6.8037 6.7710 6.8345 IR Inten -- 2.1874 0.6111 0.2666 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.07 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 -0.01 0.03 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.06 0.04 -0.03 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.36 0.17 0.15 0.00 -0.00 -0.00 0.04 -0.02 -0.02 38 1 -0.16 -0.02 0.88 0.00 0.00 -0.00 0.02 0.00 -0.08 39 1 -0.06 0.02 0.02 -0.00 0.00 0.00 -0.46 0.20 0.19 40 1 -0.01 -0.00 0.07 0.00 -0.00 -0.00 -0.15 -0.03 0.82 41 1 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.04 0.15 -0.40 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.67 -0.51 0.32 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3261.5286 3273.5847 3284.5566 Red. masses -- 1.0965 1.0921 1.0987 Frc consts -- 6.8724 6.8954 6.9837 IR Inten -- 0.1466 9.5562 1.1469 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.07 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.03 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.03 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.05 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.58 -0.36 0.72 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 -0.02 0.01 -0.01 0.74 -0.56 0.37 0.00 0.00 -0.00 42 1 -0.09 -0.32 0.84 -0.00 -0.01 0.03 0.00 0.00 -0.00 43 1 0.32 -0.24 0.15 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3301.0979 3308.1384 3758.8105 Red. masses -- 1.0986 1.0954 1.0660 Frc consts -- 7.0534 7.0632 8.8735 IR Inten -- 3.7690 6.6337 319.9871 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 0.02 -0.06 5 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.08 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.88 0.02 0.45 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.06 0.04 -0.08 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 -0.02 -0.37 0.93 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 -0.51 -0.20 0.83 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7599.08483******************** X 0.08150 0.96611 -0.24491 Y -0.50961 0.25157 0.82281 Z 0.85654 0.05776 0.51284 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01140 0.00348 0.00312 Rotational constants (GHZ): 0.23749 0.07259 0.06491 Zero-point vibrational energy 952411.2 (Joules/Mol) 227.63174 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.40 34.89 37.75 47.75 52.40 (Kelvin) 67.84 89.97 98.40 111.13 126.97 156.01 199.36 224.11 231.97 255.75 276.71 293.35 321.45 332.52 373.10 400.41 416.56 428.51 443.98 461.33 491.09 558.16 571.36 587.06 591.97 595.27 627.21 672.14 680.84 693.40 730.69 779.02 795.74 817.56 824.95 835.40 846.69 913.69 931.35 945.47 951.77 984.60 1016.40 1021.46 1039.41 1058.37 1076.83 1126.29 1131.63 1139.03 1141.28 1157.14 1216.48 1241.89 1257.70 1266.35 1277.44 1306.64 1315.38 1324.58 1347.15 1380.89 1392.35 1415.29 1425.87 1443.40 1451.53 1484.85 1497.24 1504.11 1533.95 1549.84 1582.36 1611.93 1637.48 1649.71 1667.47 1683.08 1709.24 1737.18 1737.47 1766.97 1786.04 1790.96 1800.13 1826.40 1837.29 1905.68 1911.35 1918.14 1930.52 1935.89 1946.86 1975.77 1988.82 2010.51 2017.79 2036.24 2074.71 2081.83 2107.27 2135.14 2161.33 2167.54 2175.04 2184.55 2218.45 2252.55 2290.92 2308.18 2316.91 2379.18 2435.37 2449.48 2467.13 3489.53 4445.12 4492.26 4497.43 