Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_IR.com Output=isavuconazole_2113413_APFD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-46641.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= 46643. 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 26-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------- # apfd/6-31g(d,p) nosymm p freq int=ultrafine --------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-44,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 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 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436233 0.0578090 0.0549612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.7824838023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 13 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPFD) = -1753.56377113 A.U. after 22 cycles NFock= 22 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.11562310D+02 **** Warning!!: The smallest alpha delta epsilon is 0.36185802D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.07D+03 2.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 5.18D+02 4.76D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 6.33D+00 3.05D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.89D-02 2.24D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.19D-04 1.30D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.92D-07 3.77D-05. 58 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.59D-10 1.21D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.36D-13 3.69D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 4.51D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 835 with 132 vectors. Isotropic polarizability for W= 0.000000 395.91 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 -- -89.04409 -24.76371 -24.76291 -19.24850 -14.46423 Alpha occ. eigenvalues -- -14.40808 -14.39237 -14.37904 -14.35981 -10.33271 Alpha occ. eigenvalues -- -10.32033 -10.31142 -10.30640 -10.29738 -10.29265 Alpha occ. eigenvalues -- -10.28192 -10.27899 -10.27655 -10.27504 -10.26716 Alpha occ. eigenvalues -- -10.26318 -10.26076 -10.25842 -10.25609 -10.25607 Alpha occ. eigenvalues -- -10.25312 -10.24844 -10.23881 -10.23463 -10.22615 Alpha occ. eigenvalues -- -8.05946 -6.00586 -6.00222 -5.99966 -1.25085 Alpha occ. eigenvalues -- -1.24635 -1.11201 -1.10089 -1.02543 -0.93550 Alpha occ. eigenvalues -- -0.93211 -0.91274 -0.90034 -0.87111 -0.85916 Alpha occ. eigenvalues -- -0.85765 -0.83141 -0.80149 -0.79829 -0.77497 Alpha occ. eigenvalues -- -0.76786 -0.74149 -0.69374 -0.68367 -0.65826 Alpha occ. eigenvalues -- -0.65217 -0.63861 -0.63312 -0.62290 -0.60984 Alpha occ. eigenvalues -- -0.59872 -0.59058 -0.57339 -0.56399 -0.55576 Alpha occ. eigenvalues -- -0.54530 -0.53794 -0.52480 -0.51977 -0.51247 Alpha occ. eigenvalues -- -0.49949 -0.48697 -0.48310 -0.47956 -0.47589 Alpha occ. eigenvalues -- -0.47045 -0.46497 -0.46012 -0.45402 -0.45103 Alpha occ. eigenvalues -- -0.44628 -0.44109 -0.43668 -0.43124 -0.42793 Alpha occ. eigenvalues -- -0.42022 -0.40749 -0.40304 -0.39237 -0.39055 Alpha occ. eigenvalues -- -0.38152 -0.37608 -0.37474 -0.36788 -0.34812 Alpha occ. eigenvalues -- -0.34390 -0.33844 -0.33616 -0.32845 -0.32139 Alpha occ. eigenvalues -- -0.30023 -0.29781 -0.28472 -0.28011 -0.27414 Alpha occ. eigenvalues -- -0.27034 -0.25120 -0.20014 Alpha virt. eigenvalues -- -0.16396 -0.08185 -0.03666 -0.02597 -0.00866 Alpha virt. eigenvalues -- -0.00493 0.00222 0.00855 0.02984 0.03128 Alpha virt. eigenvalues -- 0.04903 0.05943 0.06820 0.09130 0.09563 Alpha virt. eigenvalues -- 0.09741 0.10393 0.11518 0.13081 0.13456 Alpha virt. eigenvalues -- 0.13627 0.14174 0.14880 0.15639 0.15930 Alpha virt. eigenvalues -- 0.16615 0.16759 0.17058 0.17666 0.18292 Alpha virt. eigenvalues -- 0.18978 0.19477 0.19877 0.21061 0.21699 Alpha virt. eigenvalues -- 0.22759 0.22943 0.24552 0.25126 0.26165 Alpha virt. eigenvalues -- 0.26633 0.27661 0.28681 0.29094 0.30872 Alpha virt. eigenvalues -- 0.31316 0.32308 0.33306 0.34008 0.34441 Alpha virt. eigenvalues -- 0.35351 0.36026 0.37812 0.39574 0.40016 Alpha virt. eigenvalues -- 0.40584 0.43322 0.43673 0.44317 0.46080 Alpha virt. eigenvalues -- 0.47039 0.47997 0.48881 0.48907 0.49413 Alpha virt. eigenvalues -- 0.49984 0.50702 0.51761 0.52297 0.52644 Alpha virt. eigenvalues -- 0.53074 0.53220 0.53807 0.54266 0.55194 Alpha virt. eigenvalues -- 0.55619 0.55920 0.56520 0.56662 0.56923 Alpha virt. eigenvalues -- 0.57880 0.58500 0.58865 0.59417 0.59748 Alpha virt. eigenvalues -- 0.60582 0.61150 0.61720 0.62103 0.62621 Alpha virt. eigenvalues -- 0.63380 0.63906 0.64604 0.65822 0.66078 Alpha virt. eigenvalues -- 0.66431 0.66537 0.67089 0.67255 0.68102 Alpha virt. eigenvalues -- 0.70035 0.70325 0.70791 0.71458 0.72060 Alpha virt. eigenvalues -- 0.72252 0.72439 0.73255 0.74169 0.75330 Alpha virt. eigenvalues -- 0.75985 0.76785 0.76906 0.77116 0.77936 Alpha virt. eigenvalues -- 0.78192 0.78302 0.79248 0.79603 0.80767 Alpha virt. eigenvalues -- 0.81352 0.82058 0.82372 0.83221 0.83856 Alpha virt. eigenvalues -- 0.84348 0.84740 0.84928 0.85611 0.86231 Alpha virt. eigenvalues -- 0.86514 0.87329 0.87893 0.88010 0.88300 Alpha virt. eigenvalues -- 0.89271 0.89505 0.90057 0.90564 0.92229 Alpha virt. eigenvalues -- 0.92310 0.93021 0.93955 0.94588 0.95480 Alpha virt. eigenvalues -- 0.96953 0.98137 0.98238 0.99809 1.00644 Alpha virt. eigenvalues -- 1.01379 1.02324 1.03698 1.04430 1.05752 Alpha virt. eigenvalues -- 1.06602 1.09500 1.09902 1.10455 1.12178 Alpha virt. eigenvalues -- 1.12591 1.14807 1.15504 1.16224 1.17567 Alpha virt. eigenvalues -- 1.18661 1.20593 1.21103 1.21623 1.22203 Alpha virt. eigenvalues -- 1.22321 1.23705 1.24173 1.24678 1.26211 Alpha virt. eigenvalues -- 1.26612 1.28299 1.29362 1.30072 1.31148 Alpha virt. eigenvalues -- 1.31657 1.32943 1.34406 1.35016 1.35417 Alpha virt. eigenvalues -- 1.35521 1.36260 1.36624 1.37290 1.37897 Alpha virt. eigenvalues -- 1.38375 1.39743 1.40458 1.41808 1.42637 Alpha virt. eigenvalues -- 1.43071 1.43825 1.45249 1.46499 1.46664 Alpha virt. eigenvalues -- 1.47026 1.48313 1.49310 1.49774 1.50479 Alpha virt. eigenvalues -- 1.51883 1.52140 1.52647 1.54226 1.56291 Alpha virt. eigenvalues -- 1.57497 1.58940 1.61213 1.61845 1.63165 Alpha virt. eigenvalues -- 1.66072 1.66421 1.68000 1.69663 1.71116 Alpha virt. eigenvalues -- 1.71796 1.74158 1.75138 1.75891 1.76296 Alpha virt. eigenvalues -- 1.76495 1.77854 1.78694 1.79191 1.80117 Alpha virt. eigenvalues -- 1.81191 1.81625 1.82709 1.83330 1.84270 Alpha virt. eigenvalues -- 1.84729 1.86416 1.87405 1.87705 1.88235 Alpha virt. eigenvalues -- 1.88613 1.90122 1.90654 1.91306 1.91515 Alpha virt. eigenvalues -- 1.92328 1.92717 1.93967 1.95085 1.95547 Alpha virt. eigenvalues -- 1.95732 1.96215 1.96992 1.97858 1.99070 Alpha virt. eigenvalues -- 1.99713 2.00721 2.01655 2.01858 2.02733 Alpha virt. eigenvalues -- 2.03842 2.04771 2.05431 2.05449 2.06373 Alpha virt. eigenvalues -- 2.07758 2.08514 2.09510 2.10000 2.10501 Alpha virt. eigenvalues -- 2.12361 2.13298 2.14914 2.16227 2.16679 Alpha virt. eigenvalues -- 2.18904 2.19569 2.21042 2.22232 2.23609 Alpha virt. eigenvalues -- 2.23804 2.24958 2.25793 2.26863 2.27255 Alpha virt. eigenvalues -- 2.27987 2.29742 2.30278 2.31074 2.31553 Alpha virt. eigenvalues -- 2.31996 2.32215 2.34372 2.35658 2.36078 Alpha virt. eigenvalues -- 2.37480 2.37842 2.37881 2.39099 2.39353 Alpha virt. eigenvalues -- 2.40376 2.41870 2.42860 2.43683 2.44381 Alpha virt. eigenvalues -- 2.46317 2.46952 2.47162 2.48451 2.49248 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4.05628 Alpha virt. eigenvalues -- 4.06054 4.10624 4.11620 4.12739 4.14585 Alpha virt. eigenvalues -- 4.15344 4.17556 4.18826 4.22256 4.26162 Alpha virt. eigenvalues -- 4.28997 4.33602 4.34404 4.40262 4.41677 Alpha virt. eigenvalues -- 4.42178 4.43167 4.47324 4.52938 4.62573 Alpha virt. eigenvalues -- 4.65723 4.70762 4.78935 4.90223 5.25359 Alpha virt. eigenvalues -- 5.57696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327020 -0.000000 -0.000003 0.022252 -0.000412 0.000000 2 F -0.000000 9.081782 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.115288 0.000009 0.000001 -0.000000 4 O 0.022252 0.000000 0.000009 8.210318 0.282796 -0.000071 5 H -0.000412 0.000001 0.000001 0.282796 0.403545 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000071 0.000006 6.729139 7 N -0.000000 0.000000 -0.000054 0.000166 0.000004 -0.061687 8 N -0.000031 0.000000 -0.000482 -0.002336 -0.000224 -0.077527 9 N -0.072331 -0.000000 -0.000006 0.000245 -0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000006 0.000019 -0.000002 0.000004 0.443356 12 C 0.000007 -0.000000 -0.000013 0.002618 -0.000373 0.509496 13 C -0.000061 0.000000 -0.001699 -0.067936 0.009129 0.005722 14 C -0.002470 -0.000020 -0.002108 0.191500 -0.026811 -0.000083 15 C 0.000875 0.004194 -0.062036 -0.035635 -0.004415 -0.000190 16 C -0.000022 -0.039953 0.002180 -0.004528 0.003671 -0.000519 17 C -0.000008 0.280462 0.000032 0.000977 -0.000072 -0.000091 18 C 0.000000 -0.041687 0.002052 -0.000008 -0.000033 0.000000 19 C -0.000002 0.004005 -0.038595 -0.000088 0.000018 0.000005 20 C -0.000068 0.000075 0.255559 0.002526 0.000471 0.000036 21 C -0.078165 0.000000 -0.002293 -0.054973 -0.003967 -0.000002 22 C 0.259269 0.000000 0.000803 -0.008238 0.001485 0.000000 23 C 0.289410 0.000000 0.000000 0.000604 -0.000183 0.000000 24 C -0.076404 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001797 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000160 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000161 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.043530 33 H 0.000027 0.000000 0.000000 0.004402 -0.000165 -0.030974 34 H -0.000065 -0.000702 -0.000013 0.008705 0.000578 0.000126 35 H -0.000000 -0.000029 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004461 -0.000000 0.017890 0.002691 -0.000038 -0.000000 37 H -0.029086 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000009 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000099 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000019 -0.000000 0.011180 0.002851 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0.000443 -0.000362 16 C -0.001518 0.004460 0.000001 0.000000 0.000532 0.003087 17 C 0.000294 -0.000248 -0.000000 0.000000 0.000607 -0.000031 18 C -0.000213 0.000059 0.000000 0.000000 0.000038 0.000005 19 C 0.000119 -0.000345 -0.000001 0.000000 0.000014 -0.000040 20 C 0.003836 -0.002773 -0.000021 0.000000 -0.000010 -0.000012 21 C -0.000150 0.005213 -0.051463 0.000000 -0.000010 0.000322 22 C -0.000001 -0.000015 0.381224 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.112677 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.458042 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.065161 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005011 -0.000082 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000120 -0.000151 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.093804 0.000000 0.000000 29 C -0.000000 0.000000 0.000656 -0.000068 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009549 -0.000081 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.863530 0.000000 0.000000 32 H -0.051029 0.005767 -0.000000 0.000000 0.404894 0.006365 33 H 0.002882 -0.046277 -0.000000 0.000000 0.006203 0.391592 34 H -0.000097 0.000071 0.000000 0.000000 -0.000049 0.001331 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000012 0.000048 0.000531 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004099 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000007 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000571 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000526 -0.000000 0.000000 41 H -0.000000 0.000000 0.015448 -0.000000 0.000000 0.000000 42 H 0.004913 -0.028522 0.000002 0.000000 -0.000166 0.003969 43 H 0.002844 -0.036902 -0.000020 0.000000 -0.000266 -0.000452 13 14 15 16 17 18 1 S -0.000061 -0.002470 0.000875 -0.000022 -0.000008 0.000000 2 F 0.000000 -0.000020 0.004194 -0.039953 0.280462 -0.041687 3 F -0.001699 -0.002108 -0.062036 0.002180 0.000032 0.002052 4 O -0.067936 0.191500 -0.035635 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-0.025127 -0.056327 21 C -0.074987 0.372274 -0.071663 0.001847 0.000041 -0.000110 22 C -0.001213 -0.027869 0.001495 0.000065 -0.000002 -0.000002 23 C -0.000003 0.000050 0.000006 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000186 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000136 0.000001 -0.000003 0.000004 0.000010 0.000011 33 H 0.002576 -0.000443 0.000125 0.000041 -0.000001 0.000000 34 H -0.000800 -0.009272 -0.045865 0.358161 -0.016688 0.006120 35 H 0.000001 0.000012 0.000523 0.005137 -0.043018 0.366194 36 H -0.001245 -0.025125 -0.008771 -0.000237 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0.340646 26 C -0.000000 0.000000 0.000004 -0.000085 -0.018361 -0.044989 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000094 0.006225 28 C 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000617 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000223 0.006807 30 C -0.000000 -0.000000 -0.000023 -0.000076 0.011457 -0.040358 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000007 0.000036 -0.000000 0.000000 -0.000000 34 H 0.000144 0.003423 0.000585 -0.000015 -0.000000 -0.000000 35 H -0.032268 0.002786 0.000002 -0.000000 0.000000 0.000000 36 H 0.000198 0.000055 0.352689 -0.026911 0.000057 0.000395 37 H 0.000000 0.000000 -0.000085 0.002680 0.358444 -0.006881 38 H -0.000000 0.000000 0.000000 -0.000004 0.004589 -0.010812 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000169 40 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000163 41 H -0.000000 -0.000000 -0.000036 -0.000339 0.000599 -0.011306 42 H 0.000074 0.000855 -0.000507 0.000159 0.000000 0.000000 43 H -0.000001 0.000009 -0.001523 0.001059 -0.000001 -0.000001 25 26 27 28 29 30 1 S 0.001797 0.000160 0.000001 -0.000001 0.000014 0.000161 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.065161 0.005011 -0.000120 -0.000005 0.000656 -0.009549 10 N 0.000012 -0.000082 -0.000151 -0.093804 -0.000068 -0.000081 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 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4.969151 31 C 0.001095 0.005360 -0.041378 0.239527 -0.041424 0.004909 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004813 0.002460 0.000063 0.000001 0.000001 -0.000194 38 H -0.036838 0.369419 -0.032826 0.003434 0.000530 0.004715 39 H 0.002670 -0.030696 0.377528 -0.036737 0.004023 0.000553 40 H 0.002728 0.000531 0.004076 -0.038169 0.378645 -0.029932 41 H -0.036240 0.004445 0.000481 0.003300 -0.033872 0.375898 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000027 -0.000065 -0.000000 0.004461 2 F 0.000000 -0.000000 0.000000 -0.000702 -0.000029 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017890 4 O 0.000000 0.000000 0.004402 0.008705 -0.000000 0.002691 5 H 0.000000 0.000000 -0.000165 0.000578 -0.000000 -0.000038 6 N 0.000000 -0.043530 -0.030974 0.000126 0.000000 -0.000000 7 N 0.000000 -0.051029 0.002882 -0.000097 -0.000002 -0.000012 8 N 0.000000 0.005767 -0.046277 0.000071 -0.000000 0.000048 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000531 10 N 0.863530 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404894 0.006203 -0.000049 0.000001 -0.000000 12 C 0.000000 0.006365 0.391592 0.001331 -0.000000 -0.000005 13 C 0.000000 -0.000136 0.002576 -0.000800 0.000001 -0.001245 14 C 0.000000 0.000001 -0.000443 -0.009272 0.000012 -0.025125 15 C -0.000000 -0.000003 0.000125 -0.045865 0.000523 -0.008771 16 C -0.000000 0.000004 0.000041 0.358161 0.005137 -0.000237 17 C -0.000000 0.000010 -0.000001 -0.016688 -0.043018 0.000010 18 C -0.000000 0.000011 0.000000 