4562.65 4581.23 4584.95 4643.54 4660.48 4670.01 4671.14 4680.89 4692.61 4709.96 4725.74 4749.54 4759.67 5408.09 Zero-point correction= 0.362754 (Hartree/Particle) Thermal correction to Energy= 0.389072 Thermal correction to Enthalpy= 0.390017 Thermal correction to Gibbs Free Energy= 0.302585 Sum of electronic and zero-point Energies= -1794.503216 Sum of electronic and thermal Energies= -1794.476898 Sum of electronic and thermal Enthalpies= -1794.475954 Sum of electronic and thermal Free Energies= -1794.563385 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.147 100.643 184.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.905 Vibrational 242.369 94.681 102.994 Vibration 1 0.593 1.987 7.633 Vibration 2 0.593 1.985 6.251 Vibration 3 0.593 1.985 6.095 Vibration 4 0.594 1.983 5.629 Vibration 5 0.594 1.982 5.445 Vibration 6 0.595 1.979 4.933 Vibration 7 0.597 1.972 4.376 Vibration 8 0.598 1.969 4.199 Vibration 9 0.599 1.964 3.960 Vibration 10 0.601 1.957 3.699 Vibration 11 0.606 1.942 3.297 Vibration 12 0.614 1.915 2.824 Vibration 13 0.620 1.896 2.601 Vibration 14 0.622 1.890 2.535 Vibration 15 0.628 1.870 2.352 Vibration 16 0.634 1.851 2.205 Vibration 17 0.640 1.834 2.098 Vibration 18 0.649 1.805 1.931 Vibration 19 0.653 1.793 1.870 Vibration 20 0.668 1.747 1.666 Vibration 21 0.679 1.714 1.544 Vibration 22 0.686 1.693 1.477 Vibration 23 0.691 1.678 1.429 Vibration 24 0.698 1.657 1.370 Vibration 25 0.706 1.634 1.307 Vibration 26 0.721 1.593 1.206 Vibration 27 0.756 1.496 1.008 Vibration 28 0.764 1.476 0.973 Vibration 29 0.773 1.453 0.934 Vibration 30 0.775 1.445 0.922 Vibration 31 0.777 1.440 0.914 Vibration 32 0.796 1.392 0.839 Vibration 33 0.824 1.323 0.746 Vibration 34 0.830 1.309 0.729 Vibration 35 0.838 1.290 0.705 Vibration 36 0.863 1.233 0.639 Vibration 37 0.897 1.158 0.562 Vibration 38 0.908 1.133 0.538 Vibration 39 0.924 1.100 0.508 Vibration 40 0.930 1.089 0.498 Vibration 41 0.937 1.073 0.484 Vibration 42 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.661418-139 -139.179524 -320.472697 Total V=0 0.473921D+28 27.675706 63.725668 Vib (Bot) 0.709708-155 -155.148920 -357.243591 Vib (Bot) 1 0.171311D+02 1.233786 2.840897 Vib (Bot) 2 0.853944D+01 0.931430 2.144696 Vib (Bot) 3 0.789239D+01 0.897208 2.065899 Vib (Bot) 4 0.623777D+01 0.795029 1.830623 Vib (Bot) 5 0.568249D+01 0.754539 1.737389 Vib (Bot) 6 0.438516D+01 0.641985 1.478226 Vib (Bot) 7 0.330147D+01 0.518708 1.194369 Vib (Bot) 8 0.301622D+01 0.479463 1.104005 Vib (Bot) 9 0.266749D+01 0.426104 0.981140 Vib (Bot) 10 0.233060D+01 0.367469 0.846128 Vib (Bot) 11 0.188946D+01 0.276337 0.636289 Vib (Bot) 12 0.146804D+01 0.166737 0.383926 Vib (Bot) 13 0.129957D+01 0.113801 0.262036 Vib (Bot) 14 0.125347D+01 0.098113 0.225913 Vib (Bot) 15 0.113078D+01 0.053379 0.122910 Vib (Bot) 16 0.103976D+01 0.016934 0.038992 Vib (Bot) 17 0.976480D+00 -0.010337 -0.023801 Vib (Bot) 18 0.884085D+00 -0.053506 -0.123202 Vib (Bot) 19 0.851812D+00 -0.069657 -0.160390 Vib (Bot) 20 0.749266D+00 -0.125364 -0.288661 Vib (Bot) 21 0.691457D+00 -0.160235 -0.368954 Vib (Bot) 22 0.660673D+00 -0.180014 -0.414496 Vib (Bot) 23 0.639314D+00 -0.194286 -0.447360 Vib (Bot) 24 0.613290D+00 -0.212334 -0.488918 Vib (Bot) 25 0.586041D+00 -0.232072 -0.534365 Vib (Bot) 26 0.543562D+00 -0.264751 -0.609612 Vib (Bot) 27 0.463465D+00 -0.333983 -0.769024 Vib (Bot) 28 0.449777D+00 -0.347003 -0.799004 Vib (Bot) 29 0.434247D+00 -0.362263 -0.834142 Vib (Bot) 30 0.429540D+00 -0.366997 -0.845041 Vib (Bot) 31 0.426428D+00 -0.370154 -0.852312 Vib (Bot) 32 0.397835D+00 -0.400297 -0.921718 Vib (Bot) 33 0.361922D+00 -0.441385 -1.016328 Vib (Bot) 34 0.355481D+00 -0.449184 -1.034284 Vib (Bot) 35 0.346453D+00 -0.460355 -1.060008 Vib (Bot) 36 0.321358D+00 -0.493011 -1.135200 Vib (Bot) 37 0.292215D+00 -0.534297 -1.230265 Vib (Bot) 38 0.282914D+00 -0.548346 -1.262614 Vib (Bot) 39 0.271323D+00 -0.566513 -1.304444 Vib (Bot) 40 0.267528D+00 -0.572631 -1.318532 Vib (Bot) 41 0.262274D+00 -0.581244 -1.338364 Vib (Bot) 42 0.256739D+00 -0.590508 -1.359695 Vib (V=0) 0.508521D+12 11.706309 26.954773 Vib (V=0) 1 0.176384D+02 1.246460 2.870079 Vib (V=0) 2 0.905407D+01 0.956844 2.203214 Vib (V=0) 3 0.840821D+01 0.924704 2.129209 Vib (V=0) 4 0.675778D+01 0.829804 1.910694 Vib (V=0) 5 0.620444D+01 0.792703 1.825266 Vib (V=0) 6 0.491357D+01 0.691397 1.592001 Vib (V=0) 7 0.383912D+01 0.584232 1.345244 Vib (V=0) 8 0.355738D+01 0.551131 1.269025 Vib (V=0) 9 0.321395D+01 0.507039 1.167501 Vib (V=0) 10 0.288364D+01 0.459940 1.059052 Vib (V=0) 11 0.245449D+01 0.389962 0.897921 Vib (V=0) 12 0.205085D+01 0.311934 0.718254 Vib (V=0) 13 0.189244D+01 0.277022 0.637867 Vib (V=0) 14 0.184951D+01 0.267057 0.614921 Vib (V=0) 15 0.173639D+01 0.239648 0.551811 Vib (V=0) 16 0.165374D+01 0.218466 0.503037 Vib (V=0) 17 0.159705D+01 0.203318 0.468156 Vib (V=0) 18 0.151568D+01 0.180608 0.415864 Vib (V=0) 19 0.148772D+01 0.172520 0.397242 Vib (V=0) 20 0.140078D+01 0.146369 0.337027 Vib (V=0) 21 0.135330D+01 0.131393 0.302543 Vib (V=0) 22 0.132855D+01 0.123377 0.284085 Vib (V=0) 23 0.131162D+01 0.117807 0.271261 Vib (V=0) 24 0.129128D+01 0.111020 0.255634 Vib (V=0) 25 0.127035D+01 0.103925 0.239295 Vib (V=0) 26 0.123855D+01 0.092914 0.213943 Vib (V=0) 27 0.118176D+01 0.072530 0.167007 Vib (V=0) 28 0.117253D+01 0.069125 0.159165 Vib (V=0) 29 0.116225D+01 0.065298 0.150355 Vib (V=0) 30 0.115917D+01 0.064147 0.147704 Vib (V=0) 31 0.115715D+01 0.063388 0.145957 Vib (V=0) 32 0.113896D+01 0.056509 0.130117 Vib (V=0) 33 0.111724D+01 0.048147 0.110863 Vib (V=0) 34 0.111349D+01 0.046685 0.107497 Vib (V=0) 35 0.110830D+01 0.044658 0.102828 Vib (V=0) 36 0.109437D+01 0.039163 0.090175 Vib (V=0) 37 0.107913D+01 0.033073 0.076154 Vib (V=0) 38 0.107449D+01 0.031203 0.071847 Vib (V=0) 39 0.106887D+01 0.028926 0.066605 Vib (V=0) 40 0.106707D+01 0.028194 0.064919 Vib (V=0) 41 0.106461D+01 0.027192 0.062611 Vib (V=0) 42 0.106206D+01 0.026150 0.060213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.259450D+08 7.414053 17.071489 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064921 0.000018215 -0.000003156 2 9 -0.000017592 0.000000735 0.000002231 3 9 -0.000004609 0.000004160 0.000033762 4 8 0.000034319 -0.000013811 0.000000883 5 7 -0.000032864 -0.000011564 0.000016619 6 7 0.000001558 -0.000039248 0.000048926 7 7 0.000006002 0.000014499 -0.000002638 8 7 0.000032660 -0.000001320 -0.000020320 9 7 0.000004239 -0.000000232 0.000002041 10 6 0.000105650 -0.000015952 0.000079668 11 6 -0.000079529 0.000044207 -0.000076233 12 