0.006120 0.366194 -0.000019 19 C 0.000000 0.000002 0.000000 0.000144 -0.032268 0.000198 20 C 0.000000 -0.000000 -0.000007 0.003423 0.002786 0.000055 21 C -0.000000 -0.000000 0.000036 0.000585 0.000002 0.352689 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026911 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000057 24 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000395 25 C 0.001095 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005360 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041378 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239527 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041424 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004909 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.715212 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.527477 -0.000111 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000111 0.503988 0.000122 0.000000 -0.000001 34 H -0.000000 0.000000 0.000122 0.547850 -0.000129 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000129 0.543069 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.479068 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000213 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005325 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005562 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000076 42 H 0.000000 -0.000023 -0.000107 -0.000003 -0.000000 0.000557 43 H 0.000000 0.000006 0.001108 -0.000012 -0.000000 0.000062 37 38 39 40 41 42 1 S -0.029086 -0.000009 -0.000000 -0.000000 0.000099 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011180 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002851 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000217 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004913 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028522 9 N 0.004099 0.000007 0.000001 -0.000003 0.015448 0.000002 10 N 0.000000 -0.000000 0.000571 0.000526 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000166 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003969 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.375571 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.030779 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005894 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000087 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000014 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000074 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000855 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000036 -0.000507 22 C 0.002680 -0.000004 -0.000000 0.000000 -0.000339 0.000159 23 C 0.358444 0.004589 0.000005 0.000002 0.000599 0.000000 24 C -0.006881 -0.010812 -0.000169 -0.000163 -0.011306 0.000000 25 C -0.004813 -0.036838 0.002670 0.002728 -0.036240 -0.000000 26 C 0.002460 0.369419 -0.030696 0.000531 0.004445 0.000000 27 C 0.000063 -0.032826 0.377528 0.004076 0.000481 -0.000000 28 C 0.000001 0.003434 -0.036737 -0.038169 0.003300 0.000000 29 C 0.000001 0.000530 0.004023 0.378645 -0.033872 0.000000 30 C -0.000194 0.004715 0.000553 -0.029932 0.375898 -0.000000 31 C 0.000000 -0.000213 -0.005325 -0.005562 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000076 0.000557 37 H 0.483014 0.002621 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002621 0.566970 -0.004423 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004423 0.531535 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.528282 -0.003951 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003951 0.514512 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489716 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018365 43 1 S 0.000977 2 F -0.000000 3 F 0.000131 4 O -0.001760 5 H -0.000318 6 N 0.000081 7 N 0.002844 8 N -0.036902 9 N -0.000020 10 N 0.000000 11 C -0.000266 12 C -0.000452 13 C 0.382062 14 C -0.041876 15 C 0.006215 16 C 0.000048 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000009 21 C -0.001523 22 C 0.001059 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001108 34 H -0.000012 35 H -0.000000 36 H 0.000062 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018365 43 H 0.534344 Mulliken charges: 1 1 S 0.352628 2 F -0.288122 3 F -0.297834 4 O -0.557113 5 H 0.335523 6 N -0.473125 7 N -0.261609 8 N -0.300491 9 N -0.493093 10 N -0.477454 11 C 0.198048 12 C 0.276192 13 C -0.071720 14 C 0.149259 15 C -0.020247 16 C -0.218836 17 C 0.362326 18 C -0.209422 19 C -0.089338 20 C 0.341233 21 C -0.107669 22 C 0.047793 23 C -0.378611 24 C 0.290648 25 C 0.055630 26 C -0.146897 27 C -0.112192 28 C 0.060479 29 C -0.107367 30 C -0.129157 31 C 0.264447 32 H 0.150295 33 H 0.164982 34 H 0.146524 35 H 0.157728 36 H 0.203622 37 H 0.187687 38 H 0.132965 39 H 0.160590 40 H 0.163116 41 H 0.171195 42 H 0.194834 43 H 0.172550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.352628 2 F -0.288122 3 F -0.297834 4 O -0.221590 6 N -0.473125 7 N -0.261609 8 N -0.300491 9 N -0.493093 10 N -0.477454 11 C 0.348343 12 C 0.441174 13 C 0.295664 14 C 0.149259 15 C -0.020247 16 C -0.072312 17 C 0.362326 18 C -0.051694 19 C -0.089338 20 C 0.341233 21 C 0.095952 22 C 0.047793 23 C -0.190923 24 C 0.290648 25 C 0.055630 26 C -0.013933 27 C 0.048398 28 C 0.060479 29 C 0.055749 30 C 0.042039 31 C 0.264447 APT charges: 1 1 S 0.152270 2 F -0.616527 3 F -0.260869 4 O -0.375690 5 H 0.156331 6 N -0.456084 7 N -0.243284 8 N -0.340380 9 N -0.195983 10 N -0.401095 11 C 0.238894 12 C 0.316530 13 C 0.403430 14 C 0.119675 15 C 0.190896 16 C -0.212262 17 C 0.638826 18 C 0.294163 19 C -0.421107 20 C 0.118310 21 C 0.183267 22 C 0.125981 23 C -0.448638 24 C 0.133572 25 C 0.163183 26 C -0.138182 27 C 0.028439 28 C -0.024682 29 C 0.012258 30 C -0.163351 31 C 0.266674 32 H 0.067373 33 H 0.093734 34 H 0.090007 35 H 0.022192 36 H 0.054724 37 H 0.120462 38 H 0.067990 39 H 0.050955 40 H 0.053004 41 H 0.096322 42 H 0.047532 43 H -0.008858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.152270 2 F -0.616527 3 F -0.260869 4 O -0.219359 6 N -0.456084 7 N -0.243284 8 N -0.340380 9 N -0.195983 10 N -0.401095 11 C 0.306268 12 C 0.410264 13 C 0.442104 14 C 0.119675 15 C 0.190896 16 C -0.122254 17 C 0.638826 18 C 0.316354 19 C -0.421107 20 C 0.118310 21 C 0.237991 22 C 0.125981 23 C -0.328175 24 C 0.133572 25 C 0.163183 26 C -0.070193 27 C 0.079393 28 C -0.024682 29 C 0.065262 30 C -0.067029 31 C 0.266674 Electronic spatial extent (au): = 101905.2047 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1362 Y= -4.9382 Z= 1.6215 Tot= 5.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.6680 YY= -245.8803 ZZ= -221.1770 XY= -7.6181 XZ= 24.0474 YZ= -43.9871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.5737 YY= -29.6385 ZZ= -4.9352 XY= -7.6181 XZ= 24.0474 YZ= -43.9871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1138.0227 YYY= -4786.1187 ZZZ= -5284.2572 XYY= -486.6458 XXY= -1386.0769 XXZ= -1187.1618 XZZ= -79.5991 YZZ= -2352.6890 YYZ= -1901.4509 XYZ= 117.9203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7377.0309 YYYY= -71038.7932 ZZZZ= -107386.7470 XXXY= -8312.5603 XXXZ= -5564.2757 YYYX= -9590.4325 YYYZ= -35321.5831 ZZZX= -2291.3196 ZZZY= -49810.7468 XXYY= -12204.8187 XXZZ= -12790.7294 YYZZ= -34390.7403 XXYZ= -9194.1004 YYXZ= -1382.9022 ZZXY= -917.9599 N-N= 2.817737371237D+03 E-N=-9.741141877738D+03 KE= 1.741039280226D+03 Exact polarizability: 165.087 -32.396 302.791 -25.437-103.705 719.867 Approx polarizability: 306.409-238.0591388.667 281.592********2544.046 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0013 0.0009 2.4203 2.8000 7.4727 Low frequencies --- 14.4366 22.2704 29.0252 Diagonal vibrational polarizability: 116.5887617 74.1774025 100.0029277 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 -- 14.4248 22.2204 28.9930 Red. masses -- 9.3914 4.6430 6.5528 Frc consts -- 0.0012 0.0014 0.0032 IR Inten -- 0.3816 0.2369 1.0711 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.02 0.00 0.06 0.02 0.02 0.17 0.04 0.03 2 9 -0.20 0.03 0.25 -0.01 0.07 -0.01 0.07 0.03 -0.08 3 9 0.16 -0.03 -0.01 0.04 0.01 -0.01 -0.05 0.05 0.01 4 8 0.12 -0.03 0.00 -0.05 0.02 -0.00 -0.06 0.05 0.01 5 1 0.12 -0.03 0.03 -0.06 0.03 0.02 -0.06 0.05 0.04 6 7 -0.09 0.02 -0.12 -0.05 -0.09 0.01 -0.10 -0.13 0.04 7 7 -0.03 0.01 -0.09 -0.01 -0.07 -0.02 -0.08 -0.08 -0.06 8 7 0.03 -0.01 -0.10 -0.03 -0.05 -0.00 -0.06 -0.04 -0.01 9 7 0.12 -0.01 -0.00 0.01 0.02 0.01 0.04 0.02 0.02 10 7 -0.22 0.04 -0.11 -0.11 -0.06 -0.01 -0.18 -0.07 -0.01 11 6 -0.10 0.03 -0.10 -0.03 -0.09 -0.01 -0.10 -0.13 -0.03 12 6 -0.02 0.00 -0.12 -0.05 -0.07 0.01 -0.07 -0.07 0.05 13 6 0.11 -0.03 -0.08 -0.02 -0.03 -0.01 -0.04 0.02 -0.02 14 6 0.13 -0.03 0.00 -0.02 0.01 -0.01 -0.04 0.05 -0.00 15 6 0.06 -0.01 0.07 -0.00 0.03 -0.01 -0.03 0.04 -0.01 16 6 -0.03 0.00 0.13 -0.02 0.04 -0.01 0.00 0.04 -0.03 17 6 -0.11 0.02 0.19 0.00 0.06 -0.01 0.04 0.03 -0.06 18 6 -0.09 0.02 0.20 0.04 0.06 -0.02 0.04 0.03 -0.07 19 6 0.00 0.00 0.13 0.05 0.04 -0.01 0.01 0.04 -0.04 20 6 0.08 -0.02 0.06 0.03 0.03 -0.01 -0.03 0.04 -0.01 21 6 0.18 -0.03 0.02 -0.01 0.02 -0.00 -0.02 0.05 0.00 22 6 0.13 -0.02 0.01 0.01 0.02 0.00 0.05 0.04 0.02 23 6 0.01 -0.01 -0.01 0.08 0.02 0.02 0.19 0.02 0.04 24 6 0.05 -0.01 -0.01 0.05 0.02 0.01 0.10 0.02 0.03 25 6 0.01 0.01 -0.03 0.04 0.01 0.01 0.07 -0.00 0.03 26 6 -0.06 0.01 -0.03 0.24 0.04 0.05 -0.12 -0.04 -0.01 27 6 -0.12 0.02 -0.05 0.21 0.03 0.04 -0.18 -0.06 -0.02 28 6 -0.11 0.03 -0.07 -0.03 -0.02 0.00 -0.04 -0.03 0.01 29 6 -0.03 0.02 -0.07 -0.22 -0.05 -0.03 0.15 0.01 0.06 30 6 0.02 0.01 -0.05 -0.19 -0.03 -0.03 0.20 0.02 0.07 31 6 -0.17 0.03 -0.09 -0.08 -0.04 -0.00 -0.11 -0.05 0.00 32 1 -0.15 0.04 -0.10 -0.02 -0.11 -0.02 -0.13 -0.18 -0.05 33 1 0.01 -0.01 -0.13 -0.07 -0.06 0.03 -0.06 -0.05 0.09 34 1 -0.05 0.00 0.12 -0.05 0.04 -0.00 0.00 0.04 -0.02 35 1 -0.16 0.03 0.27 0.06 0.07 -0.02 0.07 0.03 -0.10 36 1 0.23 -0.03 0.02 -0.02 0.02 -0.01 -0.07 0.05 -0.00 37 1 -0.04 -0.00 -0.02 0.10 0.02 0.03 0.28 0.01 0.05 38 1 -0.07 0.01 -0.02 0.43 0.08 0.08 -0.25 -0.07 -0.03 39 1 -0.17 0.02 -0.05 0.36 0.05 0.07 -0.33 -0.09 -0.06 40 1 -0.02 0.03 -0.08 -0.40 -0.08 -0.06 0.26 0.03 0.09 41 1 0.08 0.01 -0.05 -0.34 -0.05 -0.06 0.34 0.05 0.10 42 1 0.13 -0.04 -0.08 0.00 -0.03 -0.02 -0.04 0.03 -0.06 43 1 0.14 -0.05 -0.12 -0.03 -0.03 0.00 -0.04 0.05 0.01 4 5 6 A A A Frequencies -- 31.7550 41.0100 47.4714 Red. masses -- 8.3101 7.1169 9.5117 Frc consts -- 0.0049 0.0071 0.0126 IR Inten -- 0.5617 0.7207 0.6412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 0.14 -0.07 0.05 0.04 -0.10 -0.01 2 9 -0.20 0.03 0.11 -0.16 0.10 0.01 0.15 0.13 -0.10 3 9 -0.01 0.06 -0.07 0.03 -0.07 -0.02 -0.18 0.04 0.24 4 8 0.02 0.06 -0.02 -0.13 -0.05 -0.05 0.04 -0.01 -0.05 5 1 0.02 0.05 -0.04 -0.13 -0.04 0.00 0.04 -0.02 -0.06 6 7 0.30 -0.22 0.14 0.12 0.11 -0.01 0.08 -0.10 0.04 7 7 0.05 -0.11 -0.06 0.15 0.04 0.13 -0.13 -0.04 -0.07 8 7 0.06 -0.03 0.03 -0.02 -0.02 0.05 0.00 0.00 -0.01 9 7 -0.03 0.04 -0.03 -0.08 -0.07 -0.02 0.00 -0.11 -0.01 10 7 0.04 -0.10 0.03 -0.03 0.13 -0.08 0.07 0.25 -0.13 11 6 0.20 -0.23 0.01 0.23 0.11 0.09 -0.08 -0.10 -0.04 12 6 0.21 -0.09 0.15 -0.03 0.03 -0.03 0.12 -0.04 0.06 13 6 -0.00 0.09 -0.00 -0.09 -0.09 0.05 0.00 0.05 -0.02 14 6 -0.00 0.07 -0.03 -0.11 -0.06 -0.03 0.01 -0.01 -0.00 15 6 -0.02 0.05 -0.03 -0.06 -0.02 -0.04 -0.01 0.03 0.04 16 6 -0.07 0.04 0.02 -0.11 0.02 -0.03 0.07 0.05 -0.04 17 6 -0.14 0.04 0.06 -0.10 0.06 -0.01 0.05 0.10 0.00 18 6 -0.16 0.03 0.06 -0.02 0.06 -0.01 -0.08 0.10 0.14 19 6 -0.10 0.04 0.01 0.03 0.02 -0.01 -0.16 0.08 0.23 20 6 -0.04 0.05 -0.03 0.00 -0.03 -0.03 -0.12 0.04 0.17 21 6 -0.02 0.07 -0.03 -0.14 -0.06 -0.03 0.02 -0.07 0.02 22 6 -0.02 0.06 -0.04 -0.05 -0.07 -0.01 0.02 -0.10 -0.01 23 6 -0.01 0.04 -0.06 0.19 -0.06 0.06 0.02 -0.11 -0.01 24 6 -0.02 0.03 -0.04 0.05 -0.06 0.02 -0.00 -0.11 -0.01 25 6 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.02 -0.07 -0.03 26 6 -0.03 -0.02 -0.05 -0.01 -0.01 0.02 0.00 -0.01 0.01 27 6 -0.01 -0.05 -0.04 -0.02 0.03 0.01 0.02 0.05 -0.01 28 6 0.01 -0.04 -0.00 0.00 0.04 -0.03 0.01 0.06 -0.08 29 6 0.02 -0.02 0.02 0.04 0.01 -0.05 -0.02 0.00 -0.13 30 6 0.01 0.01 0.00 0.05 -0.02 -0.03 -0.04 -0.06 -0.10 31 6 0.03 -0.07 0.01 -0.02 0.09 -0.05 0.04 0.15 -0.10 32 1 0.23 -0.31 -0.04 0.36 0.17 0.14 -0.15 -0.15 -0.07 33 1 0.24 -0.05 0.25 -0.16 0.00 -0.10 0.24 -0.02 0.11 34 1 -0.06 0.04 0.02 -0.17 0.02 -0.03 0.17 0.06 -0.14 35 1 -0.21 0.03 0.11 -0.01 0.10 0.01 -0.11 0.11 0.18 36 1 -0.03 0.07 -0.03 -0.21 -0.06 -0.05 -0.01 -0.08 0.06 37 1 -0.01 0.03 -0.07 0.32 -0.06 0.10 0.02 -0.11 -0.01 38 1 -0.05 -0.02 -0.08 -0.04 -0.02 0.05 0.01 -0.02 0.06 39 1 -0.02 -0.07 -0.06 -0.06 0.05 0.02 0.04 0.10 0.03 40 1 0.04 -0.02 0.05 0.06 0.02 -0.08 -0.04 0.01 -0.18 41 1 0.02 0.03 0.02 0.08 -0.05 -0.05 -0.05 -0.11 -0.14 42 1 -0.04 0.11 -0.07 -0.07 -0.11 0.12 -0.05 0.07 -0.06 43 1 0.00 0.15 0.07 -0.15 -0.14 0.05 0.04 0.09 -0.01 7 8 9 A A A Frequencies -- 59.0250 75.2617 90.7487 Red. masses -- 9.7528 6.0950 8.4708 Frc consts -- 0.0200 0.0203 0.0411 IR Inten -- 0.4600 1.1203 0.2347 Atom AN X Y Z X Y Z X Y Z 1 16 0.23 0.01 0.03 0.06 0.03 0.01 0.05 0.02 0.11 2 9 -0.03 0.00 0.07 0.07 -0.03 -0.02 0.05 0.09 -0.11 3 9 0.12 0.00 -0.06 -0.09 0.04 0.06 0.02 -0.12 0.05 4 8 0.06 0.03 0.02 -0.00 0.01 0.02 -0.05 -0.11 -0.05 5 1 0.07 0.00 0.06 -0.01 0.04 0.02 -0.05 -0.09 0.00 6 7 -0.11 -0.03 0.04 -0.14 -0.03 -0.07 0.23 0.04 -0.14 7 7 -0.10 -0.00 -0.01 0.31 -0.06 -0.01 -0.16 -0.00 -0.07 8 7 0.01 0.02 0.02 -0.00 -0.06 -0.04 -0.04 -0.05 -0.11 9 7 -0.21 -0.01 -0.05 0.01 0.04 -0.01 -0.03 0.07 -0.04 10 7 0.37 0.05 0.08 0.11 -0.05 0.06 0.05 -0.22 0.18 11 6 -0.17 -0.03 -0.00 0.22 -0.04 -0.02 0.01 0.05 -0.09 12 6 0.00 0.00 0.05 -0.26 -0.04 -0.08 0.20 -0.03 -0.15 13 6 0.03 0.04 0.02 0.03 -0.03 -0.04 -0.02 -0.13 -0.09 14 6 0.03 0.03 0.02 0.03 0.01 -0.00 -0.02 -0.11 -0.04 15 6 0.03 0.02 0.02 0.03 0.00 -0.00 -0.02 -0.08 -0.01 16 6 -0.01 0.01 0.05 0.07 -0.01 -0.03 -0.01 -0.03 -0.06 17 6 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 0.03 -0.03 18 6 0.08 0.00 -0.03 -0.12 -0.01 0.09 -0.03 0.04 0.08 19 6 0.12 0.01 -0.06 -0.15 0.00 0.11 -0.04 -0.01 0.12 20 6 0.09 0.01 -0.04 -0.07 0.01 0.05 -0.02 -0.07 0.06 21 6 -0.04 0.03 0.00 0.06 0.02 -0.00 0.01 -0.07 -0.04 22 6 -0.04 0.01 -0.01 0.05 0.03 0.00 0.00 0.01 0.00 23 6 0.11 -0.02 0.00 0.01 0.04 -0.01 0.02 0.10 0.09 24 6 -0.13 -0.03 -0.04 -0.02 0.04 -0.02 -0.03 0.12 0.01 25 6 -0.22 -0.05 -0.06 -0.06 0.03 -0.02 -0.05 0.13 0.00 26 6 -0.21 -0.04 -0.05 -0.06 0.01 -0.04 -0.06 0.10 -0.02 27 6 -0.13 -0.03 -0.04 -0.05 -0.01 -0.03 -0.05 0.05 -0.01 28 6 -0.07 -0.02 -0.02 -0.04 -0.01 -0.00 -0.05 0.05 0.05 29 6 -0.15 -0.04 -0.04 -0.06 0.01 0.00 -0.05 0.08 0.08 30 6 -0.23 -0.05 -0.06 -0.07 0.02 -0.01 -0.06 0.13 0.05 31 6 0.15 0.02 0.03 0.03 -0.03 0.02 -0.01 -0.05 0.10 32 1 -0.26 -0.05 -0.02 0.41 -0.03 -0.00 -0.04 0.10 -0.06 33 1 0.08 0.01 0.08 -0.53 -0.03 -0.11 0.33 -0.06 -0.19 34 1 -0.06 0.01 0.09 0.15 -0.01 -0.07 0.00 -0.03 -0.11 35 1 0.09 0.01 -0.04 -0.18 -0.03 0.13 -0.05 0.07 0.12 36 1 -0.13 0.04 -0.02 0.06 0.02 -0.01 0.02 -0.06 -0.09 37 1 0.23 -0.03 0.01 -0.01 0.04 -0.01 0.04 0.13 0.13 38 1 -0.24 -0.05 -0.06 -0.06 0.01 -0.05 -0.06 0.10 -0.05 39 1 -0.09 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 0.02 -0.03 40 1 -0.13 -0.03 -0.03 -0.06 0.00 0.02 -0.05 0.08 0.11 41 1 -0.26 -0.05 -0.06 -0.08 0.04 0.00 -0.06 0.16 0.08 42 1 0.03 0.05 0.01 0.05 -0.03 -0.08 0.01 -0.15 -0.03 43 1 0.04 0.05 0.02 0.03 -0.02 -0.03 -0.02 -0.19 -0.15 10 11 12 A A A Frequencies -- 101.6322 129.8940 138.5367 Red. masses -- 6.6618 8.0250 9.6812 Frc consts -- 0.0405 0.0798 0.1095 IR Inten -- 1.4081 1.7193 0.8646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.03 0.04 0.07 -0.02 -0.09 -0.18 0.03 0.07 3 9 -0.10 0.05 0.06 0.11 0.01 -0.18 -0.21 0.00 0.17 4 8 -0.03 0.03 0.02 -0.17 0.02 0.03 -0.04 -0.03 -0.03 5 1 -0.03 0.02 0.10 -0.19 0.11 0.00 -0.04 -0.01 -0.05 6 7 0.17 -0.02 -0.10 0.05 0.05 -0.01 -0.08 0.03 0.09 7 7 -0.00 0.01 -0.15 -0.08 -0.02 0.11 0.01 0.00 0.14 8 7 -0.13 0.03 -0.14 0.01 -0.07 0.05 0.10 -0.02 0.12 9 7 0.14 -0.03 0.10 0.25 0.05 0.10 0.28 0.00 0.02 10 7 0.08 0.12 0.02 0.16 0.21 -0.03 0.19 -0.26 0.08 11 6 0.17 -0.02 -0.13 -0.05 0.06 0.07 -0.09 0.03 0.12 12 6 -0.01 0.02 -0.10 0.08 -0.04 -0.02 0.04 -0.01 0.09 13 6 -0.07 0.06 -0.12 -0.02 -0.14 0.05 0.00 -0.04 0.09 14 6 -0.03 0.03 0.02 -0.05 0.01 -0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.02 -0.06 16 6 -0.10 0.03 0.09 0.03 0.01 -0.05 0.01 -0.01 -0.06 17 6 -0.01 -0.01 0.00 -0.02 -0.00 -0.03 -0.02 0.01 -0.04 18 6 0.16 -0.01 -0.15 -0.16 0.00 0.06 0.10 0.00 -0.11 19 6 0.13 0.00 -0.14 -0.14 0.00 0.04 0.08 -0.01 -0.08 20 6 -0.02 0.03 -0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.10 -0.00 0.08 0.06 0.07 0.02 0.06 -0.04 -0.01 22 6 0.11 -0.02 0.08 0.13 0.08 0.05 0.17 -0.03 0.00 23 6 -0.05 -0.04 0.03 0.04 0.02 -0.03 0.00 0.01 -0.01 24 6 0.03 -0.04 0.06 0.15 0.01 0.05 0.15 0.03 -0.01 25 6 -0.02 -0.05 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.05 -0.04 0.06 -0.03 -0.08 0.02 -0.01 0.07 -0.07 27 6 -0.07 -0.03 0.05 -0.12 -0.10 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 0.01 -0.12 0.09 -0.14 29 6 -0.08 -0.04 0.02 -0.13 -0.10 0.01 -0.10 0.08 -0.14 30 6 -0.06 -0.06 0.03 -0.04 -0.07 0.03 -0.00 0.06 -0.11 31 6 -0.01 0.03 0.03 -0.03 -0.00 0.00 -0.01 -0.00 -0.07 32 1 0.30 -0.05 -0.13 -0.10 0.12 0.10 -0.18 0.05 0.12 33 1 -0.07 0.03 -0.09 0.16 -0.07 -0.07 0.08 -0.02 0.08 34 1 -0.18 0.02 0.17 0.09 0.01 -0.09 -0.04 -0.01 -0.05 35 1 0.30 -0.01 -0.29 -0.24 -0.01 0.12 0.19 0.02 -0.19 36 1 0.14 -0.01 0.10 0.15 0.07 -0.00 0.09 -0.04 0.00 37 1 -0.14 -0.04 -0.01 -0.05 0.01 -0.08 -0.12 0.03 -0.02 38 1 -0.03 -0.04 0.08 0.01 -0.07 0.02 0.02 0.08 -0.04 39 1 -0.07 -0.02 0.06 -0.15 -0.11 -0.00 -0.15 0.11 -0.09 40 1 -0.09 -0.04 0.00 -0.17 -0.11 0.01 -0.12 0.08 -0.17 41 1 -0.05 -0.06 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.12 42 1 -0.08 0.07 -0.17 0.08 -0.18 0.13 -0.01 -0.04 0.13 43 1 0.01 0.10 -0.15 -0.12 -0.24 0.03 -0.06 -0.05 0.13 13 14 15 A A A Frequencies -- 160.4043 162.7759 180.4896 Red. masses -- 7.5443 9.1151 9.2297 Frc consts -- 0.1144 0.1423 0.1772 IR Inten -- 5.1238 5.0285 1.5698 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.09 0.07 -0.00 0.08 0.01 0.04 -0.12 0.09 2 9 -0.00 0.11 -0.16 -0.20 0.11 -0.00 -0.09 -0.04 0.06 3 9 0.13 -0.09 -0.17 -0.15 -0.12 0.17 -0.08 0.27 -0.12 4 8 0.19 -0.03 -0.08 0.14 -0.08 -0.07 -0.06 0.03 -0.16 5 1 0.21 -0.15 -0.12 0.15 -0.14 -0.14 -0.07 0.10 -0.04 6 7 -0.09 -0.05 0.09 -0.08 -0.01 -0.01 -0.03 0.01 -0.07 7 7 0.09 0.06 -0.10 0.07 -0.00 -0.01 0.03 -0.04 0.03 8 7 0.04 0.15 -0.00 0.13 0.00 0.00 0.13 -0.08 -0.01 9 7 0.11 -0.07 0.04 -0.02 0.10 -0.03 -0.01 -0.10 0.01 10 7 0.07 -0.03 0.12 -0.03 0.33 -0.06 -0.11 0.00 0.10 11 6 0.02 -0.06 -0.04 -0.06 -0.01 -0.01 -0.07 0.02 -0.01 12 6 -0.07 0.09 0.11 0.04 -0.00 0.00 0.09 -0.05 -0.07 13 6 0.00 0.21 -0.02 0.07 0.01 -0.01 0.08 -0.10 -0.00 14 6 0.01 -0.00 -0.04 0.05 -0.06 -0.06 0.05 0.01 -0.06 15 6 -0.04 -0.04 -0.06 0.06 -0.10 -0.12 0.15 0.12 -0.13 16 6 -0.06 -0.01 -0.08 0.07 -0.06 -0.16 0.19 0.10 -0.14 17 6 -0.05 0.04 -0.07 -0.01 0.02 -0.08 0.01 0.04 -0.07 18 6 -0.09 0.04 0.01 0.07 0.01 -0.05 -0.10 0.03 -0.08 19 6 -0.05 -0.00 0.01 0.06 -0.03 -0.01 -0.07 0.04 -0.11 20 6 0.00 -0.05 -0.07 0.00 -0.10 -0.02 0.04 0.13 -0.12 21 6 -0.04 -0.09 -0.01 -0.01 -0.01 -0.07 0.07 -0.09 0.00 22 6 0.03 -0.09 0.03 -0.01 0.07 -0.02 0.06 -0.11 0.02 23 6 -0.00 -0.04 0.08 -0.00 0.10 -0.01 -0.09 -0.07 0.06 24 6 0.08 -0.03 0.07 -0.01 0.11 -0.01 -0.09 -0.06 0.03 25 6 0.05 0.01 0.06 -0.00 0.03 0.03 -0.09 -0.02 0.05 26 6 -0.01 0.03 0.08 0.01 -0.05 -0.02 -0.06 0.02 0.09 27 6 -0.09 0.05 0.06 0.00 -0.16 0.03 0.03 0.05 0.11 28 6 -0.11 0.05 0.03 -0.02 -0.18 0.13 0.06 0.06 0.11 29 6 -0.07 0.02 0.01 -0.03 -0.11 0.18 0.03 0.02 0.08 30 6 0.01 0.00 0.04 -0.03 0.01 0.14 -0.05 -0.01 0.06 31 6 -0.05 0.04 0.05 -0.02 -0.07 0.09 0.01 0.05 0.11 32 1 0.04 -0.16 -0.09 -0.13 -0.01 -0.02 -0.17 0.07 0.01 33 1 -0.13 0.14 0.21 0.07 0.00 0.01 0.16 -0.08 -0.11 34 1 -0.07 -0.01 -0.11 0.04 -0.06 -0.20 0.26 0.10 -0.15 35 1 -0.11 0.07 0.05 0.08 0.05 -0.04 -0.18 0.00 -0.03 36 1 -0.08 -0.09 0.01 -0.04 -0.01 -0.14 0.07 -0.09 0.04 37 1 -0.04 -0.03 0.10 -0.01 0.11 0.00 -0.14 -0.06 0.07 38 1 0.01 0.03 0.12 0.04 -0.04 -0.09 -0.08 0.01 0.12 39 1 -0.11 0.06 0.06 0.02 -0.24 -0.03 0.06 0.06 0.12 40 1 -0.09 0.02 -0.02 -0.05 -0.12 0.27 0.06 0.03 0.06 41 1 0.03 -0.01 0.03 -0.05 0.08 0.20 -0.08 -0.02 0.06 42 1 -0.15 0.26 -0.08 0.02 0.03 -0.01 0.14 -0.12 0.03 43 1 0.09 0.33 0.03 0.07 0.05 0.03 0.01 -0.16 0.00 16 17 18 A A A Frequencies -- 192.9157 225.2175 249.9880 Red. masses -- 7.6254 7.4628 7.0047 Frc consts -- 0.1672 0.2230 0.2579 IR Inten -- 0.8141 3.7434 0.6032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.02 -0.00 -0.11 0.15 -0.00 -0.06 0.11 2 9 0.01 -0.08 0.13 0.11 -0.06 0.00 -0.09 -0.01 0.08 3 9 -0.01 0.11 0.05 0.01 0.12 -0.06 0.06 -0.03 0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.12 -0.12 0.04 0.16 5 1 0.01 0.03 -0.09 -0.01 -0.06 0.05 -0.13 0.11 0.07 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 -0.00 -0.01 -0.05 0.02 0.00 0.04 -0.11 0.06 -0.08 8 7 -0.01 -0.02 -0.05 0.03 0.00 0.04 -0.20 0.11 -0.03 9 7 -0.16 -0.01 -0.06 0.03 0.03 -0.10 0.05 -0.00 0.01 10 7 0.16 0.02 0.06 0.05 0.11 -0.13 0.02 0.00 -0.10 11 6 0.01 -0.01 -0.05 -0.01 -0.00 0.04 0.06 -0.02 -0.03 12 6 0.01 -0.01 -0.06 -0.00 0.00 0.04 -0.11 0.07 0.06 13 6 0.04 -0.02 -0.03 -0.02 0.00 0.02 -0.07 0.06 0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.05 0.00 -0.08 0.07 0.09 0.14 -0.01 -0.11 16 6 0.12 0.03 0.01 -0.15 0.07 0.16 0.30 -0.03 -0.20 17 6 0.06 -0.01 0.04 -0.04 0.02 0.06 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.03 0.00 0.02 -0.02 -0.03 -0.02 0.06 19 6 0.03 0.02 -0.00 -0.01 0.03 -0.02 0.02 -0.02 0.02 20 6 0.05 0.06 0.02 -0.03 0.07 0.03 0.10 -0.01 -0.04 21 6 -0.13 -0.03 -0.05 0.02 -0.13 -0.03 -0.06 0.00 0.03 22 6 -0.24 -0.03 -0.08 0.03 -0.11 -0.03 0.03 -0.05 0.03 23 6 0.27 0.01 0.09 -0.07 0.08 0.10 -0.07 0.02 0.07 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.04 0.00 25 6 0.19 0.02 0.05 0.03 0.16 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.07 0.04 -0.18 0.01 0.00 -0.09 27 6 -0.12 -0.01 -0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.03 -0.02 -0.16 -0.04 0.03 -0.06 -0.06 29 6 -0.10 -0.02 -0.02 -0.02 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.01 0.03 0.02 0.14 0.01 -0.01 0.05 -0.03 31 6 -0.11 -0.00 -0.00 -0.00 -0.16 -0.04 0.03 -0.07 -0.07 32 1 0.01 0.00 -0.05 -0.02 -0.00 0.04 0.17 -0.09 -0.05 33 1 0.01 -0.02 -0.07 -0.01 0.01 0.05 -0.16 0.11 0.12 34 1 0.16 0.03 0.01 -0.19 0.07 0.20 0.39 -0.03 -0.24 35 1 -0.04 -0.03 0.07 0.07 0.01 -0.09 -0.16 -0.02 0.18 36 1 -0.14 -0.03 -0.03 0.04 -0.13 -0.00 -0.14 -0.00 0.07 37 1 0.51 0.01 0.17 -0.15 0.15 0.17 -0.14 0.05 0.10 38 1 0.12 0.02 0.08 0.13 0.07 -0.30 0.04 0.01 -0.15 39 1 -0.19 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.07 -0.09 40 1 -0.15 -0.02 -0.04 -0.04 -0.05 0.21 0.01 -0.01 0.05 41 1 0.16 0.01 0.04 0.01 0.22 0.08 -0.01 0.06 -0.02 42 1 0.05 -0.02 -0.04 -0.07 0.01 0.03 -0.10 0.07 0.02 43 1 0.05 -0.02 -0.05 -0.03 0.02 0.05 0.01 0.06 -0.08 19 20 21 A A A Frequencies -- 278.0991 286.5140 294.1418 Red. masses -- 9.4755 6.2917 6.9062 Frc consts -- 0.4318 0.3043 0.3521 IR Inten -- 2.1046 1.8200 0.8961 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.13 -0.15 -0.02 0.05 -0.04 0.07 0.02 2 9 -0.09 0.18 -0.15 -0.01 0.03 -0.04 -0.01 0.03 0.02 3 9 -0.09 0.08 -0.11 -0.01 -0.02 -0.01 -0.02 0.14 -0.06 4 8 0.18 0.05 0.37 -0.07 0.03 0.11 0.32 -0.13 -0.13 5 1 0.19 -0.02 0.27 -0.08 0.12 0.01 0.36 -0.39 -0.17 6 7 0.01 0.03 -0.10 -0.04 -0.01 -0.01 0.08 0.02 -0.01 7 7 0.01 -0.07 0.06 0.07 0.02 -0.05 -0.15 -0.06 0.12 8 7 0.05 -0.13 -0.01 0.12 0.03 -0.02 -0.23 -0.11 0.03 9 7 -0.16 -0.01 0.03 0.04 0.01 0.01 0.10 0.05 0.07 10 7 0.11 -0.04 -0.09 -0.12 -0.03 -0.08 -0.05 -0.04 -0.06 11 6 -0.02 0.03 0.01 -0.02 -0.01 -0.04 0.05 0.03 0.09 12 6 0.06 -0.08 -0.11 0.07 0.02 -0.00 -0.12 -0.08 -0.04 13 6 0.10 -0.03 0.00 0.04 0.00 -0.02 -0.04 -0.01 0.04 14 6 0.10 0.07 0.11 0.03 0.02 0.02 0.01 -0.07 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.02 16 6 -0.06 -0.02 -0.02 -0.04 -0.01 0.01 0.04 0.02 -0.01 17 6 -0.04 0.02 -0.05 -0.03 -0.00 -0.00 0.03 0.02 -0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.00 -0.02 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.01 0.00 20 6 -0.05 -0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.01 21 6 0.07 0.07 0.11 0.08 -0.00 0.04 -0.13 -0.03 -0.03 22 6 -0.06 0.01 0.06 -0.03 -0.01 0.01 0.00 0.04 0.05 23 6 -0.09 -0.01 0.09 0.30 0.03 0.14 0.06 0.03 0.04 24 6 -0.08 -0.01 0.04 0.13 0.03 0.05 0.08 0.02 0.04 25 6 0.06 -0.01 0.03 -0.10 0.00 -0.03 -0.04 -0.03 0.01 26 6 0.11 -0.03 0.01 -0.18 -0.04 -0.07 -0.09 -0.05 -0.01 27 6 0.00 -0.04 -0.04 0.01 -0.03 -0.03 -0.00 -0.01 -0.01 28 6 -0.08 -0.05 -0.12 0.20 0.00 0.01 0.11 0.01 -0.02 29 6 0.02 -0.01 -0.08 -0.00 -0.01 -0.01 0.00 -0.01 -0.04 30 6 0.12 -0.00 -0.03 -0.18 -0.01 -0.06 -0.08 -0.04 -0.04 31 6 -0.07 -0.05 -0.14 0.20 -0.00 -0.00 0.11 0.01 -0.03 32 1 -0.06 0.12 0.05 -0.09 -0.03 -0.06 0.16 0.10 0.14 33 1 0.10 -0.13 -0.19 0.09 0.03 0.02 -0.17 -0.12 -0.12 34 1 -0.10 -0.02 0.02 -0.05 -0.01 0.01 0.03 0.02 -0.02 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.05 -0.01 0.02 0.01 36 1 0.03 0.07 0.15 0.20 -0.01 0.10 -0.20 -0.02 -0.15 37 1 -0.09 0.00 0.11 0.49 0.04 0.22 0.05 0.03 0.02 38 1 0.18 -0.01 0.01 -0.30 -0.06 -0.12 -0.15 -0.06 -0.03 39 1 -0.02 0.00 -0.01 0.01 -0.03 -0.04 -0.01 0.01 0.01 40 1 0.02 -0.01 -0.06 -0.02 -0.01 0.02 -0.01 -0.01 -0.04 41 1 0.18 -0.04 -0.06 -0.28 -0.03 -0.08 -0.12 -0.07 -0.07 42 1 0.19 -0.04 -0.10 0.04 0.00 0.02 -0.06 0.02 -0.11 43 1 0.08 -0.03 0.03 0.03 -0.00 -0.02 0.02 0.06 0.06 22 23 24 A A A Frequencies -- 314.0347 343.2763 355.9807 Red. masses -- 10.4455 5.9781 6.0010 Frc consts -- 0.6069 0.4151 0.4481 IR Inten -- 1.9534 4.2660 5.7380 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.19 -0.20 -0.00 0.04 -0.05 -0.03 -0.01 0.02 2 9 -0.02 0.06 -0.04 -0.06 0.12 -0.06 -0.02 -0.06 0.00 3 9 -0.02 0.02 -0.03 -0.04 0.19 -0.09 0.03 -0.21 0.03 4 8 0.11 0.06 0.29 -0.08 -0.18 -0.02 0.05 0.15 -0.22 5 1 0.12 0.03 -0.02 -0.09 -0.09 -0.00 0.05 0.16 -0.17 6 7 0.07 0.03 0.01 0.01 -0.02 0.11 0.05 0.02 0.03 7 7 -0.11 -0.03 0.10 -0.04 0.08 -0.04 -0.10 -0.03 0.10 8 7 -0.16 -0.07 0.03 -0.07 0.12 0.00 -0.13 -0.06 0.03 9 7 0.08 -0.10 -0.17 -0.12 0.03 -0.02 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.16 0.02 0.00 0.02 0.03 -0.00 -0.02 11 6 0.03 0.03 0.08 0.03 -0.03 0.01 0.03 0.02 0.08 12 6 -0.08 -0.05 -0.01 -0.06 0.09 0.11 -0.08 -0.04 0.01 13 6 0.01 0.01 0.02 -0.02 -0.07 0.02 0.04 0.03 0.02 14 6 0.05 0.07 0.04 0.04 -0.18 0.04 0.07 0.12 0.01 15 6 0.01 -0.00 -0.00 0.04 -0.06 0.05 -0.03 0.04 -0.02 16 6 -0.01 -0.02 0.01 0.02 -0.04 0.01 0.03 0.03 -0.06 17 6 -0.00 -0.00 0.00 0.02 -0.03 -0.00 -0.02 0.01 -0.05 18 6 0.01 -0.01 -0.01 0.04 -0.05 -0.01 -0.03 0.02 -0.07 19 6 -0.01 0.02 -0.01 -0.01 -0.10 0.04 -0.05 0.04 -0.03 20 6 -0.02 -0.00 -0.02 0.02 -0.05 0.04 -0.07 0.01 -0.03 21 6 0.05 0.02 -0.02 0.29 -0.08 0.06 0.30 0.02 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.03 0.01 -0.00 -0.00 0.02 23 6 0.12 -0.05 -0.12 0.08 0.01 -0.03 0.08 -0.01 0.06 24 6 0.07 -0.02 -0.12 -0.04 0.00 -0.02 -0.05 -0.00 0.01 25 6 -0.00 0.13 -0.11 -0.00 -0.02 -0.00 -0.02 0.01 0.00 26 6 -0.03 0.15 -0.10 0.02 -0.00 0.01 0.02 0.01 -0.00 27 6 0.00 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 -0.01 28 6 -0.02 0.01 0.17 -0.03 0.00 -0.00 -0.02 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.00 -0.00 0.01 0.01 0.00 30 6 -0.06 0.13 0.07 0.03 -0.01 0.01 0.02 0.02 0.00 31 6 -0.02 -0.02 0.22 -0.04 0.01 -0.00 -0.03 -0.02 -0.03 32 1 0.11 0.08 0.11 0.09 -0.11 -0.03 0.09 0.06 0.11 33 1 -0.11 -0.07 -0.06 -0.11 0.14 0.20 -0.12 -0.06 -0.03 34 1 -0.02 -0.02 0.02 0.02 -0.04 -0.00 0.06 0.03 -0.11 35 1 0.02 -0.03 -0.04 0.08 -0.04 -0.04 0.01 0.02 -0.11 36 1 0.03 0.00 0.11 0.62 -0.08 -0.00 0.59 0.00 0.25 37 1 0.17 -0.04 -0.09 0.19 0.00 -0.01 0.21 -0.01 0.09 38 1 -0.04 0.15 -0.13 0.03 -0.00 0.03 0.03 0.01 -0.01 39 1 0.04 -0.09 -0.12 0.02 0.02 0.02 0.03 -0.00 -0.00 40 1 -0.06 0.02 0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 -0.11 0.26 0.16 0.05 -0.01 0.01 0.05 0.02 0.01 42 1 0.07 0.01 -0.08 -0.10 -0.07 0.17 0.16 0.01 -0.05 43 1 0.01 0.02 0.03 0.08 -0.11 -0.11 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 369.4291 403.3357 407.2947 Red. masses -- 7.9493 4.2447 2.9479 Frc consts -- 0.6392 0.4068 0.2881 IR Inten -- 1.1549 6.7410 0.0365 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.07 -0.02 -0.19 0.08 -0.13 0.08 0.00 -0.00 0.00 3 9 -0.06 0.06 0.20 -0.05 -0.08 0.01 0.00 0.00 -0.00 4 8 0.01 0.02 -0.01 0.09 -0.10 0.14 -0.00 -0.01 0.00 5 1 0.01 0.03 0.04 0.10 -0.15 -0.15 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.01 -0.02 0.06 -0.06 0.00 -0.00 0.00 8 7 -0.05 -0.00 0.01 -0.03 0.08 -0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 11 6 0.00 0.00 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 -0.00 0.01 -0.03 0.06 0.06 0.00 -0.01 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.03 -0.01 0.02 -0.00 14 6 0.02 0.01 0.01 0.02 -0.06 -0.00 -0.01 -0.00 -0.00 15 6 0.10 0.04 -0.10 0.04 0.01 -0.06 -0.00 -0.00 0.00 16 6 -0.11 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.24 -0.04 0.08 -0.06 0.15 -0.02 0.00 0.00 -0.00 18 6 -0.28 -0.04 0.22 -0.06 0.16 -0.09 -0.00 0.00 0.00 19 6 0.30 -0.09 -0.22 -0.04 0.11 -0.03 0.00 -0.00 0.00 20 6 0.29 0.01 -0.16 -0.01 0.02 -0.09 0.00 -0.00 0.00 21 6 0.05 -0.00 0.01 0.02 -0.03 -0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.20 -0.04 -0.04 27 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.20 0.04 0.04 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 -0.01 -0.20 -0.04 -0.04 30 6 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.21 0.04 0.04 31 6 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 32 1 0.02 0.01 0.02 0.05 -0.09 -0.05 -0.01 0.01 0.00 33 1 -0.03 -0.00 0.00 -0.05 0.10 0.13 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.11 -0.18 0.13 -0.09 0.00 0.00 -0.00 35 1 -0.45 0.04 0.44 -0.02 0.20 -0.11 -0.00 0.00 0.00 36 1 0.08 -0.01 0.02 0.03 -0.02 -0.05 -0.00 -0.00 -0.00 37 1 0.02 0.00 0.01 0.00 0.02 0.00 0.04 -0.01 0.00 38 1 0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.45 -0.09 -0.10 39 1 0.00 0.01 0.01 0.01 0.01 0.02 0.42 0.08 0.09 40 1 0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.44 -0.08 -0.09 41 1 0.01 -0.01 -0.00 0.03 -0.03 -0.00 0.42 0.08 0.09 42 1 0.02 0.00 -0.00 0.27 -0.28 0.34 -0.04 0.03 -0.04 43 1 0.02 0.00 -0.01 -0.09 -0.47 -0.18 0.01 0.05 0.02 28 29 30 A A A Frequencies -- 414.3827 439.0534 457.0267 Red. masses -- 2.5782 5.8375 9.8832 Frc consts -- 0.2608 0.6630 1.2163 IR Inten -- 0.9838 2.0522 71.8431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.03 0.06 -0.07 0.02 0.01 -0.02 2 9 0.03 -0.08 0.05 -0.00 -0.01 -0.00 -0.20 -0.23 -0.19 3 9 0.02 -0.00 0.00 0.00 0.01 -0.01 0.26 0.13 0.19 4 8 -0.03 -0.10 0.09 0.04 -0.03 -0.04 0.08 -0.00 0.05 5 1 -0.03 -0.11 -0.07 0.05 -0.10 -0.21 0.09 -0.12 0.22 6 7 -0.01 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.00 7 7 0.02 -0.04 0.05 0.04 0.01 -0.04 0.02 0.01 -0.01 8 7 0.04 -0.06 0.02 0.04 0.02 -0.01 0.02 0.01 -0.00 9 7 -0.02 0.01 -0.00 0.03 -0.12 0.18 -0.03 -0.02 0.00 10 7 0.01 0.00 0.01 0.08 0.04 -0.04 -0.04 0.00 -0.01 11 6 -0.02 0.03 0.02 -0.01 -0.01 -0.04 -0.00 -0.01 -0.01 12 6 0.03 -0.04 -0.03 0.04 0.01 -0.02 0.02 0.01 0.00 13 6 -0.10 0.14 -0.04 -0.01 -0.04 0.02 -0.02 -0.04 