6 -0.000005214 0.000002634 0.000019137 13 6 0.000004647 -0.000004194 0.000000582 14 6 -0.000010015 -0.000008269 0.000003949 15 6 0.000004866 -0.000017466 -0.000002814 16 6 -0.000014957 0.000010896 -0.000040341 17 6 -0.000019077 0.000003845 0.000011557 18 6 0.000034326 -0.000019668 0.000055279 19 6 -0.000001173 0.000003647 -0.000004663 20 6 0.000002204 0.000007766 -0.000012286 21 6 -0.000005440 0.000014069 -0.000001847 22 6 -0.000003441 0.000006118 0.000003438 23 6 0.000001328 0.000005273 -0.000006494 24 6 0.000004952 0.000013617 -0.000030086 25 6 0.000023731 0.000006152 -0.000027243 26 6 -0.000001093 -0.000006675 0.000000154 27 6 0.000022094 -0.000024056 -0.000013139 28 6 0.000017678 -0.000009612 -0.000015356 29 6 0.000002232 0.000002133 -0.000003728 30 6 -0.000011783 0.000010020 -0.000008779 31 6 -0.000030631 0.000011995 -0.000002949 32 1 -0.000021141 -0.000016374 -0.000006320 33 1 0.000000767 0.000006344 0.000006194 34 1 0.000022324 -0.000003901 0.000003790 35 1 -0.000007648 0.000007327 -0.000007741 36 1 0.000007892 0.000001398 -0.000012673 37 1 -0.000000691 0.000001390 0.000003337 38 1 -0.000011338 0.000004288 -0.000003942 39 1 -0.000003619 0.000010026 -0.000016663 40 1 0.000005901 0.000012045 -0.000014407 41 1 0.000007347 -0.000012027 0.000000607 42 1 -0.000002300 0.000001877 0.000016816 43 1 0.000005208 -0.000010978 0.000020112 44 1 -0.000017085 0.000008032 0.000001675 45 1 0.000002506 -0.000008993 0.000012978 46 1 0.000009189 0.000002123 0.000000315 47 1 0.000006227 0.000006023 -0.000006182 48 1 -0.000003689 -0.000016512 -0.000004051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105650 RMS 0.000021381 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 0.00012 0.00017 0.00032 0.00045 Eigenvalues --- 0.00062 0.00084 0.00126 0.00147 0.00175 Eigenvalues --- 0.00218 0.00271 0.00518 0.00689 0.00800 Eigenvalues --- 0.00877 0.00972 0.01050 0.01263 0.01453 Eigenvalues --- 0.01475 0.01487 0.01661 0.02016 0.02043 Eigenvalues --- 0.02425 0.02606 0.02670 0.03094 0.03290 Eigenvalues --- 0.03439 0.03479 0.03831 0.03908 0.03957 Eigenvalues --- 0.04513 0.04847 0.04954 0.05167 0.05223 Eigenvalues --- 0.05688 0.05858 0.05902 0.06047 0.06208 Eigenvalues --- 0.06343 0.07139 0.07246 0.07750 0.07991 Eigenvalues --- 0.08345 0.08626 0.08807 0.09273 0.09491 Eigenvalues --- 0.09570 0.10095 0.10346 0.10648 0.11081 Eigenvalues --- 0.11530 0.11789 0.12111 0.12471 0.13459 Eigenvalues --- 0.14116 0.14606 0.15920 0.16052 0.17990 Eigenvalues --- 0.18509 0.19022 0.19533 0.19658 0.19781 Eigenvalues --- 0.20623 0.21738 0.22175 0.22372 0.23584 Eigenvalues --- 0.24867 0.25834 0.26263 0.27005 0.28209 Eigenvalues --- 0.28366 0.29304 0.29940 0.30485 0.32346 Eigenvalues --- 0.36089 0.37968 0.40787 0.45025 0.45155 Eigenvalues --- 0.46380 0.50649 0.54788 0.58785 0.59815 Eigenvalues --- 0.62243 0.66408 0.68111 0.69929 0.70241 Eigenvalues --- 0.72417 0.74086 0.75124 0.78756 0.79775 Eigenvalues --- 0.81004 0.81275 0.81793 0.83677 0.87337 Eigenvalues --- 0.89427 0.91145 0.93606 0.94261 0.98881 Eigenvalues --- 1.00134 1.01566 1.02436 1.08313 1.09483 Eigenvalues --- 1.13736 1.14520 1.17254 1.19295 1.20861 Eigenvalues --- 1.27755 1.28679 1.31966 1.32171 1.33839 Eigenvalues --- 1.33947 1.39631 2.84137 Quadratic step=3.556D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.850D-06. Angle between NR and scaled steps= 2.86 degrees. Angle between quadratic step and forces= 83.52 degrees. Linear search not attempted -- first point. B after Tr= 0.006253 -0.003102 0.004114 Rot= 1.000000 0.000119 0.000014 -0.000179 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.61563 -0.00006 0.00000 -0.01963 -0.01906 -5.63469 Y1 14.92841 0.00002 0.00000 -0.02674 -0.02889 14.89953 Z1 12.53104 -0.00000 0.00000 -0.01597 -0.01555 12.51549 X2 -3.89271 -0.00002 0.00000 0.00059 -0.00061 -3.89332 Y2 20.37413 0.00000 0.00000 0.01425 0.01106 20.38519 Z2 5.46947 0.00000 0.00000 0.00750 0.00665 5.47613 X3 4.36206 -0.00000 0.00000 -0.00868 -0.00892 4.35314 Y3 18.17409 0.00000 0.00000 0.00393 0.00234 18.17643 Z3 -0.16644 0.00003 0.00000 -0.00227 -0.00235 -0.16879 X4 2.07934 0.00003 0.00000 -0.01442 -0.01408 2.06526 Y4 15.88995 -0.00001 0.00000 -0.01704 -0.01744 15.87251 Z4 8.29073 0.00000 0.00000 -0.01075 -0.01035 8.28038 X5 2.17252 -0.00003 0.00000 0.01026 0.00873 2.18125 Y5 21.01826 -0.00001 0.00000 -0.03492 -0.03496 20.98330 Z5 9.59769 0.00002 0.00000 0.02345 0.02264 9.62033 X6 4.06569 0.00000 0.00000 -0.00382 -0.00518 4.06051 Y6 20.44800 -0.00004 0.00000 -0.06075 -0.05973 20.38827 Z6 11.20290 0.00005 0.00000 0.03109 0.03048 11.23338 X7 5.29040 0.00001 0.00000 0.04153 0.03916 5.32955 Y7 23.48479 0.00001 0.00000 -0.06262 -0.06179 23.42300 Z7 8.45638 -0.00000 0.00000 0.04935 0.04805 8.50443 X8 -0.90057 0.00003 0.00000 -0.01364 -0.01271 -0.91328 Y8 13.91044 -0.00000 0.00000 0.00073 0.00021 13.91065 Z8 12.25375 -0.00002 0.00000 -0.01112 -0.01034 12.24341 X9 7.02253 0.00000 0.00000 0.03450 0.03716 7.05970 Y9 8.11149 -0.00000 0.00000 0.07956 0.08440 8.19590 Z9 22.81853 0.00000 0.00000 -0.00887 -0.00650 22.81203 X10 5.88481 0.00011 0.00000 0.01587 0.01399 5.89880 Y10 21.97601 -0.00002 0.00000 -0.07640 -0.07490 21.90110 Z10 10.44873 0.00008 0.00000 0.04664 0.04572 10.49445 X11 2.94508 -0.00008 0.00000 0.03719 0.03506 2.98014 Y11 22.81732 0.00004 0.00000 -0.03681 -0.03695 22.78037 Z11 7.96651 -0.00008 0.00000 0.03419 0.03298 7.99949 X12 -0.17093 -0.00001 0.00000 -0.00228 -0.00331 -0.17424 Y12 19.61865 0.00000 0.00000 -0.01472 -0.01559 19.60306 Z12 9.67661 0.00002 0.00000 0.00451 0.00396 9.68057 X13 -0.10469 0.00000 0.00000 -0.01001 -0.01017 -0.11486 Y13 17.32306 -0.00000 0.00000 -0.00837 -0.00965 17.31342 Z13 7.85655 0.00000 0.00000 -0.00461 -0.00461 7.85194 X14 -2.51764 -0.00001 0.00000 -0.01538 -0.01497 -2.53262 Y14 15.66656 -0.00001 0.00000 -0.00227 -0.00433 15.66223 Z14 8.21542 0.00000 0.00000 -0.01066 -0.01034 8.20507 X15 -2.44415 0.00000 0.00000 -0.02151 -0.02022 -2.46437 Y15 13.34612 -0.00002 0.00000 0.00268 0.00023 13.34634 Z15 6.47784 -0.00000 0.00000 -0.01767 -0.01680 6.46104 X16 -2.75415 -0.00001 0.00000 -0.01692 -0.01628 -2.77044 Y16 14.81893 0.00001 0.00000 -0.00899 -0.01049 14.80844 Z16 10.92260 -0.00004 0.00000 -0.01292 -0.01240 10.91020 X17 -4.15964 -0.00002 0.00000 -0.01471 -0.01377 -4.17341 Y17 13.65716 0.00000 0.00000 -0.01943 -0.02044 13.63672 Z17 15.14025 0.00001 0.00000 -0.01475 -0.01399 15.12626 X18 -1.65401 0.00003 0.00000 -0.01172 -0.01062 -1.66463 Y18 13.25131 -0.00002 0.00000 -0.00421 -0.00443 13.24688 Z18 14.66368 