0.00 14 6 -0.05 -0.08 -0.00 -0.05 -0.01 0.05 -0.03 0.01 0.03 15 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.03 -0.06 0.11 0.00 16 6 0.02 0.06 -0.06 0.02 0.02 -0.03 -0.06 0.18 -0.12 17 6 -0.02 0.08 -0.03 -0.01 0.02 -0.01 -0.14 -0.04 -0.27 18 6 -0.04 0.08 -0.01 -0.03 0.02 -0.00 0.03 -0.01 -0.11 19 6 0.02 0.02 -0.00 0.03 -0.03 -0.02 -0.07 -0.22 0.17 20 6 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.07 0.12 0.27 21 6 0.09 -0.04 0.01 -0.09 0.02 0.09 0.01 0.01 0.02 22 6 0.01 0.00 0.01 0.04 0.01 0.13 -0.04 0.00 0.00 23 6 0.03 0.01 -0.01 0.13 -0.16 0.03 -0.04 -0.02 -0.01 24 6 -0.02 0.01 -0.01 -0.07 -0.16 0.09 0.03 -0.03 0.01 25 6 -0.02 -0.01 -0.00 -0.20 0.10 -0.05 0.09 0.03 0.01 26 6 0.02 -0.00 0.01 0.01 0.11 -0.08 0.01 0.02 -0.02 27 6 0.00 0.00 0.00 0.12 0.02 -0.04 -0.05 -0.01 -0.03 28 6 -0.01 -0.00 -0.00 -0.06 -0.04 -0.03 0.02 0.00 0.01 29 6 0.03 0.00 0.00 0.08 0.10 0.07 -0.06 -0.00 -0.01 30 6 -0.01 -0.01 -0.00 -0.03 0.17 0.00 0.01 0.02 -0.00 31 6 -0.03 0.00 -0.01 -0.16 -0.16 -0.03 0.09 -0.00 0.03 32 1 -0.06 0.07 0.04 -0.03 -0.02 -0.05 -0.01 -0.01 -0.01 33 1 0.06 -0.07 -0.08 0.07 0.01 -0.01 0.03 0.01 0.01 34 1 -0.01 0.06 -0.11 0.03 0.02 -0.06 0.01 0.17 0.02 35 1 -0.02 0.13 0.01 -0.03 0.04 0.02 0.22 0.28 -0.08 36 1 0.21 -0.04 -0.00 -0.16 0.03 0.05 0.05 0.00 0.06 37 1 0.06 0.01 0.00 0.22 -0.27 -0.09 -0.06 -0.04 -0.04 38 1 0.05 0.00 0.02 0.14 0.15 -0.17 -0.04 0.01 -0.04 39 1 0.00 0.01 0.01 0.27 0.00 -0.04 -0.12 -0.03 -0.05 40 1 0.06 0.01 0.01 0.21 0.11 0.21 -0.13 -0.02 -0.01 41 1 -0.00 -0.01 -0.00 0.06 0.23 0.05 -0.04 0.02 -0.01 42 1 -0.45 0.30 -0.34 0.07 -0.09 0.11 0.09 -0.09 0.10 43 1 0.12 0.53 0.18 -0.07 -0.14 -0.03 -0.11 -0.15 -0.04 31 32 33 A A A Frequencies -- 462.9161 485.3381 523.2633 Red. masses -- 6.1226 5.4337 2.3532 Frc consts -- 0.7730 0.7541 0.3796 IR Inten -- 1.2517 7.0025 1.0272 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.05 0.00 0.03 0.00 -0.03 0.09 0.05 2 9 0.03 0.03 0.04 0.03 -0.01 0.00 -0.01 0.01 0.01 3 9 -0.05 -0.04 -0.05 -0.04 0.02 0.03 0.00 -0.03 0.01 4 8 -0.00 -0.04 -0.03 -0.07 0.03 -0.03 0.01 -0.02 -0.01 5 1 -0.00 -0.05 -0.07 -0.09 0.15 0.05 0.00 -0.09 0.89 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 0.01 7 7 0.03 -0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.00 0.01 8 7 0.02 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 9 7 -0.10 -0.09 0.09 -0.02 -0.05 0.05 0.01 -0.07 -0.02 10 7 -0.10 -0.01 -0.07 -0.01 0.00 -0.03 -0.03 0.04 0.08 11 6 -0.01 -0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 12 6 0.02 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 13 6 -0.01 -0.01 0.01 0.06 0.07 0.00 -0.01 -0.01 -0.01 14 6 -0.01 -0.03 0.06 0.05 -0.01 -0.00 0.01 -0.02 -0.02 15 6 -0.04 -0.02 0.06 0.26 -0.06 -0.20 -0.01 0.03 -0.02 16 6 0.05 0.00 -0.03 -0.15 -0.01 0.10 0.00 -0.00 0.01 17 6 0.02 0.04 0.02 -0.05 0.02 0.04 0.07 -0.01 -0.04 18 6 -0.06 0.04 0.02 0.10 0.01 -0.10 -0.02 -0.00 0.00 19 6 0.06 0.02 -0.09 -0.23 -0.03 0.22 -0.02 0.04 -0.02 20 6 -0.04 -0.03 -0.04 0.21 -0.08 -0.14 -0.01 0.04 -0.02 21 6 0.04 -0.00 0.10 -0.02 0.01 -0.01 0.03 -0.01 -0.04 22 6 -0.11 -0.00 0.06 -0.01 0.01 0.02 0.00 -0.01 -0.03 23 6 -0.11 -0.11 -0.04 -0.01 -0.06 0.01 0.00 -0.07 0.03 24 6 0.05 -0.10 0.09 -0.00 -0.06 0.04 0.02 -0.07 -0.03 25 6 0.25 0.13 0.06 0.02 0.04 0.02 0.02 -0.02 -0.08 26 6 0.03 0.08 -0.03 0.01 0.03 -0.00 0.01 0.02 -0.07 27 6 -0.16 -0.03 -0.07 -0.02 -0.00 -0.01 0.01 0.02 -0.07 28 6 0.07 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.03 29 6 -0.18 0.03 -0.00 -0.03 0.02 0.01 0.02 -0.04 -0.03 30 6 0.01 0.12 0.01 0.00 0.05 0.00 0.02 -0.03 -0.05 31 6 0.29 -0.04 0.06 0.04 -0.04 0.01 -0.02 -0.00 0.09 32 1 -0.02 -0.01 -0.02 0.02 0.02 0.01 0.01 -0.00 0.01 33 1 0.04 0.00 -0.01 -0.06 -0.02 -0.03 -0.02 0.01 0.02 34 1 0.07 0.01 -0.10 -0.41 -0.01 0.19 -0.07 -0.00 0.17 35 1 -0.14 0.01 0.08 0.31 0.03 -0.28 -0.14 -0.05 0.08 36 1 0.14 -0.00 0.09 -0.07 0.01 -0.02 0.04 -0.01 -0.05 37 1 -0.15 -0.18 -0.15 -0.01 -0.10 -0.04 0.02 -0.11 -0.01 38 1 -0.09 0.06 -0.14 -0.00 0.03 -0.04 0.01 0.02 -0.05 39 1 -0.37 -0.09 -0.13 -0.05 -0.01 -0.02 0.03 -0.03 -0.11 40 1 -0.42 -0.02 0.02 -0.06 0.01 0.03 0.03 -0.03 -0.09 41 1 -0.14 0.12 -0.01 -0.02 0.05 0.00 0.01 -0.01 -0.04 42 1 -0.04 0.00 0.00 -0.09 0.14 -0.15 -0.05 0.01 -0.02 43 1 0.02 0.02 0.00 0.20 0.24 0.05 0.01 0.02 -0.00 34 35 36 A A A Frequencies -- 537.0033 541.0218 555.1958 Red. masses -- 2.1513 4.8627 5.9838 Frc consts -- 0.3655 0.8386 1.0867 IR Inten -- 20.1028 187.9021 3.1619 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 -0.06 0.01 0.05 -0.00 -0.07 -0.04 -0.00 2 9 -0.01 0.01 0.01 -0.05 0.03 -0.06 0.02 0.01 0.02 3 9 -0.00 -0.02 0.02 0.08 -0.03 0.08 -0.00 0.02 0.01 4 8 0.03 -0.02 -0.03 0.04 -0.09 0.09 0.06 0.00 -0.02 5 1 0.02 -0.13 0.89 0.06 -0.17 -0.55 0.09 -0.18 -0.00 6 7 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 7 7 0.01 0.00 -0.00 0.01 0.00 0.00 0.04 0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 0.05 0.02 0.01 -0.05 -0.00 -0.13 0.03 -0.02 10 7 0.03 -0.03 -0.08 0.01 -0.02 -0.05 -0.10 -0.02 0.03 11 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 12 6 0.01 0.00 0.00 0.01 0.00 0.01 0.04 0.00 -0.00 13 6 -0.04 -0.01 -0.00 -0.09 -0.02 -0.02 -0.14 -0.03 -0.01 14 6 -0.02 -0.01 0.01 -0.07 -0.03 -0.07 -0.13 0.05 -0.03 15 6 -0.00 0.02 -0.02 0.00 0.15 -0.09 -0.02 -0.01 -0.03 16 6 0.00 0.01 0.01 0.02 -0.07 0.07 0.01 -0.04 -0.01 17 6 0.07 -0.00 -0.04 0.01 -0.14 0.05 -0.00 -0.01 0.03 18 6 -0.02 -0.00 -0.00 0.06 -0.15 0.04 0.02 -0.02 0.02 19 6 -0.03 0.02 -0.01 -0.11 0.28 -0.03 -0.02 0.01 0.04 20 6 0.03 0.02 -0.04 -0.00 0.20 -0.09 0.07 -0.01 -0.04 21 6 0.01 0.02 0.01 0.04 -0.09 -0.04 -0.00 0.08 0.03 22 6 -0.00 0.04 0.02 -0.03 -0.05 -0.02 0.36 0.04 0.11 23 6 0.01 0.04 -0.03 -0.01 -0.02 -0.01 0.10 0.01 0.03 24 6 0.00 0.03 0.03 -0.02 -0.01 0.02 -0.16 0.01 -0.06 25 6 -0.02 0.02 0.07 -0.01 0.02 0.04 -0.04 -0.02 -0.04 26 6 -0.02 -0.01 0.06 -0.00 0.00 0.04 0.11 0.01 -0.01 27 6 -0.00 -0.01 0.06 -0.01 -0.01 0.04 -0.07 -0.03 -0.04 28 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.14 -0.03 -0.02 29 6 -0.01 0.05 0.04 -0.02 0.03 0.02 -0.06 -0.06 -0.03 30 6 -0.03 0.04 0.05 -0.01 0.03 0.03 0.11 -0.01 0.00 31 6 0.00 -0.03 -0.08 0.03 -0.02 -0.04 0.24 0.12 0.07 32 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 33 1 0.01 0.00 0.00 0.04 0.00 0.01 0.08 0.00 -0.00 34 1 -0.11 0.00 0.19 0.17 -0.08 0.18 -0.00 -0.04 0.01 35 1 -0.13 -0.04 0.07 0.07 -0.36 -0.14 0.09 -0.03 -0.04 36 1 0.03 0.02 -0.03 0.25 -0.09 0.01 -0.29 0.09 -0.04 37 1 0.03 0.06 0.00 0.04 -0.05 -0.04 0.28 0.03 0.11 38 1 -0.03 -0.00 0.04 -0.00 0.01 0.02 0.31 0.05 0.03 39 1 -0.02 0.04 0.10 -0.03 0.02 0.06 0.06 -0.03 -0.04 40 1 -0.02 0.04 0.10 -0.03 0.02 0.06 0.07 -0.03 -0.03 41 1 -0.03 0.02 0.03 -0.01 0.02 0.02 0.29 0.04 0.05 42 1 -0.05 -0.01 0.01 -0.10 -0.02 0.01 -0.02 -0.09 0.10 43 1 -0.04 -0.01 0.00 -0.12 -0.03 -0.01 -0.28 -0.15 -0.00 37 38 39 A A A Frequencies -- 563.5377 567.7484 577.2746 Red. masses -- 5.7869 6.0025 3.0074 Frc consts -- 1.0828 1.1400 0.5905 IR Inten -- 5.0077 2.4409 6.4222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.10 -0.02 0.02 -0.02 0.01 0.01 0.02 0.01 2 9 -0.00 -0.02 -0.02 -0.01 0.01 0.02 -0.04 -0.03 0.02 3 9 0.01 -0.01 -0.02 -0.02 0.01 0.01 -0.03 0.03 -0.00 4 8 -0.07 0.01 0.03 0.04 0.01 -0.02 -0.01 0.03 0.01 5 1 -0.11 0.21 0.31 0.07 -0.12 -0.22 -0.00 0.07 -0.40 6 7 0.03 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.01 7 7 -0.06 0.00 0.03 0.05 -0.00 -0.02 -0.01 -0.00 0.01 8 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 -0.12 -0.07 0.02 0.01 0.05 0.06 -0.03 -0.01 10 7 0.00 -0.11 -0.08 0.02 -0.08 0.11 -0.03 -0.00 -0.03 11 6 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 12 6 -0.06 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.00 0.00 13 6 0.15 0.03 -0.02 -0.10 -0.02 0.02 0.02 0.00 -0.01 14 6 0.13 -0.04 -0.05 -0.08 0.03 0.05 0.02 0.02 -0.03 15 6 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.03 0.04 16 6 -0.00 0.02 -0.01 -0.02 -0.00 0.01 -0.10 0.00 0.02 17 6 -0.05 0.01 0.01 0.09 -0.00 -0.05 0.22 -0.01 -0.19 18 6 -0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.07 19 6 0.07 -0.01 -0.05 -0.05 -0.01 0.04 0.02 0.01 0.04 20 6 -0.13 0.01 0.10 0.11 -0.02 -0.08 0.06 -0.03 -0.04 21 6 -0.03 -0.09 -0.13 0.02 0.05 0.10 0.02 0.00 -0.02 22 6 0.12 -0.09 -0.05 -0.13 0.02 0.01 -0.07 -0.02 -0.05 23 6 0.03 -0.04 0.03 -0.03 -0.02 -0.00 0.00 0.00 0.01 24 6 -0.05 -0.03 0.02 0.05 -0.01 0.00 0.00 -0.00 0.00 25 6 -0.07 0.08 0.05 0.04 0.09 -0.08 -0.08 -0.02 0.00 26 6 0.01 0.06 0.09 -0.03 0.08 -0.09 0.02 -0.01 0.03 27 6 -0.03 -0.12 0.15 0.04 -0.15 0.04 -0.01 0.01 0.01 28 6 -0.05 -0.10 -0.00 0.07 -0.11 0.08 -0.10 -0.01 -0.03 29 6 -0.03 -0.06 0.08 0.05 -0.20 0.03 -0.01 0.03 0.00 30 6 0.01 0.11 0.05 -0.02 0.05 -0.08 0.02 0.00 0.02 31 6 0.10 0.23 -0.17 -0.13 0.40 -0.13 0.11 -0.03 0.02 32 1 0.05 0.01 0.03 -0.03 -0.01 -0.02 0.01 0.00 0.01 33 1 -0.14 0.00 0.02 0.10 -0.00 -0.02 -0.02 0.00 0.01 34 1 0.08 0.02 -0.05 -0.15 -0.00 0.07 -0.39 -0.00 0.13 35 1 0.02 0.06 -0.01 -0.11 -0.02 0.10 -0.37 0.02 0.42 36 1 -0.25 -0.09 -0.14 0.22 0.04 0.15 0.16 -0.01 0.04 37 1 0.09 -0.11 -0.06 -0.08 -0.01 -0.01 -0.05 -0.00 -0.01 38 1 0.13 0.10 -0.02 -0.08 0.08 -0.25 0.19 0.03 0.08 39 1 0.05 -0.11 0.16 0.02 -0.31 -0.09 0.15 0.07 0.07 40 1 0.02 -0.07 0.26 -0.04 -0.23 0.12 0.14 0.05 0.04 41 1 0.09 0.17 0.10 -0.15 0.16 0.00 0.19 0.02 0.04 42 1 0.04 0.08 -0.12 -0.01 -0.05 0.08 0.05 -0.01 -0.00 43 1 0.26 0.13 -0.01 -0.17 -0.09 0.01 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 579.8496 596.1180 624.7421 Red. masses -- 4.1088 4.1661 8.2017 Frc consts -- 0.8140 0.8722 1.8861 IR Inten -- 13.7712 11.5084 142.2614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 0.02 -0.01 -0.02 -0.04 -0.00 -0.13 0.01 2 9 -0.00 -0.03 0.02 -0.05 0.03 -0.03 -0.06 -0.16 -0.09 3 9 -0.02 0.05 -0.02 0.03 -0.07 0.05 -0.02 0.06 -0.06 4 8 0.02 0.04 0.02 -0.07 -0.07 -0.01 -0.05 -0.07 -0.02 5 1 0.03 -0.00 -0.19 -0.10 0.13 -0.35 -0.08 0.08 0.12 6 7 -0.00 0.00 0.01 0.02 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.07 0.01 -0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.00 9 7 -0.09 -0.08 -0.08 -0.07 0.08 0.03 -0.05 0.10 0.16 10 7 0.08 0.00 -0.03 0.00 0.01 0.04 -0.01 0.01 0.05 11 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.07 0.00 0.00 13 6 -0.05 -0.01 -0.03 0.14 0.03 0.04 0.15 0.01 0.00 14 6 -0.04 0.05 -0.08 0.10 -0.07 0.10 0.09 -0.05 -0.03 15 6 -0.06 -0.05 -0.01 0.04 0.06 0.11 0.03 -0.06 -0.14 16 6 -0.06 -0.04 -0.03 -0.01 0.10 0.11 -0.10 -0.13 -0.07 17 6 0.08 0.00 -0.07 0.13 -0.03 -0.11 -0.04 -0.05 -0.06 18 6 0.04 0.02 0.08 -0.09 -0.04 -0.07 0.14 0.05 0.22 19 6 0.05 0.02 0.06 -0.08 -0.01 -0.09 0.16 0.37 0.05 20 6 0.04 -0.04 0.00 -0.01 0.07 -0.05 -0.15 0.04 0.09 21 6 0.04 0.03 -0.05 -0.09 -0.07 0.04 -0.01 0.11 -0.02 22 6 0.22 -0.04 -0.01 0.16 -0.00 0.13 -0.01 0.22 0.10 23 6 -0.01 -0.02 0.02 0.02 0.03 -0.02 0.01 -0.06 -0.01 24 6 -0.05 -0.02 -0.01 -0.04 0.03 -0.01 -0.01 -0.05 0.04 25 6 0.15 0.04 0.06 0.06 -0.00 -0.01 0.02 0.02 -0.03 26 6 -0.03 -0.00 0.04 0.02 -0.01 -0.04 0.01 0.03 -0.06 27 6 -0.01 0.00 0.04 -0.00 -0.00 -0.05 0.01 -0.02 -0.05 28 6 0.19 0.04 0.03 0.06 0.02 0.02 0.02 -0.01 0.01 29 6 -0.00 0.03 0.02 0.00 -0.02 -0.02 0.01 -0.05 -0.03 30 6 -0.05 0.01 0.02 0.01 -0.02 -0.02 0.02 0.02 -0.06 31 6 -0.17 -0.08 -0.07 -0.05 0.02 0.02 -0.02 0.04 0.03 32 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 -0.00 0.01 33 1 -0.00 0.00 0.02 -0.05 -0.00 -0.02 -0.20 0.01 -0.00 34 1 -0.19 -0.04 -0.00 -0.10 0.10 0.20 -0.17 -0.13 -0.04 35 1 -0.09 0.06 0.22 -0.32 -0.13 0.07 0.14 0.08 0.24 36 1 -0.12 0.03 -0.04 -0.39 -0.05 -0.08 0.04 0.14 -0.21 37 1 0.15 -0.06 0.02 0.07 0.06 0.03 -0.00 -0.03 0.03 38 1 -0.38 -0.08 -0.03 -0.09 -0.04 -0.06 -0.00 0.03 -0.10 39 1 -0.35 -0.03 -0.01 -0.11 -0.05 -0.09 -0.01 -0.08 -0.10 40 1 -0.31 -0.03 -0.02 -0.10 -0.04 -0.08 -0.03 -0.05 -0.04 41 1 -0.36 -0.06 -0.06 -0.09 -0.03 -0.04 -0.02 0.04 -0.04 42 1 0.04 -0.05 0.04 -0.03 0.10 -0.09 0.02 0.07 -0.09 43 1 -0.17 -0.10 -0.02 0.33 0.19 0.04 0.29 0.13 0.01 43 44 45 A A A Frequencies -- 656.1968 667.4430 674.4851 Red. masses -- 6.9686 6.0221 3.0218 Frc consts -- 1.7679 1.5806 0.8099 IR Inten -- 31.2111 156.9594 1.9366 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.03 -0.01 -0.07 0.06 -0.01 -0.00 0.01 2 9 -0.02 -0.04 -0.02 0.05 0.09 0.06 -0.01 -0.00 -0.01 3 9 -0.03 0.01 -0.03 0.06 -0.01 0.05 0.00 -0.00 0.01 4 8 0.00 0.04 -0.01 0.00 -0.07 0.02 -0.01 -0.02 -0.00 5 1 -0.00 0.04 0.23 0.02 -0.11 -0.37 -0.01 0.00 -0.08 6 7 -0.00 -0.00 -0.01 0.05 0.00 0.02 -0.00 0.00 0.01 7 7 0.02 -0.01 -0.01 -0.09 0.01 0.00 0.00 0.00 0.01 8 7 -0.02 0.00 0.00 0.13 -0.00 0.01 -0.01 -0.00 -0.01 9 7 0.04 -0.01 0.02 0.03 -0.05 0.03 -0.18 -0.03 -0.05 10 7 0.00 -0.04 0.02 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 11 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.01 12 6 0.02 -0.00 -0.01 -0.09 0.01 0.01 0.00 -0.00 0.01 13 6 0.02 0.01 0.03 -0.05 -0.02 -0.05 -0.00 -0.01 -0.03 14 6 -0.00 0.01 0.04 -0.02 -0.01 -0.10 0.01 -0.01 -0.01 15 6 -0.03 -0.02 -0.00 0.09 0.02 -0.07 -0.03 0.00 0.03 16 6 -0.00 -0.03 -0.03 -0.02 0.04 0.06 0.01 0.00 -0.00 17 6 -0.03 -0.00 -0.01 0.06 0.01 0.01 -0.01 -0.01 0.00 18 6 0.05 0.03 0.05 -0.10 -0.05 -0.08 0.01 -0.00 -0.00 19 6 0.02 0.08 0.04 -0.01 -0.17 -0.09 -0.01 0.02 0.01 20 6 0.03 -0.02 -0.02 -0.10 0.04 0.10 0.03 0.00 -0.03 21 6 -0.03 -0.13 0.07 0.04 0.25 -0.13 0.03 0.05 -0.00 22 6 -0.03 -0.12 0.04 -0.02 0.21 -0.10 0.10 0.02 0.01 23 6 0.02 0.01 -0.01 0.00 -0.11 0.03 -0.02 -0.02 0.00 24 6 -0.06 0.02 -0.01 -0.04 -0.09 -0.00 0.28 -0.01 0.08 25 6 0.02 -0.08 0.03 0.01 -0.02 0.01 0.00 -0.00 0.00 26 6 0.10 -0.26 -0.17 0.04 -0.07 -0.05 -0.08 -0.04 -0.04 27 6 0.05 0.03 -0.29 0.01 0.01 -0.09 0.06 0.01 -0.02 28 6 0.01 0.07 -0.03 0.02 0.02 -0.00 -0.07 -0.01 -0.02 29 6 -0.09 0.21 0.17 -0.05 0.08 0.09 0.03 0.04 0.04 30 6 -0.04 -0.08 0.31 -0.01 -0.00 0.13 -0.07 -0.01 0.03 31 6 -0.03 0.22 -0.09 -0.01 0.08 -0.05 0.01 0.03 -0.01 32 1 -0.02 0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.01 33 1 0.05 -0.01 -0.02 -0.30 0.02 0.01 0.01 0.00 0.02 34 1 -0.01 -0.03 -0.02 -0.07 0.04 0.07 0.06 0.00 -0.03 35 1 0.08 0.06 0.04 -0.16 -0.10 -0.06 0.00 -0.01 -0.01 36 1 -0.04 -0.14 0.16 0.25 0.27 -0.25 -0.21 0.06 -0.09 37 1 0.14 -0.02 -0.02 0.05 -0.13 0.02 -0.74 -0.02 -0.20 38 1 0.05 -0.28 -0.10 -0.00 -0.08 -0.04 0.12 0.00 -0.01 39 1 -0.01 0.07 -0.26 -0.05 0.01 -0.10 0.28 0.06 0.03 40 1 -0.11 0.21 0.09 -0.10 0.08 0.08 0.24 0.08 0.09 41 1 -0.06 -0.13 0.27 -0.04 -0.01 0.13 0.05 0.01 0.05 42 1 0.05 -0.00 0.03 -0.10 -0.00 -0.03 -0.02 -0.00 -0.03 43 1 0.01 -0.02 0.00 -0.08 0.03 0.03 0.01 0.01 -0.02 46 47 48 A A A Frequencies -- 675.0989 693.2487 698.6226 Red. masses -- 4.4288 5.5790 3.8150 Frc consts -- 1.1892 1.5797 1.0970 IR Inten -- 9.5706 27.4886 19.7294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.02 -0.01 -0.03 0.04 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.03 -0.03 -0.05 0.01 0.00 0.01 3 9 -0.01 0.01 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 4 8 0.01 0.01 0.01 -0.03 -0.07 -0.02 0.00 0.01 0.01 5 1 0.02 -0.05 0.09 -0.05 0.05 0.06 0.01 -0.01 0.01 6 7 0.17 -0.02 -0.02 -0.05 0.01 0.04 -0.25 0.00 -0.04 7 7 -0.17 -0.00 -0.05 -0.01 0.01 0.03 -0.25 -0.00 -0.02 8 7 0.31 -0.01 0.05 -0.05 -0.00 -0.03 0.11 -0.00 0.02 9 7 -0.01 0.01 -0.00 0.08 -0.04 -0.00 -0.01 0.01 0.01 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 -0.01 -0.03 0.03 0.01 0.04 0.28 -0.01 0.01 12 6 -0.23 0.02 -0.05 0.04 -0.01 0.04 0.10 -0.01 -0.01 13 6 -0.00 0.01 0.05 0.10 -0.01 -0.08 -0.01 0.01 0.02 14 6 -0.05 0.02 -0.01 0.09 -0.04 -0.00 -0.02 0.01 -0.01 15 6 -0.11 0.01 0.07 -0.24 0.01 0.28 0.00 0.00 -0.02 16 6 0.04 -0.01 -0.03 0.09 0.03 -0.02 -0.01 -0.01 -0.00 17 6 -0.03 0.00 0.02 -0.09 -0.01 0.04 0.01 0.00 -0.00 18 6 