0.00006 0.00000 -0.01206 -0.01114 14.65254 X19 5.56529 -0.00000 0.00000 0.02614 0.02854 5.59383 Y19 8.98949 0.00000 0.00000 0.06482 0.06881 9.05830 Z19 21.44445 -0.00000 0.00000 -0.00944 -0.00732 21.43713 X20 0.20919 0.00000 0.00000 -0.00386 -0.00244 0.20676 Y20 12.17700 0.00001 0.00000 0.01123 0.01210 12.18910 Z20 16.43450 -0.00001 0.00000 -0.01122 -0.01000 16.42450 X21 -0.26692 -0.00001 0.00000 -0.00642 -0.00505 -0.27196 Y21 12.10024 0.00001 0.00000 0.00179 0.00311 12.10334 Z21 19.03552 -0.00000 0.00000 -0.01204 -0.01081 19.02470 X22 1.47872 -0.00000 0.00000 0.00341 0.00511 1.48382 Y22 11.05328 0.00001 0.00000 0.01910 0.02144 11.07471 Z22 20.68282 0.00000 0.00000 -0.01150 -0.00997 20.67285 X23 3.74754 0.00000 0.00000 0.01581 0.01787 3.76541 Y23 10.07686 0.00001 0.00000 0.04646 0.04939 10.12625 Z23 19.73940 -0.00001 0.00000 -0.01015 -0.00833 19.73107 X24 4.25234 0.00000 0.00000 0.01810 0.02020 4.27255 Y24 10.16425 0.00001 0.00000 0.05605 0.05855 10.22279 Z24 17.14719 -0.00003 0.00000 -0.00941 -0.00760 17.13959 X25 2.49059 0.00002 0.00000 0.00829 0.01007 2.50066 Y25 11.20923 0.00001 0.00000 0.03838 0.03985 11.24908 Z25 15.51226 -0.00003 0.00000 -0.00993 -0.00842 15.50384 X26 0.05873 -0.00000 0.00000 -0.00694 -0.00738 0.05135 Y26 18.28164 -0.00001 0.00000 0.00129 -0.00057 18.28107 Z26 5.14564 0.00000 0.00000 -0.00095 -0.00118 5.14447 X27 2.16895 0.00002 0.00000 -0.00947 -0.00967 2.15928 Y27 17.74868 -0.00002 0.00000 -0.00178 -0.00324 17.74544 Z27 3.66182 -0.00001 0.00000 -0.00357 -0.00361 3.65821 X28 2.31978 0.00002 0.00000 -0.00639 -0.00687 2.31291 Y28 18.70983 -0.00001 0.00000 0.00664 0.00465 18.71448 Z28 1.22819 -0.00002 0.00000 -0.00002 -0.00028 1.22791 X29 0.43970 0.00000 0.00000 -0.00086 -0.00184 0.43786 Y29 20.20761 0.00000 0.00000 0.01789 0.01499 20.22260 Z29 0.18774 -0.00000 0.00000 0.00611 0.00543 0.19316 X30 -1.67363 -0.00001 0.00000 0.00155 0.00032 -1.67331 Y30 20.75396 0.00001 0.00000 0.02061 0.01730 20.77127 Z30 1.65276 -0.00001 0.00000 0.00861 0.00774 1.66050 X31 -1.82274 -0.00003 0.00000 -0.00164 -0.00259 -1.82533 Y31 19.78795 0.00001 0.00000 0.01225 0.00947 19.79742 Z31 4.07942 -0.00000 0.00000 0.00506 0.00441 4.08384 X32 7.70363 -0.00002 0.00000 0.01141 0.00950 7.71312 Y32 22.01362 -0.00002 0.00000 -0.09883 -0.09646 21.91716 Z32 11.37455 -0.00001 0.00000 0.05617 0.05530 11.42985 X33 1.74218 0.00000 0.00000 0.05250 0.05014 1.79232 Y33 23.56187 0.00001 0.00000 -0.01875 -0.01966 23.54221 Z33 6.49084 0.00001 0.00000 0.03085 0.02942 6.52026 X34 1.98039 0.00002 0.00000 -0.01182 -0.01130 1.96909 Y34 15.23088 -0.00000 0.00000 -0.01396 -0.01399 15.21690 Z34 10.00171 0.00000 0.00000 -0.00936 -0.00881 9.99291 X35 -4.16755 -0.00001 0.00000 -0.01199 -0.01198 -4.17953 Y35 16.82306 0.00001 0.00000 0.00401 0.00125 16.82431 Z35 7.75470 -0.00001 0.00000 -0.00744 -0.00744 7.74726 X36 -5.21292 0.00001 0.00000 -0.01413 -0.01308 -5.22601 Y36 13.24059 0.00000 0.00000 -0.02503 -0.02600 13.21458 Z36 16.83692 -0.00001 0.00000 -0.01579 -0.01497 16.82195 X37 -1.99914 -0.00000 0.00000 -0.01648 -0.01540 -2.01454 Y37 12.90064 0.00000 0.00000 -0.01917 -0.01829 12.88235 Z37 19.78627 0.00000 0.00000 -0.01289 -0.01190 19.77438 X38 1.11232 -0.00001 0.00000 0.00129 0.00295 1.11527 Y38 10.99957 0.00000 0.00000 