0.02 0.00 -0.00 0.07 0.02 -0.05 -0.00 -0.00 0.00 19 6 -0.03 0.01 0.04 -0.09 0.07 0.06 0.00 -0.01 -0.00 20 6 0.10 -0.02 -0.08 0.22 -0.03 -0.20 -0.00 0.00 0.00 21 6 0.00 -0.06 0.04 -0.00 0.16 -0.09 0.00 -0.03 0.01 22 6 -0.01 -0.05 0.02 -0.03 0.12 -0.09 0.00 -0.01 0.02 23 6 -0.00 0.03 -0.01 0.01 -0.06 0.01 -0.00 0.01 -0.00 24 6 0.01 0.02 0.00 -0.08 -0.05 -0.04 0.01 0.01 0.01 25 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 6 -0.01 0.01 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 28 6 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 29 6 0.01 -0.01 -0.02 -0.03 0.01 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.02 0.02 0.00 0.04 -0.00 0.00 -0.01 31 6 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.00 0.00 32 1 -0.10 0.00 -0.04 0.12 -0.00 0.04 0.82 -0.02 0.05 33 1 -0.77 0.03 -0.11 0.13 -0.00 0.07 0.28 -0.02 -0.02 34 1 0.12 -0.01 -0.06 0.50 0.03 -0.24 -0.02 -0.01 0.00 35 1 0.05 0.01 -0.03 -0.02 0.02 0.03 0.00 -0.00 -0.00 36 1 -0.02 -0.07 0.09 -0.08 0.18 -0.26 0.01 -0.03 0.03 37 1 -0.01 0.03 -0.01 0.17 -0.07 0.04 -0.02 0.01 -0.00 38 1 0.00 0.01 0.00 -0.03 -0.00 0.02 0.00 -0.00 -0.01 39 1 0.02 -0.00 0.01 -0.10 -0.00 -0.01 0.01 -0.00 -0.00 40 1 0.02 -0.01 -0.01 -0.09 -0.00 0.02 0.01 -0.00 -0.00 41 1 0.01 -0.00 -0.02 -0.02 0.01 0.04 0.00 -0.00 -0.01 42 1 0.02 -0.01 0.13 0.06 0.02 -0.14 -0.01 0.01 0.05 43 1 -0.13 -0.01 0.14 0.20 0.05 -0.10 -0.03 0.01 0.04 49 50 51 A A A Frequencies -- 731.2106 734.5123 778.3854 Red. masses -- 6.1002 2.3729 2.3466 Frc consts -- 1.9217 0.7543 0.8377 IR Inten -- 93.2239 15.9355 31.2278 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.04 0.01 -0.01 -0.00 0.00 0.00 0.01 2 9 -0.05 -0.05 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 3 9 -0.03 -0.03 -0.03 0.01 0.01 0.01 -0.00 0.00 0.00 4 8 -0.02 -0.12 -0.08 0.00 0.02 0.01 -0.00 0.01 0.00 5 1 -0.02 -0.15 -0.01 0.00 0.03 -0.02 0.00 0.01 -0.02 6 7 -0.00 -0.03 -0.10 -0.00 0.01 0.02 0.00 -0.00 -0.01 7 7 -0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 -0.00 -0.00 8 7 0.00 0.02 0.07 -0.00 -0.00 -0.01 -0.01 0.00 0.01 9 7 0.06 -0.14 -0.16 -0.01 0.02 0.03 -0.05 0.01 -0.01 10 7 0.00 -0.01 -0.04 -0.02 -0.00 0.00 0.01 -0.00 -0.01 11 6 0.01 -0.03 -0.09 -0.00 0.01 0.02 0.00 -0.00 -0.01 12 6 0.01 0.04 -0.07 -0.00 -0.01 0.01 0.00 0.00 -0.01 13 6 -0.03 0.02 0.27 0.01 -0.00 -0.05 0.00 0.00 0.02 14 6 -0.02 -0.03 0.21 0.01 0.00 -0.04 -0.00 -0.00 0.00 15 6 0.12 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 16 6 0.03 0.05 0.04 -0.00 -0.01 -0.01 -0.00 0.00 0.00 17 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.02 0.02 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.00 19 6 0.03 0.09 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 20 6 -0.05 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.01 0.28 0.12 -0.01 -0.04 -0.03 -0.01 -0.01 -0.01 22 6 0.04 -0.07 -0.12 0.01 0.02 0.03 0.03 0.01 0.01 23 6 -0.05 0.03 -0.00 -0.12 -0.01 -0.03 -0.17 -0.01 -0.05 24 6 -0.00 0.03 -0.07 0.01 -0.01 0.02 0.18 -0.00 0.04 25 6 0.07 -0.00 -0.01 0.15 0.03 0.03 -0.13 -0.03 -0.04 26 6 -0.05 0.01 0.03 -0.07 -0.01 -0.03 0.03 0.03 0.00 27 6 0.03 0.03 0.05 0.09 0.01 0.01 -0.07 0.00 -0.02 28 6 -0.09 -0.01 -0.01 -0.17 -0.04 -0.04 0.12 0.02 0.03 29 6 0.03 0.00 0.04 0.09 0.01 0.02 -0.07 -0.02 0.00 30 6 -0.05 -0.04 0.03 -0.10 -0.01 -0.03 0.03 -0.01 0.03 31 6 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.03 -0.01 -0.02 32 1 0.01 -0.00 -0.08 0.00 0.00 0.01 -0.00 0.00 -0.00 33 1 0.02 -0.00 -0.15 -0.00 0.00 0.03 0.01 -0.00 -0.01 34 1 -0.04 0.04 0.11 0.02 -0.01 -0.03 0.02 0.00 -0.01 35 1 0.04 0.04 0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.01 36 1 0.02 0.27 0.19 0.05 -0.04 -0.03 0.08 -0.01 -0.00 37 1 0.35 0.03 0.10 0.77 -0.03 0.20 0.79 -0.02 0.22 38 1 -0.14 -0.01 0.08 -0.25 -0.05 -0.06 0.28 0.08 0.08 39 1 0.08 0.06 0.07 0.22 0.03 0.02 -0.01 0.00 -0.02 40 1 0.12 0.02 0.04 0.25 0.05 0.06 0.01 -0.00 0.01 41 1 -0.10 -0.03 0.03 -0.21 -0.03 -0.05 0.31 0.07 0.10 42 1 -0.17 0.07 0.22 0.03 -0.01 -0.04 0.00 0.00 0.02 43 1 0.10 0.13 0.28 -0.00 -0.02 -0.05 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 784.2036 785.9934 799.2150 Red. masses -- 5.9606 6.4304 3.4247 Frc consts -- 2.1597 2.3406 1.2888 IR Inten -- 22.6154 3.4627 10.3253 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 -0.02 0.00 2 9 -0.07 -0.05 -0.11 -0.03 -0.02 -0.04 -0.01 -0.00 -0.02 3 9 -0.14 -0.13 -0.14 -0.07 -0.06 -0.07 -0.04 -0.04 -0.03 4 8 0.02 0.01 0.00 0.02 0.08 0.03 0.01 0.06 0.03 5 1 0.04 -0.07 -0.04 0.03 0.04 -0.01 0.01 0.05 0.04 6 7 -0.01 0.02 0.08 0.00 -0.01 -0.02 0.01 -0.02 -0.08 7 7 -0.02 0.04 0.03 0.01 -0.01 -0.01 0.02 -0.04 -0.04 8 7 0.08 -0.02 -0.06 -0.01 0.01 0.02 -0.06 0.02 0.07 9 7 0.01 -0.03 0.01 -0.02 0.15 0.04 -0.03 0.01 0.02 10 7 -0.01 0.02 0.05 0.04 -0.06 -0.15 -0.02 0.02 0.06 11 6 0.00 0.02 0.06 -0.00 -0.01 -0.02 -0.00 -0.03 -0.06 12 6 -0.00 -0.03 0.05 -0.00 0.01 -0.02 -0.00 0.03 -0.05 13 6 -0.14 -0.07 -0.22 -0.05 0.01 0.06 -0.02 0.05 0.22 14 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.04 0.00 -0.03 -0.07 15 6 0.20 0.08 0.08 0.06 0.05 0.04 0.01 0.04 0.03 16 6 0.12 0.26 0.13 0.04 0.12 0.06 -0.00 0.08 0.05 17 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 18 6 0.08 -0.03 0.12 0.05 -0.01 0.05 0.07 -0.01 -0.00 19 6 0.07 -0.02 0.07 0.03 -0.02 0.04 0.01 -0.04 0.03 20 6 -0.00 -0.03 0.03 0.01 -0.02 0.01 0.02 -0.01 -0.00 21 6 0.02 0.03 0.02 -0.01 -0.15 -0.06 -0.02 -0.09 -0.17 22 6 -0.02 -0.02 -0.02 -0.00 0.09 0.06 0.05 0.09 -0.01 23 6 -0.03 0.03 0.00 0.05 -0.14 -0.04 0.01 -0.03 0.01 24 6 -0.00 0.02 0.04 0.02 -0.08 -0.13 -0.01 -0.02 0.04 25 6 -0.03 0.01 0.04 0.07 -0.06 -0.16 -0.01 0.02 0.06 26 6 0.02 -0.07 -0.00 -0.05 0.26 -0.00 0.01 -0.10 0.00 27 6 0.00 -0.06 -0.00 -0.02 0.19 -0.00 0.02 -0.08 0.01 28 6 0.02 -0.01 -0.02 -0.05 0.03 0.08 0.01 -0.02 -0.04 29 6 -0.01 0.04 -0.04 0.01 -0.14 0.14 -0.00 0.07 -0.04 30 6 0.00 0.05 -0.05 -0.01 -0.16 0.17 -0.00 0.08 -0.07 31 6 -0.01 0.01 0.03 0.04 -0.04 -0.11 -0.01 0.02 0.04 32 1 0.02 -0.02 0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.04 33 1 -0.17 0.02 0.11 0.04 -0.01 -0.04 0.18 -0.02 -0.12 34 1 0.07 0.26 0.41 0.12 0.12 0.13 0.34 0.08 -0.06 35 1 0.18 0.11 0.12 0.06 0.06 0.09 -0.14 0.04 0.22 36 1 -0.27 0.03 0.03 0.16 -0.14 -0.11 0.54 -0.08 -0.20 37 1 0.16 0.02 0.03 -0.25 -0.09 -0.05 -0.08 -0.06 -0.06 38 1 0.06 -0.06 -0.06 -0.18 0.21 0.22 0.04 -0.08 -0.10 39 1 -0.00 -0.03 0.02 -0.01 0.08 -0.10 0.01 -0.03 0.05 40 1 0.00 0.04 -0.00 -0.00 -0.13 0.01 -0.02 0.06 0.03 41 1 0.07 -0.01 -0.09 -0.18 0.06 0.34 0.01 -0.00 -0.13 42 1 -0.15 -0.07 -0.22 -0.04 -0.00 0.10 -0.04 0.05 0.27 43 1 -0.12 -0.02 -0.18 -0.11 -0.02 0.07 -0.09 0.01 0.24 55 56 57 A A A Frequencies -- 839.9958 849.1552 853.9679 Red. masses -- 1.5258 1.3951 1.5044 Frc consts -- 0.6343 0.5927 0.6464 IR Inten -- 40.4374 14.3440 22.2214 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.03 0.06 6 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 7 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 9 7 0.00 0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 10 7 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.00 -0.00 13 6 0.02 0.02 0.04 0.01 0.00 -0.00 -0.03 -0.01 0.00 14 6 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 15 6 -0.03 -0.00 0.04 -0.01 0.00 0.00 0.02 -0.00 -0.03 16 6 0.06 0.02 -0.03 0.01 0.00 -0.01 -0.11 -0.01 0.08 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 0.08 0.00 -0.06 18 6 -0.12 -0.02 0.10 -0.00 -0.00 0.01 -0.06 0.01 0.04 19 6 0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 20 6 0.02 -0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 21 6 0.02 -0.02 -0.03 -0.02 0.00 -0.01 0.05 0.00 0.02 22 6 -0.01 0.03 -0.02 0.01 0.00 0.00 -0.02 -0.00 -0.01 23 6 0.00 -0.02 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 24 6 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 25 6 -0.01 0.00 0.00 0.07 0.01 0.01 0.01 0.00 0.00 26 6 0.01 -0.02 0.01 -0.11 -0.02 -0.02 -0.01 0.00 -0.00 27 6 0.01 -0.02 0.01 -0.09 -0.01 -0.02 -0.01 0.00 -0.00 28 6 -0.00 -0.00 -0.01 0.05 0.01 0.01 0.00 0.00 0.00 29 6 -0.00 0.02 -0.00 0.03 0.00 0.01 0.00 -0.00 0.00 30 6 -0.00 0.02 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 33 1 0.10 -0.01 -0.02 -0.01 -0.00 0.00 0.30 -0.02 0.01 34 1 -0.39 0.01 0.24 -0.07 0.00 0.04 0.70 0.00 -0.39 35 1 0.60 -0.01 -0.58 0.03 -0.00 -0.03 0.23 0.04 -0.21 36 1 -0.08 -0.01 -0.12 0.09 -0.00 0.02 -0.32 0.01 -0.05 37 1 0.02 -0.04 -0.04 0.02 0.01 0.04 0.04 0.00 0.01 38 1 -0.03 -0.02 -0.02 0.66 0.14 0.14 0.06 0.02 0.01 39 1 -0.03 -0.01 0.02 0.60 0.12 0.13 0.06 0.01 0.01 40 1 -0.00 0.02 0.02 -0.18 -0.04 -0.04 -0.02 -0.01 -0.01 41 1 0.01 0.01 -0.02 -0.19 -0.03 -0.04 -0.02 -0.00 -0.00 42 1 0.04 0.01 0.06 0.02 0.00 -0.01 -0.05 -0.01 0.02 43 1 -0.02 -0.02 0.03 0.01 -0.00 -0.01 -0.03 0.00 0.02 58 59 60 A A A Frequencies -- 856.2346 863.3783 876.1200 Red. masses -- 1.4270 1.7735 1.5203 Frc consts -- 0.6164 0.7789 0.6875 IR Inten -- 2.5473 69.6423 21.9374 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.01 -0.02 0.00 -0.13 0.05 -0.00 0.00 -0.00 6 7 0.04 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.04 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.17 0.00 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 0.00 0.00 -0.01 0.09 0.02 -0.05 0.00 0.00 0.00 14 6 -0.00 0.00 -0.01 -0.06 0.02 0.03 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.02 0.04 -0.03 -0.00 0.00 -0.00 16 6 0.04 0.00 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.00 17 6 -0.03 -0.00 0.02 0.03 -0.00 -0.02 -0.00 -0.00 -0.00 18 6 0.03 -0.00 -0.02 -0.02 -0.02 0.05 0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 20 6 -0.01 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.00 0.01 -0.15 0.04 -0.01 0.00 -0.00 -0.00 22 6 -0.01 -0.00 0.00 0.06 -0.03 0.02 -0.01 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 0.03 0.03 0.02 -0.01 0.02 24 6 -0.00 0.00 0.00 0.00 0.01 0.02 -0.06 -0.00 -0.02 25 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.10 0.02 0.02 26 6 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.02 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.11 -0.03 -0.02 30 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.09 -0.02 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 0.10 -0.01 0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 33 1 0.91 -0.07 0.03 0.14 -0.02 0.03 -0.01 0.00 -0.00 34 1 -0.23 -0.00 0.13 0.20 0.03 -0.06 -0.00 0.00 0.00 35 1 -0.14 -0.01 0.13 0.23 0.02 -0.16 0.00 -0.00 -0.00 36 1 -0.06 0.01 0.00 0.79 0.00 0.24 -0.02 0.00 -0.01 37 1 0.01 0.01 0.01 -0.10 0.05 0.02 -0.06 -0.00 0.00 38 1 0.00 0.00 0.00 -0.07 -0.00 -0.01 0.07 0.02 0.02 39 1 0.00 0.00 -0.00 -0.07 -0.01 -0.04 0.07 0.01 0.01 40 1 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.73 0.13 0.16 41 1 0.00 -0.00 0.00 0.03 -0.01 0.02 0.58 0.10 0.12 42 1 0.01 -0.00 -0.01 0.17 0.01 -0.10 0.00 0.00 0.01 43 1 -0.01 -0.00 0.00 0.09 -0.02 -0.09 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 888.1853 906.1671 907.2897 Red. masses -- 4.3153 5.2498 1.3949 Frc consts -- 2.0057 2.5398 0.6765 IR Inten -- 92.4904 19.2226 5.3499 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.04 0.03 -0.01 -0.13 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 0.05 0.04 0.05 0.01 0.01 0.02 -0.00 -0.00 -0.00 4 8 0.05 0.18 -0.02 0.02 0.08 0.01 -0.00 -0.00 0.00 5 1 0.06 0.12 -0.00 0.02 0.12 -0.03 -0.00 0.01 -0.00 6 7 0.00 -0.01 0.03 -0.00 -0.01 -0.02 0.03 -0.01 -0.00 7 7 -0.00 0.05 -0.01 0.00 0.01 -0.01 0.03 0.00 0.00 8 7 0.06 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 9 7 -0.01 0.01 -0.02 -0.01 -0.15 0.04 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.18 0.01 -0.01 12 6 -0.03 0.00 0.01 0.01 0.02 -0.01 0.02 -0.00 -0.00 13 6 -0.15 -0.15 -0.07 -0.08 -0.06 0.05 -0.00 0.00 0.01 14 6 0.05 -0.09 0.12 0.07 -0.06 -0.05 0.00 -0.00 -0.00 15 6 0.11 -0.13 0.11 0.01 -0.03 0.06 -0.00 0.00 0.00 16 6 0.03 -0.10 0.07 0.03 -0.01 0.01 0.00 0.00 -0.00 17 6 0.03 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 -0.09 0.11 -0.08 -0.04 0.02 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.12 -0.05 -0.00 0.03 -0.01 0.00 0.00 0.00 20 6 -0.03 -0.06 -0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.00 21 6 -0.13 -0.02 -0.04 0.03 0.03 -0.10 0.00 0.00 -0.00 22 6 0.05 0.02 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.00 23 6 0.03 -0.03 -0.07 -0.08 0.14 0.29 -0.00 0.00 0.01 24 6 0.01 -0.01 -0.05 -0.06 0.06 0.21 -0.00 0.00 0.01 25 6 0.01 -0.00 -0.01 -0.04 0.03 0.07 -0.00 0.00 0.00 26 6 -0.00 -0.02 0.01 -0.00 0.08 -0.04 -0.00 0.00 -0.00 27 6 -0.00 -0.03 0.03 0.02 0.11 -0.13 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 29 6 -0.01 0.04 0.00 0.04 -0.17 -0.01 0.00 -0.00 -0.00 30 6 -0.01 0.03 -0.01 0.02 -0.11 0.03 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.05 -0.05 -0.01 -0.10 -0.01 -0.02 0.97 -0.04 0.07 33 1 0.08 0.02 0.06 -0.01 0.03 -0.01 -0.12 0.01 -0.01 34 1 0.01 -0.10 -0.09 -0.12 -0.02 0.06 -0.00 0.00 0.00 35 1 -0.05 0.03 -0.19 0.10 -0.00 -0.16 0.00 0.00 0.00 36 1 0.60 -0.03 0.01 0.05 0.05 -0.26 -0.01 0.00 -0.01 37 1 -0.03 -0.06 -0.14 -0.11 0.25 0.44 -0.00 0.01 0.01 38 1 0.02 -0.02 0.00 -0.05 0.08 0.00 -0.00 0.00 0.00 39 1 0.00 0.00 0.06 -0.03 -0.00 -0.24 -0.00 -0.00 -0.01 40 1 0.03 0.04 0.04 0.02 -0.16 -0.16 0.00 -0.00 -0.00 41 1 0.02 0.03 -0.01 -0.01 -0.12 0.03 -0.00 -0.00 0.00 42 1 -0.43 -0.05 -0.17 -0.27 -0.00 0.03 0.00 0.00 0.01 43 1 0.10 0.11 -0.01 0.01 0.08 0.12 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 939.7580 945.3678 974.2700 Red. masses -- 4.2281 3.9824 1.3377 Frc consts -- 2.2000 2.0970 0.7481 IR Inten -- 198.4175 5.2352 1.3615 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.02 -0.06 0.02 0.02 -0.06 0.00 0.00 -0.01 2 9 0.03 0.02 0.05 -0.04 -0.03 -0.06 -0.00 -0.00 -0.00 3 9 -0.03 -0.03 -0.02 0.02 0.02 0.02 -0.00 -0.00 -0.00 4 8 0.03 0.07 -0.01 -0.03 -0.09 0.00 -0.00 -0.00 -0.00 5 1 0.05 -0.02 -0.09 -0.05 -0.02 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 7 7 0.00 0.06 -0.02 -0.00 -0.06 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 9 7 0.02 0.14 -0.08 0.00 0.13 -0.04 -0.00 0.01 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 12 6 -0.01 0.03 0.01 0.00 -0.04 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.16 0.02 -0.01 0.17 -0.04 -0.00 0.00 -0.00 14 6 0.02 -0.07 0.12 -0.03 0.08 -0.05 0.00 0.00 0.00 15 6 -0.09 0.09 -0.09 0.10 -0.08 0.08 0.00 0.00 0.00 16 6 -0.05 0.02 -0.08 0.05 -0.07 0.09 0.00 -0.00 0.00 17 6 -0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 -0.00 0.00 18 6 0.04 -0.07 0.06 -0.05 0.11 -0.07 -0.00 0.00 -0.00 19 6 -0.00 -0.04 0.02 0.00 0.06 -0.02 0.00 0.00 0.00 20 6 0.02 0.06 -0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 21 6 -0.01 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 23 6 -0.06 -0.17 0.24 -0.06 -0.16 0.23 -0.00 -0.01 0.02 24 6 0.03 -0.03 -0.11 0.03 -0.01 -0.07 0.01 0.00 0.00 25 6 0.01 -0.02 -0.05 0.00 -0.01 -0.03 -0.02 -0.00 -0.00 26 6 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.11 0.02 0.02 27 6 0.01 -0.06 0.06 0.02 -0.03 0.04 -0.12 -0.03 -0.03 28 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.00 0.00 29 6 -0.01 0.08 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 30 6 -0.00 0.03 -0.01 0.00 0.02 -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 0.00 -0.06 -0.03 -0.02 0.06 0.02 0.00 -0.00 -0.00 33 1 0.01 0.05 0.05 -0.01 -0.07 -0.06 -0.00 -0.00 -0.00 34 1 -0.05 0.02 -0.07 0.06 -0.07 0.08 -0.00 -0.00 0.00 35 1 0.11 -0.03 0.04 -0.09 0.08 -0.06 0.00 0.00 -0.00 36 1 -0.07 0.02 0.01 0.07 -0.01 0.09 0.01 0.00 0.00 37 1 -0.10 -0.02 0.46 -0.10 -0.02 0.43 -0.04 -0.01 0.01 38 1 0.01 -0.05 0.06 0.02 -0.03 0.06 -0.62 -0.13 -0.11 39 1 -0.11 -0.03 0.08 -0.11 -0.03 0.04 0.72 0.14 0.15 40 1 -0.05 0.07 0.05 -0.03 0.04 0.03 0.02 0.01 0.01 41 1 -0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.02 -0.00 -0.01 42 1 -0.39 0.00 -0.24 0.42 -0.01 0.23 0.00 -0.00 0.00 43 1 0.38 0.24 0.12 -0.39 -0.26 -0.16 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 976.8843 1003.2914 1006.6095 Red. masses -- 6.7821 1.3321 3.0097 Frc consts -- 3.8133 0.7900 1.7968 IR Inten -- 11.4510 0.5641 56.3278 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 0.02 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 5 1 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.08 0.50 0.01 6 7 -0.01 0.36 0.30 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.01 -0.16 -0.19 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 -0.01 -0.14 0.02 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 0.14 -0.30 -0.00 0.00 0.00 -0.00 0.01 0.00 12 6 -0.01 -0.14 0.16 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.17 0.13 -0.07 14 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.22 -0.08 0.18 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.04 0.02 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 18 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.06 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 21 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.00 -0.03 22 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 23 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 24 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.10 0.02 0.02 -0.01 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.12 -0.03 -0.02 0.01 0.00 0.00 31 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 0.09 -0.11 -0.45 -0.00 0.00 0.00 -0.03 0.10 0.06 33 1 -0.05 -0.41 -0.34 -0.00 -0.00 -0.00 0.01 -0.04 -0.05 34 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.09 0.02 -0.13 35 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.06 -0.04 0.02 36 1 -0.04 -0.00 -0.05 0.00 -0.00 -0.01 0.12 0.01 -0.18 37 1 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.00 38 1 0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 39 1 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 40 1 -0.00 -0.00 -0.00 -0.61 -0.11 -0.13 0.02 0.01 0.01 41 1 0.00 -0.00 -0.00 0.73 0.11 0.14 -0.03 -0.01 -0.01 42 1 -0.03 -0.01 -0.02 0.01 -0.00 0.01 0.17 -0.06 0.37 43 1 -0.01 0.01 0.12 -0.01 -0.01 -0.01 -0.34 -0.27 -0.34 70 71 72 A A A Frequencies -- 1036.2229 1039.7094 1044.5598 Red. masses -- 3.3369 2.9163 3.2197 Frc consts -- 2.1111 1.8574 2.0698 IR Inten -- 304.1156 3.1825 28.0336 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 5 1 -0.00 0.04 0.16 0.00 -0.01 0.02 -0.09 0.45 0.04 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.09 -0.03 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.04 0.01 9 7 -0.00 0.03 0.01 -0.00 -0.03 0.02 -0.01 0.07 0.04 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 12 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 13 6 -0.00 0.01 0.01 0.01 0.00 0.00 -0.11 -0.08 0.06 14 6 0.00 0.01 -0.09 -0.01 -0.01 -0.02 0.24 0.15 -0.18 15 6 0.07 -0.16 0.08 0.01 -0.02 0.01 -0.03 0.03 0.02 16 6 -0.07 0.23 -0.08 -0.00 0.02 -0.01 0.01 -0.04 -0.01 17 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 18 6 0.04 -0.21 0.04 0.00 -0.02 0.00 -0.02 0.03 0.00 19 6 -0.02 0.11 -0.04 -0.00 0.01 -0.00 -0.00 -0.03 0.00 20 6 -0.04 -0.10 -0.02 -0.00 -0.01 -0.00 0.02 0.02 0.00 21 6 -0.02 0.03 0.03 0.00 -0.00 0.00 -0.06 0.05 0.02 22 6 0.00 -0.04 -0.00 -0.00 0.01 0.01 0.01 -0.08 0.01 23 6 -0.00 -0.03 0.02 -0.00 0.04 0.00 0.01 -0.03 -0.02 24 6 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 0.00 0.01 26 6 0.00 -0.02 0.01 -0.02 0.19 -0.05 -0.00 0.01 -0.01 27 6 -0.00 0.02 -0.01 0.01 -0.18 0.10 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 -0.03 0.20 -0.05 0.00 0.00 -0.01 30 6 -0.00 0.02 -0.01 0.02 -0.17 0.10 -0.00 -0.01 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.08 33 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.03 -0.03 34 1 -0.13 0.25 -0.46 -0.01 0.02 -0.04 -0.06 -0.04 0.07 35 1 -0.12 -0.62 -0.12 -0.01 -0.06 -0.01 0.12 0.12 -0.06 36 1 0.08 0.01 0.17 0.01 0.00 -0.02 0.14 -0.00 0.54 37 1 -0.01 -0.03 0.02 -0.01 0.08 0.05 0.02 -0.10 -0.11 38 1 -0.01 -0.03 0.05 0.02 0.24 -0.39 0.01 0.02 -0.05 39 1 -0.01 0.05 0.01 0.11 -0.42 -0.08 0.00 -0.02 -0.01 40 1 -0.01 -0.03 0.03 0.05 0.26 -0.36 0.00 0.01 -0.03 41 1 -0.00 0.05 0.02 0.07 -0.44 -0.10 0.01 -0.02 0.00 42 1 -0.02 0.01 0.03 0.00 0.00 0.01 -0.22 -0.02 -0.07 43 1 -0.07 -0.03 0.03 -0.00 -0.00 0.00 -0.14 0.13 0.31 73 74 75 A A A Frequencies -- 1052.3000 1102.4484 1155.0518 Red. masses -- 4.2629 2.0420 1.3707 Frc consts -- 2.7812 1.4623 1.0774 IR Inten -- 41.1113 18.1434 9.3406 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -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 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.01 0.02 -0.01 -0.01 0.07 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.02 0.36 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.06 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 9 7 0.00 -0.03 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.09 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.00 14 6 -0.03 -0.02 0.09 0.02 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.03 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.04 -0.01 -0.02 0.05 0.06 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.10 -0.04 0.00 -0.01 -0.01 24 6 0.00 -0.01 0.00 0.02 -0.06 -0.08 -0.01 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.13 -0.00 -0.04 0.05 26 6 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.44 -0.18 0.00 -0.01 -0.01 -0.00 0.00 0.00 33 1 -0.04 -0.46 -0.33 0.00 0.02 0.01 -0.00 -0.00 -0.00 34 1 0.01 0.01 -0.04 -0.00 0.00 0.01 -0.00 0.00 -0.01 35 1 -0.03 -0.03 0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 36 1 -0.04 -0.01 -0.24 0.01 -0.02 0.02 -0.00 0.00 0.02 37 1 -0.01 0.04 0.04 -0.15 0.59 0.58 -0.00 -0.02 -0.03 38 1 -0.00 -0.00 0.01 -0.06 -0.08 0.31 -0.07 0.02 0.38 39 1 0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.13 -0.31 -0.35 40 1 0.00 0.00 0.01 -0.06 0.04 0.22 -0.10 -0.02 0.48 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.14 -0.41 -0.39 42 1 0.19 0.01 0.16 -0.02 -0.00 -0.03 0.00 -0.00 0.00 43 1 -0.20 -0.05 0.10 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1174.8361 1183.7824 1206.9011 Red. masses -- 1.7069 1.8802 1.7018 Frc consts -- 1.3881 1.5524 1.4605 IR Inten -- 26.6672 17.0815 76.6562 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 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 4 8 0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 5 1 0.03 -0.10 -0.02 0.01 -0.03 -0.00 -0.00 0.02 -0.01 6 7 0.00 0.01 0.02 -0.00 -0.10 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.03 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 8 7 0.00 0.10 -0.03 0.00 -0.00 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 0.04 0.01 0.17 -0.07 0.00 -0.00 0.00 12 6 -0.00 -0.08 -0.03 -0.01 -0.14 0.06 0.00 0.01 -0.00 13 6 0.02 0.02 0.01 0.00 0.01 0.05 0.00 -0.00 -0.00 14 6 0.01 -0.11 -0.11 0.01 -0.01 -0.02 -0.00 0.01 0.00 15 6 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.04 0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 0.01 17 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.05 -0.07 -0.07 18 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.04 0.03 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.05 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.04 -0.11 21 6 -0.01 0.06 0.03 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.01 0.05 0.01 0.64 0.17 -0.00 -0.02 -0.01 33 1 -0.01 -0.25 -0.33 -0.02 0.15 0.64 0.00 0.01 0.00 34 1 0.09 -0.01 0.18 0.01 -0.00 0.03 0.14 0.02 0.23 35 1 0.03 0.09 0.02 0.02 0.04 0.01 0.33 0.77 0.36 36 1 -0.02 0.04 0.29 -0.01 0.00 0.05 0.04 0.02 -0.16 37 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 38 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.04 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.02 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 41 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 42 1 -0.39 0.05 0.51 -0.11 0.02 0.18 0.02 0.00 -0.06 43 1 0.30 -0.06 -0.34 0.02 0.01 0.04 -0.06 -0.02 0.03 79 80 81 A A A Frequencies -- 1214.4788 1216.8987 1243.0272 Red. masses -- 1.4568 1.2543 1.5595 Frc consts -- 1.2660 1.0944 1.4197 IR Inten -- 23.0900 1.3929 2.5639 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 5 1 -0.02 0.15 -0.07 -0.00 0.02 -0.01 0.01 -0.01 0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.09 -0.06 7 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.08 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.07 9 7 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.02 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.04 14 6 0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.07 -0.03 15 6 -0.07 -0.02 -0.08 -0.01 -0.01 -0.01 0.00 -0.00 0.00 16 6 0.01 0.05 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 17 6 -0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 -0.00 0.00 18 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.04 0.04 0.03 0.00 0.01 0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.11 0.02 -0.00 -0.02 -0.00 0.01 0.02 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.03 0.02 22 6 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 24 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 0.00 25 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.04 26 6 -0.00 -0.00 0.01 0.00 0.03 -0.04 0.01 -0.01 -0.01 27 6 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.02 28 6 -0.00 0.01 0.02 0.03 -0.04 -0.10 -0.01 0.01 0.03 29 6 -0.00 0.01 -0.00 -0.00 -0.02 0.03 -0.01 0.01 0.02 30 6 -0.00 0.01 -0.00 0.01 -0.05 0.01 0.01 -0.00 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 32 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.59 -0.33 33 1 -0.00 0.04 0.05 -0.00 0.01 0.01 -0.01 0.29 0.60 34 1 0.43 0.03 0.74 0.07 0.01 0.12 -0.02 -0.01 -0.02 35 1 -0.18 -0.31 -0.14 -0.01 -0.01 -0.01 0.02 0.04 0.01 36 1 0.02 0.02 -0.10 0.00 -0.00 0.00 0.01 0.03 0.00 37 1 0.01 -0.03 -0.04 -0.01 0.05 0.07 0.04 -0.10 -0.13 38 1 -0.01 -0.01 0.07 0.05 0.08 -0.38 0.01 -0.01 -0.03 39 1 0.03 -0.08 -0.05 -0.17 0.48 0.35 -0.01 0.01 0.03 40 1 0.01 0.02 -0.07 -0.09 -0.11 0.52 -0.01 0.01 0.06 41 1 -0.01 0.05 0.03 0.09 -0.30 -0.18 0.01 -0.03 -0.04 42 1 0.06 -0.01 -0.06 0.01 -0.00 -0.01 0.03 0.02 0.10 43 1 -0.04 0.00 0.05 -0.01 -0.00 0.01 -0.08 -0.03 0.04 82 83 84 A A A Frequencies -- 1246.0534 1252.9673 1274.9924 Red. masses -- 2.9624 1.8670 3.5026 Frc consts -- 2.7100 1.7270 3.3548 IR Inten -- 23.8317 11.1877 45.8754 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.01 5 1 -0.00 0.03 -0.00 0.00 -0.06 -0.01 -0.01 -0.12 -0.02 6 7 -0.00 -0.03 0.02 0.00 0.03 -0.01 0.00 0.04 0.00 7 7 0.00 0.00 -0.03 -0.00 -0.01 0.03 -0.00 -0.04 0.04 8 7 -0.00 0.01 0.02 0.01 0.01 -0.03 0.02 0.08 -0.07 9 7 -0.00 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.11 -0.06 10 7 0.03 -0.04 -0.10 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.02 12 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.07 -0.03 13 6 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.05 0.03 14 6 0.00 0.01 -0.01 0.01 0.04 0.03 0.02 0.24 0.07 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.06 -0.02 21 6 -0.00 -0.01 0.01 -0.00 -0.04 -0.01 -0.01 -0.15 0.00 22 6 -0.01 0.02 0.02 0.01 0.06 -0.04 0.00 0.23 0.00 23 6 -0.01 0.03 0.05 0.02 -0.08 -0.09 -0.02 0.01 0.08 24 6 -0.00 0.02 -0.00 0.01 -0.04 -0.04 -0.00 0.09 0.00 25 6 0.01 -0.01 -0.06 -0.04 0.07 0.16 0.01 0.03 -0.07 26 6 0.04 -0.09 -0.08 0.00 -0.01 -0.00 -0.00 -0.01 0.02 27 6 -0.02 0.03 0.09 0.00 0.02 -0.03 0.00 -0.02 0.01 28 6 -0.08 0.11 0.28 -0.02 0.02 0.06 0.01 0.01 -0.03 29 6 -0.02 0.03 0.08 0.01 -0.05 -0.01 -0.00 0.01 0.01 30 6 0.02 0.01 -0.11 -0.01 0.02 0.02 0.01 -0.03 -0.00 31 6 0.01 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 32 1 -0.00 0.19 0.11 -0.00 -0.16 -0.08 -0.01 -0.14 -0.04 33 1 0.00 -0.09 -0.19 0.00 0.06 0.14 0.01 -0.01 0.09 34 1 -0.00 0.00 -0.00 0.05 0.00 0.08 0.05 0.01 0.06 35 1 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.07 -0.01 36 1 0.01 0.00 -0.05 -0.07 -0.07 0.26 -0.08 -0.18 0.21 37 1 0.06 -0.15 -0.18 -0.14 0.40 0.55 0.08 -0.33 -0.35 38 1 0.11 -0.04 -0.53 0.04 0.03 -0.30 -0.04 -0.04 0.25 39 1 -0.02 0.02 0.10 0.04 -0.06 -0.10 -0.01 0.01 0.03 40 1 -0.01 0.05 0.02 0.07 -0.00 -0.30 -0.02 -0.00 0.07 41 1 0.15 -0.39 -0.43 0.06 -0.21 -0.15 0.01 -0.04 -0.01 42 1 0.01 -0.01 -0.04 -0.08 0.01 0.08 -0.37 0.02 0.22 43 1 -0.01 0.01 0.01 0.08 0.00 -0.06 0.32 0.06 -0.18 85 86 87 A A A Frequencies -- 1280.2742 1302.8996 1319.3615 Red. masses -- 2.8398 4.0514 1.8933 Frc consts -- 2.7425 4.0521 1.9417 IR Inten -- 36.4851 157.3824 19.6230 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.04 0.04 0.05 -0.05 -0.05 -0.07 -0.02 -0.02 -0.02 3 9 -0.03 -0.03 -0.03 0.04 0.03 0.03 0.02 0.02 0.02 4 8 0.01 0.04 0.00 0.05 0.01 0.01 -0.05 0.03 -0.00 5 1 -0.00 0.09 -0.01 -0.07 0.68 0.04 0.07 -0.59 -0.05 6 7 -0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 7 7 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.02 -0.00 8 7 -0.01 -0.05 0.05 -0.01 -0.03 0.01 -0.01 -0.05 0.05 9 7 0.01 -0.07 -0.04 0.02 -0.09 -0.05 -0.00 0.02 0.01 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 12 6 0.00 0.05 0.02 0.00 0.02 0.01 0.00 0.03 0.01 13 6 0.01 0.04 -0.02 0.04 0.01 -0.01 0.00 0.03 -0.03 14 6 -0.01 -0.15 -0.05 -0.05 -0.14 -0.09 0.10 -0.04 0.05 15 6 0.04 -0.04 0.05 -0.08 -0.01 -0.09 -0.04 -0.01 -0.05 16 6 -0.02 -0.03 -0.03 0.06 0.03 0.08 0.02 0.02 0.02 17 6 -0.07 -0.09 -0.09 0.10 0.15 0.12 0.03 0.06 0.04 18 6 -0.05 -0.03 -0.06 0.06 0.00 0.07 0.04 0.01 0.04 19 6 -0.00 0.08 -0.01 -0.01 -0.11 0.00 -0.01 -0.04 -0.01 20 6 0.11 0.07 0.11 -0.12 0.01 -0.14 -0.07 -0.03 -0.08 21 6 -0.02 -0.03 0.05 -0.04 -0.01 0.12 0.00 -0.02 -0.05 22 6 0.01 0.16 -0.02 -0.02 0.10 0.06 0.02 0.05 -0.06 23 6 -0.01 -0.01 0.03 0.00 -0.08 -0.00 -0.00 0.04 0.02 24 6 0.00 0.05 -0.02 0.02 0.12 -0.08 -0.01 -0.04 0.04 25 6 -0.01 0.04 -0.01 -0.03 0.11 0.01 0.01 -0.06 -0.01 26 6 -0.00 -0.01 0.02 -0.00 -0.02 0.03 0.00 0.01 -0.01 27 6 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 28 6 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.01 0.00 29 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.00 0.02 -0.01 30 6 0.00 -0.01 0.01 -0.00 -0.02 0.02 0.00 0.00 -0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.09 0.04 0.00 0.05 0.02 0.00 -0.04 -0.06 33 1 -0.00 0.00 -0.07 -0.01 0.01 -0.02 -0.00 0.03 -0.00 34 1 0.07 -0.04 0.13 -0.04 0.04 -0.04 0.04 0.03 0.05 35 1 0.03 0.22 0.04 0.03 -0.08 0.06 0.02 -0.06 0.02 36 1 -0.16 -0.11 0.71 0.00 -0.01 0.14 -0.16 -0.10 0.63 37 1 0.03 -0.14 -0.13 0.00 -0.09 -0.01 0.01 -0.01 -0.05 38 1 -0.02 -0.02 0.14 -0.04 -0.05 0.25 0.02 0.02 -0.13 39 1 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.02 -0.05 -0.03 40 1 0.01 -0.01 -0.03 0.04 -0.01 -0.18 -0.03 -0.01 0.13 41 1 0.01 -0.06 -0.02 0.07 -0.26 -0.16 -0.04 0.15 0.10 42 1 0.26 -0.02 -0.15 0.05 0.01 -0.07 0.02 0.01 0.02 43 1 -0.19 -0.03 0.09 -0.11 -0.06 0.06 -0.19 -0.07 0.04 88 89 90 A A A Frequencies -- 1332.2371 1335.1681 1346.3885 Red. masses -- 2.1509 1.4584 2.3961 Frc consts -- 2.2492 1.5318 2.5591 IR Inten -- 13.1738 32.8462 15.8375 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.03 0.02 0.00 0.03 -0.02 -0.00 -0.03 0.02 0.01 5 1 0.04 -0.34 -0.02 -0.05 0.45 0.02 0.05 -0.46 -0.02 6 7 0.01 0.13 -0.01 0.00 0.04 -0.00 -0.00 -0.06 0.01 7 7 0.01 -0.01 -0.12 0.00 -0.01 -0.03 -0.00 0.00 0.05 8 7 -0.00 0.00 -0.10 0.01 0.02 -0.04 -0.01 0.00 0.03 9 7 0.01 -0.01 -0.02 0.01 0.01 -0.04 0.02 -0.04 -0.08 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.02 -0.15 0.15 -0.00 -0.04 0.04 0.01 0.05 -0.05 12 6 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.01 13 6 0.04 0.00 0.00 0.01 -0.01 0.02 