0.01180 0.01448 11.01405 Z38 22.69787 -0.00000 0.00000 -0.01208 -0.01055 22.68732 X39 6.01827 -0.00000 0.00000 0.02762 0.03001 6.04828 Y39 9.40990 0.00001 0.00000 0.07755 0.08052 9.49042 Z39 16.43277 -0.00002 0.00000 -0.00858 -0.00654 16.42623 X40 2.86156 0.00001 0.00000 0.01038 0.01219 2.87375 Y40 11.27541 0.00001 0.00000 0.04588 0.04700 11.32242 Z40 13.49898 -0.00001 0.00000 -0.00928 -0.00777 13.49121 X41 3.68742 0.00001 0.00000 -0.01380 -0.01361 3.67381 Y41 16.60976 -0.00001 0.00000 -0.01072 -0.01146 16.59830 Z41 4.42398 0.00000 0.00000 -0.00824 -0.00797 4.41601 X42 0.64454 -0.00000 0.00000 0.00143 0.00024 0.64478 Y42 20.92165 0.00000 0.00000 0.02436 0.02108 20.94273 Z42 -1.71983 0.00002 0.00000 0.00881 0.00797 -1.71186 X43 -3.20607 0.00001 0.00000 0.00575 0.00413 -3.20195 Y43 21.91552 -0.00001 0.00000 0.02900 0.02498 21.94050 Z43 0.94822 0.00002 0.00000 0.01343 0.01224 0.96046 X44 -1.73916 -0.00002 0.00000 0.01082 0.00934 -1.72982 Y44 20.87202 0.00001 0.00000 0.00011 -0.00143 20.87059 Z44 9.19860 0.00000 0.00000 0.00059 -0.00031 9.19830 X45 -0.38879 0.00000 0.00000 -0.01829 -0.01915 -0.40795 Y45 18.97022 -0.00001 0.00000 -0.02001 -0.02050 18.94972 Z45 11.62333 0.00001 0.00000 0.00084 0.00044 11.62377 X46 -0.74454 0.00001 0.00000 -0.02455 -0.02287 -0.76741 Y46 12.24425 0.00000 0.00000 -0.00304 -0.00479 12.23946 Z46 6.86758 0.00000 0.00000 -0.02054 -0.01936 6.84822 X47 -4.10257 0.00001 0.00000 -0.02490 -0.02319 -4.12576 Y47 12.15703 0.00001 0.00000 0.00637 0.00339 12.16042 Z47 6.79016 -0.00001 0.00000 -0.02173 -0.02062 6.76954 X48 -2.41521 -0.00000 0.00000 -0.01948 -0.01835 -2.43355 Y48 13.92865 -0.00002 0.00000 0.00828 0.00537 13.93402 Z48 4.49763 -0.00000 0.00000 -0.01601 -0.01528 4.48235 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.096459 0.001800 NO RMS Displacement 0.024957 0.001200 NO Predicted change in Energy=-4.829847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327333D+01 0.831997D+01 0.277524D+02 x -0.312670D+01 -0.794728D+01 -0.265093D+02 y 0.120276D+00 0.305710D+00 0.101974D+01 z -0.961229D+00 -0.244320D+01 -0.814964D+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 0.271805D+03 0.402774D+02 0.448147D+02 aniso 0.202481D+03 0.300046D+02 0.333846D+02 xx 0.285065D+03 0.422423D+02 0.470009D+02 yx -0.383976D+02 -0.568994D+01 -0.633092D+01 yy 0.195614D+03 0.289870D+02 0.322524D+02 zx 0.329334D+02 0.488023D+01 0.542998D+01 zy -0.783361D+02 -0.116082D+02 -0.129159D+02 zz 0.334737D+03 0.496029D+02 0.551906D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.21960978 -15.22091985 2.23280241 9 -5.81887349 -20.44822572 2.86082774 9 1.93756062 -18.26735722 -3.44999186 8 -6.87545565 -16.23441439 -3.83694989 7 -7.95727510 -21.40792739 -4.12130854 7 -8.94814170 -20.94860796 -6.42201225 7 -5.88133547 -23.91453722 -6.67374309 7 -11.59283077 -14.32173918 -2.22701892 7 -19.50676965 -9.13200556 -13.11068439 6 -7.65019803 -22.49666420 -7.88203146 6 -6.12268047 -23.16613474 -4.31415611 6 -8.76123887 -19.94909726 -1.95744303 6 -7.06547793 -17.59082745 -1.57059487 6 -8.16430283 -15.88377081 0.56802345 6 -6.54585792 -13.50389879 0.92280576 6 -10.84291237 -15.13008656 -0.03218502 6 -15.31735033 -14.08636382 0.02911676 6 -14.13473599 -13.73141334 -2.23923702 6 -18.59987039 -9.91905458 -11.28295034 6 -15.30629661 -12.77383572 -4.57846386 6 -17.93318763 -12.77980979 -4.89030087 6 -19.02066891 -11.84183278 -7.07994616 6 -17.47738720 -10.89333041 -9.00597765 6 -14.85015706 -10.89906725 -8.72374062 6 -13.77929752 -11.83508482 -6.52239787 6 -4.40183590 -18.45322931 -0.89539973 6 -2.37705828 -17.92355097 -2.49494408 6 0.01807759 -18.79836895 -1.88904978 6 0.49850416 -20.20534481 0.26737638 6 -1.50886576 -20.74762454 1.87590364 6 -3.89697729 -19.86773994 1.27024018 1 -7.99752690 -22.61759742 -9.88986466 1 -5.04740307 -23.82304778 -2.70444605 1 -8.55683799 -15.63622144 -4.26908243 1 -8.17907764 -16.97737265 2.32180924 1 -17.25971878 -13.70399314 0.52168175 1 -19.13908381 -13.55997195 -3.42672431 1 -21.05489426 -11.85227972 -7.32366254 1 -13.66778918 -10.16717053 -10.22848703 1 -11.74508034 -11.83729205 -6.28311417 1 -2.68848731 -16.85502318 -4.21105382 1 2.40035959 -20.85411152 0.65811279 1 -1.25597449 -21.84050540 3.58927694 1 -8.73280228 -21.14104594 -0.27303447 1 -10.70255523 -19.36696258 -2.34482654 1 -6.44715942 -12.46361642 -0.85561000 1 -7.36518696 -12.28253351 2.37153503 1 -4.63002092 -14.01384391 1.49806116 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327333D+01 0.831997D+01 0.277524D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.327333D+01 0.831997D+01 0.277524D+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 0.271805D+03 0.402774D+02 0.448147D+02 aniso 0.202481D+03 0.300046D+02 0.333846D+02 xx 0.315225D+03 0.467116D+02 0.519736D+02 yx -0.586740D+02 -0.869459D+01 -0.967404D+01 yy 0.188101D+03 0.278738D+02 0.310137D+02 zx 0.449955D+02 0.666764D+01 0.741875D+01 zy -0.542374D+02 -0.803716D+01 -0.894255D+01 zz 0.312090D+03 0.462469D+02 0.514566D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Mar-2024\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,-2.971661,7.899777,6.631143\F,-2.059933,1 0.781526,2.894321\F,2.308302,9.617316,-0.088077\O,1.100341,8.408598,4. 387265\N,1.149646,11.122385,5.078878\N,2.151471,10.820616,5.928322\N,2 .799558,12.427616,4.474923\N,-0.47656,7.361086,6.484403\N,3.716165,4.2 92418,12.075046\C,3.114108,11.629203,5.529228\C,1.558469,12.074407,4.2 15695\C,-0.09045,10.381743,5.120639\C,-0.055399,9.166971,4.157509\C,-1 .33228,8.290386,4.347411\C,-1.293388,7.062461,3.427925\C,-1.457435,7.8 41842,5.77999\C,-2.201185,7.227056,8.011876\C,-0.875264,7.012293,7.759 687\C,2.945024,4.757031,11.347915\C,0.110701,6.443789,8.696765\C,-0.14 1246,6.403169,10.073161\C,0.782503,5.849142,10.944876\C,1.983113,5.332 447,10.445643\C,2.250243,5.378687,9.073903\C,1.317961,5.931667,8.20873 4\C,0.031079,9.674229,2.722957\C,1.14776,9.392196,1.93775\C,1.227573,9 .900815,0.649931\C,0.23268,10.693405,0.099347\C,-0.885646,10.982524,0. 874604\C,-0.964553,10.471332,2.158738\H,4.076584,11.649104,6.019153\H, 0.921923,12.468405,3.434803\H,1.047976,8.059836,5.292678\H,-2.205374,8 .90238,4.103613\H,-2.758561,7.006616,8.909713\H,-1.0579,6.826727,10.47 0445\H,0.588612,5.82072,12.011197\H,3.184731,4.979505,8.695848\H,1.514 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SIR BOYLE ROCHE Job cpu time: 0 days 5 hours 48 minutes 33.3 seconds. Elapsed time: 0 days 1 hours 27 minutes 16.0 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 21:49:05 2024.