0.02 0.01 -0.04 14 6 0.06 -0.02 0.01 -0.07 -0.01 0.01 0.09 0.01 -0.06 15 6 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.04 0.01 16 6 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.03 17 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 18 6 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 21 6 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.03 0.01 0.08 22 6 -0.01 -0.00 0.03 0.00 0.04 -0.01 -0.04 0.01 0.13 23 6 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.03 -0.01 24 6 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.02 0.03 -0.06 25 6 -0.01 0.03 0.00 0.01 -0.08 0.04 -0.02 0.07 0.03 26 6 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.03 0.09 27 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.03 -0.01 28 6 0.00 -0.01 -0.00 -0.01 0.07 -0.02 -0.01 0.15 -0.07 29 6 -0.00 -0.01 0.01 0.01 0.00 -0.03 0.00 -0.04 0.02 30 6 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.06 -0.02 31 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 32 1 -0.01 0.33 0.44 -0.00 0.08 0.12 0.01 -0.11 -0.15 33 1 -0.00 0.06 0.15 -0.00 0.01 0.05 0.00 -0.03 -0.11 34 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 35 1 -0.00 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.04 -0.04 36 1 0.02 0.02 -0.07 -0.03 -0.03 0.14 0.11 0.07 -0.39 37 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 38 1 -0.01 -0.01 0.07 0.08 0.07 -0.45 0.05 0.02 -0.29 39 1 -0.01 0.04 0.02 0.11 -0.30 -0.23 0.11 -0.31 -0.23 40 1 0.02 0.01 -0.08 -0.07 -0.07 0.39 -0.04 -0.09 0.28 41 1 0.02 -0.07 -0.05 -0.10 0.33 0.24 -0.05 0.11 0.12 42 1 -0.11 0.03 0.08 -0.01 0.00 -0.03 -0.12 0.02 0.09 43 1 -0.43 0.03 0.47 0.03 0.01 0.03 -0.20 -0.02 0.13 91 92 93 A A A Frequencies -- 1361.4940 1369.3631 1374.7098 Red. masses -- 2.1774 6.8989 3.9266 Frc consts -- 2.3781 7.6220 4.3721 IR Inten -- 62.8388 3.1947 2.5753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 4 8 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.03 0.02 0.01 5 1 0.02 -0.18 0.00 0.00 -0.07 -0.03 0.04 -0.35 -0.03 6 7 0.01 0.06 -0.05 -0.00 -0.03 0.04 0.00 0.03 -0.04 7 7 0.01 0.04 -0.08 -0.00 -0.03 0.05 0.01 0.03 -0.04 8 7 0.01 -0.08 0.05 0.00 0.07 -0.06 0.00 -0.05 0.05 9 7 -0.02 -0.01 0.08 -0.05 0.01 0.18 0.04 -0.03 -0.13 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.06 0.05 0.00 0.03 -0.02 -0.00 -0.03 0.01 12 6 -0.00 -0.01 0.05 0.00 -0.01 -0.04 -0.00 -0.00 0.04 13 6 -0.11 0.03 0.06 0.03 -0.02 -0.02 -0.08 0.02 0.03 14 6 0.02 -0.00 -0.02 -0.01 0.06 0.08 0.07 0.04 -0.10 15 6 -0.01 0.02 -0.00 0.01 -0.24 0.04 0.01 -0.13 0.03 16 6 -0.00 0.01 -0.01 0.05 -0.10 0.08 0.02 -0.05 0.03 17 6 0.01 -0.02 0.02 -0.11 0.30 -0.16 -0.06 0.15 -0.08 18 6 0.00 0.01 0.00 -0.00 -0.17 -0.00 0.01 -0.07 0.01 19 6 -0.01 -0.00 -0.01 0.07 -0.04 0.09 0.03 -0.04 0.04 20 6 -0.00 -0.03 -0.00 -0.01 0.30 -0.06 -0.01 0.16 -0.04 21 6 0.00 0.01 -0.01 0.02 -0.00 -0.08 -0.03 -0.01 0.09 22 6 0.01 -0.03 -0.05 0.04 -0.07 -0.14 -0.03 0.05 0.12 23 6 0.00 -0.03 -0.02 0.01 -0.04 -0.03 -0.01 0.02 0.02 24 6 0.01 0.07 -0.02 0.00 0.08 -0.01 0.01 -0.02 -0.03 25 6 -0.01 0.08 -0.04 -0.00 0.13 -0.09 0.00 -0.13 0.09 26 6 -0.00 -0.03 0.04 -0.00 -0.04 0.05 0.00 0.03 -0.05 27 6 0.01 -0.05 -0.00 0.02 -0.09 -0.00 -0.02 0.09 0.02 28 6 -0.01 0.11 -0.04 -0.02 0.16 -0.05 0.02 -0.14 0.05 29 6 -0.00 -0.03 0.04 -0.01 -0.03 0.07 0.01 0.03 -0.09 30 6 0.01 -0.06 -0.02 0.02 -0.09 -0.04 -0.02 0.08 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.14 0.16 0.00 -0.06 -0.07 -0.00 0.07 0.06 33 1 0.00 0.05 0.16 0.00 -0.04 -0.09 0.00 0.01 0.07 34 1 -0.01 0.01 -0.01 0.25 -0.12 0.37 0.14 -0.06 0.22 35 1 0.00 0.01 -0.00 0.01 -0.13 0.02 0.02 -0.11 -0.02 36 1 -0.01 0.00 -0.00 0.02 -0.02 0.00 0.10 0.03 -0.32 37 1 -0.01 0.02 0.06 -0.03 0.07 0.12 0.03 -0.07 -0.09 38 1 0.00 -0.03 0.00 -0.01 -0.06 0.10 0.02 0.05 -0.14 39 1 0.03 -0.11 -0.04 0.01 -0.09 0.00 0.02 0.00 -0.06 40 1 -0.02 -0.05 0.14 -0.02 -0.05 0.15 0.01 0.03 -0.06 41 1 -0.01 0.00 0.03 0.00 -0.02 0.02 -0.01 0.04 0.01 42 1 0.39 -0.08 -0.13 -0.13 0.02 0.02 0.21 -0.06 -0.03 43 1 0.54 0.02 -0.53 -0.22 0.05 0.29 0.39 0.02 -0.39 94 95 96 A A A Frequencies -- 1392.4520 1396.9863 1431.5512 Red. masses -- 4.1687 2.8212 4.3614 Frc consts -- 4.7622 3.2440 5.2661 IR Inten -- 99.8745 31.4464 51.2998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 0.04 3 9 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.02 4 8 -0.02 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 5 1 0.03 -0.24 -0.00 0.02 -0.14 -0.02 -0.01 0.14 -0.01 6 7 -0.01 -0.04 0.09 -0.01 -0.03 0.08 -0.00 -0.01 0.02 7 7 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.00 -0.00 -0.00 8 7 0.02 0.09 -0.15 0.03 0.10 -0.15 0.00 -0.00 -0.02 9 7 -0.04 -0.08 0.15 0.03 0.05 -0.10 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.06 0.00 -0.02 -0.05 0.00 0.01 -0.01 13 6 -0.06 -0.01 0.09 -0.10 -0.01 0.13 0.00 0.02 0.02 14 6 0.05 -0.04 -0.01 0.03 -0.04 -0.03 -0.05 -0.05 -0.03 15 6 -0.01 0.04 -0.01 -0.02 -0.03 -0.02 0.17 0.11 0.19 16 6 -0.01 0.01 -0.02 0.01 0.02 0.01 -0.11 -0.11 -0.15 17 6 0.02 -0.03 0.03 0.01 0.01 0.02 -0.09 -0.02 -0.11 18 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.14 0.20 0.18 19 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.07 -0.14 -0.08 20 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.08 0.04 -0.11 21 6 -0.02 -0.01 0.04 0.00 0.01 -0.00 -0.00 0.00 0.01 22 6 0.03 -0.01 -0.10 -0.02 0.01 0.06 0.01 0.01 -0.03 23 6 0.00 -0.10 0.00 -0.00 0.06 0.00 -0.00 0.01 0.00 24 6 0.02 0.25 -0.12 -0.01 -0.15 0.06 -0.00 -0.02 0.01 25 6 0.00 -0.10 0.05 -0.00 0.05 -0.02 0.00 0.00 -0.00 26 6 0.02 -0.00 -0.08 -0.01 0.01 0.05 -0.00 0.00 0.01 27 6 -0.04 0.10 0.08 0.02 -0.05 -0.05 0.00 -0.01 -0.01 28 6 0.01 -0.07 0.03 -0.00 0.03 -0.01 -0.00 0.00 0.00 29 6 0.03 0.01 -0.13 -0.02 -0.01 0.07 -0.00 0.00 0.02 30 6 -0.02 0.05 0.06 0.01 -0.02 -0.03 0.00 -0.01 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 33 1 0.00 -0.06 -0.19 0.00 -0.07 -0.16 -0.00 0.01 -0.01 34 1 -0.01 0.01 -0.00 0.00 0.02 0.01 0.20 -0.15 0.31 35 1 -0.01 0.00 0.00 0.03 0.05 0.02 -0.08 -0.63 -0.24 36 1 0.02 0.00 -0.10 -0.04 -0.01 0.12 -0.02 -0.01 0.09 37 1 -0.01 -0.07 0.06 0.01 0.03 -0.05 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.07 -0.00 0.01 0.01 0.00 0.01 -0.01 39 1 0.08 -0.22 -0.16 -0.05 0.13 0.09 -0.01 0.03 0.02 40 1 -0.05 -0.05 0.27 0.03 0.04 -0.17 0.00 0.01 -0.03 41 1 -0.02 0.04 0.05 0.01 -0.01 -0.02 -0.00 0.02 0.01 42 1 0.45 -0.07 -0.38 0.62 -0.10 -0.51 0.02 0.04 -0.16 43 1 -0.06 0.13 0.25 0.16 0.16 0.09 -0.06 -0.11 -0.06 97 98 99 A A A Frequencies -- 1438.4815 1466.4096 1472.2454 Red. masses -- 4.9654 3.3419 1.3126 Frc consts -- 6.0535 4.2340 1.6763 IR Inten -- 8.1906 7.9146 32.9613 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 6 7 0.02 0.08 -0.22 0.00 -0.00 -0.00 0.00 0.01 -0.03 7 7 -0.01 0.10 0.20 -0.00 0.00 0.00 0.00 -0.02 -0.01 8 7 0.01 0.14 0.02 -0.00 -0.01 0.00 -0.02 0.05 0.06 9 7 -0.00 0.00 0.01 -0.02 -0.04 0.07 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.21 -0.24 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.03 -0.12 0.30 -0.00 0.00 0.00 -0.00 -0.04 -0.00 13 6 0.01 -0.04 -0.02 0.00 -0.00 -0.01 -0.03 -0.04 -0.10 14 6 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.02 17 6 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.02 18 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.02 19 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 0.02 0.10 -0.09 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.10 0.06 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.05 0.07 0.19 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.04 -0.03 -0.18 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.01 -0.12 0.04 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.05 0.08 0.15 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.05 -0.05 -0.18 -0.00 0.00 0.01 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 0.02 0.38 0.05 0.00 0.00 -0.00 0.00 -0.05 -0.03 33 1 -0.01 -0.46 -0.24 0.00 -0.00 -0.01 -0.01 -0.02 0.06 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.07 35 1 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.01 0.01 36 1 -0.01 -0.01 0.02 0.03 -0.00 -0.10 0.00 -0.00 0.01 37 1 -0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 0.06 0.19 -0.45 -0.00 -0.01 0.01 39 1 0.00 -0.00 -0.00 -0.09 0.36 0.09 0.00 -0.01 -0.01 40 1 -0.00 -0.00 0.00 0.05 0.19 -0.38 -0.00 -0.01 0.01 41 1 -0.00 -0.00 0.00 -0.10 0.39 0.14 0.00 -0.01 -0.01 42 1 0.03 0.04 -0.43 0.00 -0.02 0.07 0.41 -0.27 0.46 43 1 -0.21 -0.10 0.10 -0.00 0.04 0.04 0.20 0.57 0.38 100 101 102 A A A Frequencies -- 1498.1388 1499.7983 1506.1320 Red. masses -- 3.3224 4.1458 4.0538 Frc consts -- 4.3935 5.4945 5.4180 IR Inten -- 85.2571 268.8937 209.3227 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.04 0.05 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.02 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 5 1 0.00 -0.03 -0.01 0.01 -0.03 0.02 0.00 -0.00 0.05 6 7 0.01 0.03 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 7 7 0.01 -0.09 -0.11 0.00 -0.03 -0.04 -0.00 0.00 0.01 8 7 -0.02 0.22 0.20 -0.01 0.08 0.07 -0.00 -0.00 -0.01 9 7 -0.01 -0.01 0.04 0.04 0.01 -0.13 -0.00 -0.01 0.02 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.09 0.09 -0.00 0.03 0.03 0.00 -0.01 -0.01 12 6 -0.00 -0.18 -0.07 -0.00 -0.06 -0.02 -0.00 0.00 0.01 13 6 0.01 -0.05 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 14 6 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 15 6 -0.00 0.01 -0.00 0.00 0.04 0.00 -0.02 0.11 -0.03 16 6 0.00 -0.00 0.00 0.01 -0.02 0.02 0.13 -0.03 0.18 17 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 -0.15 -0.13 -0.20 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.04 0.05 -0.05 19 6 0.00 0.00 0.01 0.03 -0.00 0.04 0.16 -0.01 0.20 20 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.13 -0.05 -0.15 21 6 0.01 0.01 -0.02 -0.00 0.02 -0.00 0.01 0.01 -0.02 22 6 -0.01 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.00 0.02 23 6 -0.01 0.05 0.04 0.04 -0.20 -0.13 -0.01 0.02 0.02 24 6 0.03 -0.03 -0.09 -0.08 0.19 0.27 0.01 -0.01 -0.05 25 6 -0.00 0.01 0.01 0.01 -0.04 -0.03 -0.00 0.00 0.00 26 6 -0.01 -0.01 0.03 0.01 0.04 -0.08 -0.00 -0.01 0.02 27 6 -0.00 0.02 -0.00 0.02 -0.07 -0.01 -0.00 0.01 -0.00 28 6 0.01 -0.01 -0.03 -0.02 0.00 0.10 0.00 -0.01 -0.02 29 6 0.00 -0.02 0.01 -0.01 0.08 -0.04 -0.00 -0.01 0.01 30 6 -0.01 0.03 0.02 0.04 -0.11 -0.08 -0.00 0.02 0.01 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 32 1 -0.01 -0.28 -0.10 -0.00 -0.10 -0.04 -0.00 0.01 -0.00 33 1 -0.03 -0.01 0.30 -0.01 -0.01 0.10 0.00 -0.01 -0.02 34 1 -0.01 -0.00 -0.01 -0.05 -0.02 -0.07 -0.35 -0.02 -0.56 35 1 -0.00 0.00 -0.00 -0.03 -0.02 -0.02 -0.17 -0.24 -0.18 36 1 -0.02 0.01 0.05 -0.01 0.01 0.04 -0.03 -0.01 0.14 37 1 0.03 -0.06 -0.12 -0.10 0.16 0.39 0.02 -0.04 -0.06 38 1 0.02 0.01 -0.09 -0.06 0.00 0.23 0.01 0.01 -0.06 39 1 0.03 -0.07 -0.07 -0.10 0.26 0.24 0.02 -0.04 -0.04 40 1 0.02 -0.00 -0.10 -0.07 0.04 0.30 0.01 -0.00 -0.06 41 1 0.03 -0.08 -0.06 -0.10 0.31 0.24 0.01 -0.04 -0.04 42 1 -0.01 0.08 -0.68 0.07 -0.00 -0.20 0.20 -0.10 0.15 43 1 -0.18 -0.25 -0.06 -0.05 -0.03 0.02 0.09 0.20 0.12 103 104 105 A A A Frequencies -- 1557.9569 1573.9651 1576.6184 Red. masses -- 5.5037 4.7999 5.9513 Frc consts -- 7.8707 7.0061 8.7159 IR Inten -- 81.5742 117.1238 278.0120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.03 0.02 6 7 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.02 7 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.01 8 7 -0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 9 7 -0.01 0.06 0.02 -0.01 -0.00 0.04 0.01 0.04 -0.03 10 7 0.00 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 11 6 -0.00 0.03 0.03 0.00 -0.02 -0.02 -0.00 0.02 0.01 12 6 -0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.02 13 6 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 14 6 0.05 0.00 -0.07 -0.01 -0.02 -0.02 0.02 -0.04 -0.07 15 6 -0.05 -0.10 -0.06 0.05 0.21 0.05 0.05 0.25 0.05 16 6 0.02 0.07 0.02 -0.01 -0.11 -0.01 -0.02 -0.12 -0.01 17 6 0.01 -0.15 0.02 -0.02 0.20 -0.04 -0.02 0.21 -0.05 18 6 0.00 0.10 0.00 -0.02 -0.16 -0.03 -0.03 -0.17 -0.05 19 6 0.03 -0.04 0.04 0.00 0.06 -0.00 0.02 0.06 0.02 20 6 -0.01 0.10 -0.03 -0.01 -0.17 0.02 -0.01 -0.19 0.02 21 6 -0.11 -0.11 0.33 -0.00 0.00 -0.00 -0.07 -0.06 0.21 22 6 0.10 0.09 -0.32 -0.00 0.00 0.01 0.06 0.06 -0.21 23 6 -0.01 0.06 0.03 -0.01 0.08 0.05 0.00 -0.02 -0.01 24 6 -0.01 -0.15 0.03 0.05 -0.10 -0.17 -0.05 -0.02 0.18 25 6 -0.02 0.03 0.08 -0.05 0.09 0.18 0.05 -0.09 -0.14 26 6 0.01 0.04 -0.09 0.01 0.05 -0.09 -0.00 -0.03 0.04 27 6 0.02 -0.09 -0.01 0.03 -0.11 -0.05 -0.03 0.07 0.06 28 6 -0.03 0.07 0.06 -0.04 0.04 0.14 0.03 0.00 -0.14 29 6 0.01 0.01 -0.05 0.02 0.05 -0.14 -0.02 -0.06 0.14 30 6 0.01 -0.05 -0.01 0.02 -0.11 -0.02 -0.02 0.11 0.02 31 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.08 -0.03 0.00 0.03 0.01 0.00 -0.04 -0.02 33 1 -0.00 -0.03 -0.01 -0.00 0.02 0.02 -0.00 -0.03 -0.02 34 1 -0.05 0.08 -0.10 0.00 -0.12 0.04 -0.01 -0.13 0.03 35 1 -0.05 -0.06 -0.09 0.04 0.09 0.12 0.02 0.11 0.13 36 1 0.16 -0.03 -0.51 -0.02 0.00 0.04 0.08 -0.01 -0.26 37 1 0.01 0.03 -0.02 0.04 -0.08 -0.18 -0.03 0.08 0.14 38 1 -0.05 -0.02 0.31 -0.07 -0.01 0.39 0.05 0.00 -0.26 39 1 -0.07 0.15 0.18 -0.10 0.26 0.24 0.08 -0.22 -0.17 40 1 -0.04 -0.03 0.21 -0.08 -0.03 0.39 0.07 0.01 -0.35 41 1 -0.05 0.13 0.13 -0.10 0.23 0.25 0.09 -0.21 -0.24 42 1 -0.06 0.02 -0.05 0.05 -0.02 0.02 0.04 -0.02 0.00 43 1 -0.06 -0.05 0.01 0.01 0.03 0.02 -0.03 0.03 0.05 106 107 108 A A A Frequencies -- 1588.4850 1629.1423 1669.4479 Red. masses -- 4.7662 7.1311 8.6662 Frc consts -- 7.0858 11.1513 14.2306 IR Inten -- 63.9197 0.7692 212.4686 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 -0.02 -0.01 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 6 7 0.01 -0.05 -0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.12 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.01 -0.02 -0.15 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.23 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.02 0.08 0.34 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.13 0.05 0.15 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.23 0.03 -0.33 17 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.17 -0.10 0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.16 -0.11 -0.20 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.28 -0.01 0.36 20 6 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.17 0.13 -0.23 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 0.01 0.00 -0.03 22 6 -0.01 -0.01 0.03 0.02 0.01 -0.06 -0.00 0.00 0.01 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 24 6 0.00 0.00 -0.02 -0.01 -0.09 0.05 0.00 -0.01 -0.01 25 6 -0.00 0.01 0.01 -0.03 0.36 -0.17 -0.00 0.00 0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.18 0.00 -0.00 -0.02 27 6 0.00 -0.00 -0.00 -0.06 0.27 0.03 -0.00 0.01 0.01 28 6 -0.00 -0.00 0.01 0.04 -0.33 0.11 0.00 -0.00 -0.01 29 6 0.00 0.00 -0.01 0.00 0.16 -0.15 -0.00 0.00 0.02 30 6 0.00 -0.01 -0.00 0.05 -0.24 -0.01 0.00 -0.01 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 -0.00 -0.54 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.01 -0.36 -0.44 -0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.25 0.03 0.38 35 1 0.01 0.00 0.01 -0.00 0.00 0.00 -0.03 0.27 -0.04 36 1 -0.02 -0.00 0.05 0.02 -0.00 -0.06 -0.01 -0.01 0.10 37 1 0.00 -0.01 -0.01 -0.00 0.06 0.04 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 0.09 -0.13 -0.33 -0.00 -0.01 0.02 39 1 -0.00 0.01 0.01 0.11 -0.17 -0.33 0.00 -0.02 -0.01 40 1 -0.00 0.00 0.02 -0.07 0.12 0.24 0.00 0.01 -0.02 41 1 -0.01 0.01 0.01 -0.07 0.08 0.26 -0.00 0.01 0.00 42 1 0.02 -0.02 0.06 -0.00 0.00 -0.00 0.06 -0.02 0.02 43 1 -0.02 0.05 0.11 -0.00 -0.00 0.00 -0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1683.9423 2369.7446 3107.9471 Red. masses -- 5.9624 12.6769 1.0659 Frc consts -- 9.9616 41.9436 6.0662 IR Inten -- 17.6314 59.6205 4.7787 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.01 -0.01 -0.02 0.15 -0.20 -0.52 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 0.05 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 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 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.30 -0.00 0.00 0.01 -0.00 -0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.29 0.00 -0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.72 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 34 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.09 0.32 0.12 -0.00 0.01 -0.00 0.00 -0.00 0.00 40 1 -0.05 -0.14 0.34 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.09 -0.34 -0.13 -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 -0.10 -0.36 -0.07 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.48 0.58 -0.52 112 113 114 A A A Frequencies -- 3179.9803 3207.1605 3211.6764 Red. masses -- 1.0889 1.1015 1.0884 Frc consts -- 6.4879 6.6752 6.6145 IR Inten -- 39.9450 0.8077 6.2589 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.01 -0.09 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 -0.05 0.04 -0.05 -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 0.02 -0.08 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 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 0.60 -0.48 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.87 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.27 0.33 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 0.26 0.87 0.17 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.20 0.23 -0.21 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3224.7194 3232.2698 3241.7137 Red. masses -- 1.0898 1.0956 1.0952 Frc consts -- 6.6772 6.7441 6.7808 IR Inten -- 1.0302 3.6489 1.2489 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -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 0.02 -0.08 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 38 1 0.01 -0.04 -0.00 0.10 -0.41 -0.05 -0.01 0.03 0.00 39 1 0.00 0.01 -0.02 -0.04 -0.55 0.71 0.00 0.04 -0.05 40 1 -0.18 0.86 0.11 0.01 -0.03 -0.00 0.09 -0.44 -0.06 41 1 -0.02 -0.28 0.36 -0.00 -0.04 0.05 -0.05 -0.54 0.70 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3245.6261 3250.9447 3286.6830 Red. masses -- 1.0906 1.0876 1.0971 Frc consts -- 6.7687 6.7726 6.9827 IR Inten -- 1.5441 7.2586 2.5556 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.09 -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 -0.08 -0.01 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 -0.08 -0.48 0.86 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.11 0.06 34 1 0.00 1.00 0.02 0.00 0.02 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 -0.02 -0.00 0.00 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 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 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3288.1784 3300.8146 3779.0480 Red. masses -- 1.0923 1.0995 1.0660 Frc consts -- 6.9585 7.0581 8.9692 IR Inten -- 7.9831 0.5674 23.6173 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 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.17 0.03 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.01 -0.08 0.04 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 -0.01 -0.07 0.05 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 0.01 -0.01 -0.06 0.11 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.07 0.87 -0.46 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5252.09200******************** X -0.20097 -0.57758 0.79121 Y 0.01213 0.80616 0.59157 Z 0.97952 -0.12849 0.15501 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01649 0.00277 0.00264 Rotational constants (GHZ): 0.34362 0.05781 0.05496 Zero-point vibrational energy 801910.8 (Joules/Mol) 191.66128 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.75 31.97 41.71 45.69 59.00 (Kelvin) 68.30 84.92 108.28 130.57 146.23 186.89 199.32 230.79 234.20 259.68 277.56 324.04 359.68 400.12 412.23 423.20 451.83 493.90 512.18 531.53 580.31 586.01 596.20 631.70 657.56 666.03 698.29 752.86 772.63 778.41 798.80 810.81 816.86 830.57 834.27 857.68 898.86 944.12 960.30 970.43 971.32 997.43 1005.16 1052.05 1056.80 1119.92 1128.29 1130.87 1149.89 1208.57 1221.74 1228.67 1231.93 1242.21 1260.54 1277.90 1303.77 1305.39 1352.10 1360.17 1401.76 1405.52 1443.51 1448.29 1490.89 1495.91 1502.89 1514.03 1586.18 1661.86 1690.33 1703.20 1736.46 1747.36 1750.85 1788.44 1792.79 1802.74 1834.43 1842.03 1874.58 1898.27 1916.79 1921.01 1937.15 1958.89 1970.21 1977.90 2003.43 2009.95 2059.68 2069.65 2109.84 2118.23 2155.49 2157.88 2166.99 2241.55 2264.58 2268.40 2285.48 2343.97 2401.96 2422.82 3409.53 4471.64 4575.28 4614.39 4620.89 4639.65 4650.52 4664.10 4669.73 4677.38 4728.80 4730.96 4749.14 5437.21 Zero-point correction= 0.305432 (Hartree/Particle) Thermal correction to Energy= 0.330389 Thermal correction to Enthalpy= 0.331333 Thermal correction to Gibbs Free Energy= 0.246845 Sum of electronic and zero-point Energies= -1753.258339 Sum of electronic and thermal Energies= -1753.233382 Sum of electronic and thermal Enthalpies= -1753.232438 Sum of electronic and thermal Free Energies= -1753.316926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.322 95.456 177.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.930 Vibrational 205.545 89.495 96.886 Vibration 1 0.593 1.986 7.283 Vibration 2 0.593 1.985 6.425 Vibration 3 0.593 1.984 5.897 Vibration 4 0.594 1.983 5.717 Vibration 5 0.594 1.981 5.210 Vibration 6 0.595 1.979 4.920 Vibration 7 0.596 1.974 4.490 Vibration 8 0.599 1.966 4.011 Vibration 9 0.602 1.956 3.644 Vibration 10 0.604 1.948 3.423 Vibration 11 0.612 1.923 2.948 Vibration 12 0.614 1.915 2.824 Vibration 13 0.622 1.891 2.545 Vibration 14 0.623 1.888 2.517 Vibration 15 0.629 1.866 2.323 Vibration 16 0.635 1.850 2.200 Vibration 17 0.650 1.803 1.917 Vibration 18 0.663 1.763 1.731 Vibration 19 0.679 1.714 1.545 Vibration 20 0.684 1.699 1.494 Vibration 21 0.689 1.685 1.450 Vibration 22 0.702 1.647 1.341 Vibration 23 0.722 1.589 1.197 Vibration 24 0.731 1.563 1.140 Vibration 25 0.742 1.535 1.082 Vibration 26 0.769 1.463 0.950 Vibration 27 0.772 1.454 0.936 Vibration 28 0.778 1.439 0.911 Vibration 29 0.799 1.385 0.830 Vibration 30 0.815 1.345 0.775 Vibration 31 0.821 1.332 0.758 Vibration 32 0.841 1.283 0.696 Vibration 33 0.878 1.198 0.602 Vibration 34 0.892 1.168 0.572 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.534 Vibration 37 0.919 1.110 0.517 Vibration 38 0.924 1.101 0.509 Vibration 39 0.934 1.080 0.490 Vibration 40 0.936 1.075 0.486 Vibration 41 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.287789-113 -113.540926 -261.437643 Total V=0 0.886701D+27 26.947777 62.049550 Vib (Bot) 0.322605-129 -129.491329 -298.164803 Vib (Bot) 1 0.143630D+02 1.157245 2.664655 Vib (Bot) 2 0.932140D+01 0.969481 2.232313 Vib (Bot) 3 0.714159D+01 0.853795 1.965935 Vib (Bot) 4 0.651935D+01 0.814204 1.874774 Vib (Bot) 5 0.504479D+01 0.702843 1.618355 Vib (Bot) 6 0.435572D+01 0.639060 1.471489 Vib (Bot) 7 0.349895D+01 0.543938 1.252463 Vib (Bot) 8 0.273831D+01 0.437483 1.007342 Vib (Bot) 9 0.226535D+01 0.355136 0.817731 Vib (Bot) 10 0.201867D+01 0.305066 0.702441 Vib (Bot) 11 0.156951D+01 0.195765 0.450766 Vib (Bot) 12 0.146831D+01 0.166819 0.384115 Vib (Bot) 13 0.126019D+01 0.100436 0.231264 Vib (Bot) 14 0.124092D+01 0.093743 0.215851 Vib (Bot) 15 0.111262D+01 0.046347 0.106719 Vib (Bot) 16 0.103634D+01 0.015503 0.035696 Vib (Bot) 17 0.876337D+00 -0.057329 -0.132004 Vib (Bot) 18 0.780728D+00 -0.107500 -0.247529 Vib (Bot) 19 0.692033D+00 -0.159873 -0.368121 Vib (Bot) 20 0.668710D+00 -0.174762 -0.402405 Vib (Bot) 21 0.648663D+00 -0.187981 -0.432842 Vib (Bot) 22 0.600723D+00 -0.221326 -0.509622 Vib (Bot) 23 0.539796D+00 -0.267771 -0.616565 Vib (Bot) 24 0.516261D+00 -0.287130 -0.661142 Vib (Bot) 25 0.493003D+00 -0.307150 -0.707240 Vib (Bot) 26 0.440824D+00 -0.355735 -0.819111 Vib (Bot) 27 0.435261D+00 -0.361251 -0.831810 Vib (Bot) 28 0.425549D+00 -0.371051 -0.854376 Vib (Bot) 29 0.394032D+00 -0.404469 -0.931324 Vib (Bot) 30 0.373075D+00 -0.428204 -0.985975 Vib (Bot) 31 0.366539D+00 -0.435879 -1.003649 Vib (Bot) 32 0.343016D+00 -0.464685 -1.069977 Vib (Bot) 33 0.307551D+00 -0.512083 -1.179115 Vib (Bot) 34 0.295870D+00 -0.528899 -1.217834 Vib (Bot) 35 0.292560D+00 -0.533785 -1.229084 Vib (Bot) 36 0.281250D+00 -0.550908 -1.268513 Vib (Bot) 37 0.274846D+00 -0.560910 -1.291543 Vib (Bot) 38 0.271682D+00 -0.565938 -1.303121 Vib (Bot) 39 0.264688D+00 -0.577266 -1.329204 Vib (Bot) 40 0.262835D+00 -0.580317 -1.336229 Vib (Bot) 41 0.251486D+00 -0.599486 -1.380368 Vib (V=0) 0.993972D+11 10.997374 25.322389 Vib (V=0) 1 0.148717D+02 1.172360 2.699460 Vib (V=0) 2 0.983480D+01 0.992766 2.285927 Vib (V=0) 3 0.765907D+01 0.884176 2.035890 Vib (V=0) 4 0.703849D+01 0.847480 1.951394 Vib (V=0) 5 0.556950D+01 0.745816 1.717306 Vib (V=0) 6 0.488432D+01 0.688804 1.586030 Vib (V=0) 7 0.403450D+01 0.605789 1.394881 Vib (V=0) 8 0.328359D+01 0.516349 1.188937 Vib (V=0) 9 0.281988D+01 0.450230 1.036694 Vib (V=0) 10 0.257967D+01 0.411565 0.947663 Vib (V=0) 11 0.214723D+01 0.331879 0.764180 Vib (V=0) 12 0.205111D+01 0.311989 0.718382 Vib (V=0) 13 0.185576D+01 0.268522 0.618294 Vib (V=0) 14 0.183786D+01 0.264313 0.608603 Vib (V=0) 15 0.171981D+01 0.235479 0.542211 Vib (V=0) 16 0.165065D+01 0.217656 0.501171 Vib (V=0) 17 0.150894D+01 0.178673 0.411410 Vib (V=0) 18 0.142711D+01 0.154458 0.355653 Vib (V=0) 19 0.135376D+01 0.131542 0.302888 Vib (V=0) 20 0.133497D+01 0.125471 0.288908 Vib (V=0) 21 0.131900D+01 0.120245 0.276875 Vib (V=0) 22 0.128158D+01 0.107746 0.248094 Vib (V=0) 23 0.123578D+01 0.091943 0.211706 Vib (V=0) 24 0.121870D+01 0.085896 0.197782 Vib (V=0) 25 0.120218D+01 0.079968 0.184134 Vib (V=0) 26 0.116658D+01 0.066914 0.154074 Vib (V=0) 27 0.116291D+01 0.065547 0.150927 Vib (V=0) 28 0.115658D+01 0.063174 0.145464 Vib (V=0) 29 0.113660D+01 0.055608 0.128042 Vib (V=0) 30 0.112385D+01 0.050707 0.116758 Vib (V=0) 31 0.111996D+01 0.049203 0.113293 Vib (V=0) 32 0.110635D+01 0.043892 0.101066 Vib (V=0) 33 0.108702D+01 0.036236 0.083436 Vib (V=0) 34 0.108098D+01 0.033818 0.077869 Vib (V=0) 35 0.107930D+01 0.033143 0.076315 Vib (V=0) 36 0.107367D+01 0.030872 0.071086 Vib (V=0) 37 0.107056D+01 0.029612 0.068183 Vib (V=0) 38 0.106904D+01 0.028996 0.066765 Vib (V=0) 39 0.106574D+01 0.027651 0.063668 Vib (V=0) 40 0.106487D+01 0.027298 0.062856 Vib (V=0) 41 0.105968D+01 0.025176 0.057970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.262664D+08 7.419401 17.083802 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000089519 -0.000070061 0.000307574 2 9 0.000011353 0.000032762 0.000018179 3 9 0.000092386 0.000056133 -0.000031654 4 8 -0.003676247 -0.000090334 -0.000425146 5 1 0.003668857 0.000470419 0.000087327 6 7 -0.000015475 0.000187887 0.000110957 7 7 -0.000032011 -0.000195081 0.000415529 8 7 -0.000105567 0.000291944 -0.000321061 9 7 -0.000014340 0.000129397 0.000117359 10 7 0.000001971 -0.000003142 -0.000008156 11 6 0.000090975 0.000278413 -0.000850428 12 6 -0.000017088 -0.000788565 0.000291848 13 6 0.000580310 0.000117607 0.000134440 14 6 0.000059857 -0.000721804 0.000201045 15 6 -0.000147689 0.000037842 -0.000113824 16 6 0.000024378 -0.000381177 -0.000115322 17 6 0.000095658 0.000094857 0.000137524 18 6 -0.000236414 0.000286287 -0.000271307 19 6 -0.000061399 -0.000150331 -0.000051077 20 6 0.000050269 -0.000084623 -0.000009714 21 6 -0.000023084 0.000344295 0.000103405 22 6 0.000038530 0.000126860 -0.000275816 23 6 -0.000059084 -0.000441836 0.000306884 24 6 0.000047792 -0.000020944 -0.000200693 25 6 -0.000069768 0.000122786 0.000173803 26 6 0.000053729 -0.000260160 0.000023926 27 6 0.000015652 -0.000244198 0.000116854 28 6 0.000051322 -0.000063875 -0.000183578 29 6 -0.000020957 0.000200259 -0.000038581 30 6 -0.000044741 0.000213289 -0.000025038 31 6 -0.000008659 0.000009395 0.000030265 32 1 -0.000036286 -0.000119576 0.000351450 33 1 -0.000058570 0.000383322 0.000004140 34 1 0.000087996 0.000290133 0.000173926 35 1 0.000203949 -0.000183540 0.000232333 36 1 0.000001473 -0.000228161 0.000099899 37 1 0.000065328 0.000296396 -0.000259094 38 1 -0.000067315 0.000359752 0.000027617 39 1 0.000007067 0.000240395 -0.000250527 40 1 0.000063807 -0.000334688 -0.000015756 41 1 0.000029744 -0.000265758 0.000108129 42 1 -0.000216506 -0.000113457 -0.000040101 43 1 -0.000341683 0.000190881 -0.000087541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676247 RMS 0.000507788 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 --- 0.00007 0.00009 0.00027 0.00032 0.00046 Eigenvalues --- 0.00083 0.00123 0.00152 0.00225 0.00302 Eigenvalues --- 0.00487 0.00717 0.00774 0.00983 0.01023 Eigenvalues --- 0.01231 0.01251 0.01352 0.01456 0.01501 Eigenvalues --- 0.01676 0.01811 0.02180 0.02404 0.02665 Eigenvalues --- 0.02925 0.02972 0.03278 0.03810 0.04009 Eigenvalues --- 0.04528 0.04764 0.05228 0.05409 0.05566 Eigenvalues --- 0.05683 0.05857 0.05991 0.06113 0.06443 Eigenvalues --- 0.06848 0.07097 0.07483 0.08045 0.08263 Eigenvalues --- 0.08564 0.08934 0.09204 0.09314 0.09744 Eigenvalues --- 0.10312 0.11241 0.11813 0.11933 0.12309 Eigenvalues --- 0.13058 0.13630 0.14072 0.15749 0.15977 Eigenvalues --- 0.16640 0.18252 0.18571 0.18992 0.19228 Eigenvalues --- 0.19361 0.20613 0.20960 0.21369 0.22055 Eigenvalues --- 0.23170 0.24263 0.24996 0.25331 0.26136 Eigenvalues --- 0.27625 0.27703 0.29777 0.30213 0.31689 Eigenvalues --- 0.33796 0.35847 0.41365 0.44464 0.46504 Eigenvalues --- 0.48186 0.53381 0.55345 0.57464 0.60557 Eigenvalues --- 0.60995 0.61293 0.69400 0.70568 0.76972 Eigenvalues --- 0.77362 0.78465 0.79321 0.85802 0.87300 Eigenvalues --- 0.88212 0.89926 0.91927 0.92365 0.96648 Eigenvalues --- 0.97313 0.97474 0.99213 1.00880 1.06011 Eigenvalues --- 1.06255 1.08389 1.11255 1.12417 1.12766 Eigenvalues --- 1.17235 1.20899 1.26821 1.29128 1.29774 Eigenvalues --- 1.29924 1.32356 2.71083 Angle between quadratic step and forces= 85.49 degrees. Linear search not attempted -- first point. B after Tr= -0.003823 0.001620 -0.000775 Rot= 1.000000 -0.000025 0.000011 0.000145 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.16514 -0.00009 0.00000 -0.00562 -0.00687 4.15827 Y1 10.05164 -0.00007 0.00000 -0.00464 -0.00496 10.04668 Z1 14.68581 0.00031 0.00000 0.00090 0.00071 14.68653 X2 -0.08775 0.00001 0.00000 -0.01874 -0.01858 -0.10633 Y2 13.98710 0.00003 0.00000 0.00224 0.00377 13.99087 Z2 2.41674 0.00002 0.00000 0.02392 0.02384 2.44058 X3 5.70022 0.00009 0.00000 0.02007 0.02158 5.72180 Y3 19.17313 0.00006 0.00000 -0.00302 -0.00351 19.16962 Z3 9.19059 -0.00003 0.00000 -0.00535 -0.00505 9.18554 X4 5.10602 -0.00368 0.00000 0.01260 0.01179 5.11781 Y4 11.16176 -0.00009 0.00000 -0.00241 -0.00275 11.15901 Z4 9.61328 -0.00043 0.00000 -0.00527 -0.00538 9.60790 X5 3.29450 0.00367 0.00000 0.02051 0.01961 3.31411 Y5 10.88368 0.00047 0.00000 -0.00667 -0.00648 10.87719 Z5 9.57691 0.00009 0.00000 0.00237 0.00221 9.57912 X6 8.99985 -0.00002 0.00000 -0.00991 -0.01040 8.98944 Y6 11.74337 0.00019 0.00000 0.00400 0.00287 11.74624 Z6 2.85659 0.00011 0.00000 -0.00710 -0.00709 2.84949 X7 9.00017 -0.00003 0.00000 0.00807 0.00863 9.00879 Y7 15.52950 -0.00020 0.00000 0.00199 0.00076 15.53026 Z7 4.85583 0.00042 0.00000 -0.00449 -0.00429 4.85154 X8 8.83968 -0.00011 0.00000 0.00199 0.00196 8.84165 Y8 13.61707 0.00029 0.00000 0.00218 0.00092 13.61799 Z8 6.54254 -0.00032 0.00000 -0.00658 -0.00648 6.53606 X9 3.57693 -0.00001 0.00000 0.00738 0.00738 3.58431 Y9 14.54906 0.00013 0.00000 -0.00268 -0.00292 14.54614 Z9 16.61419 0.00012 0.00000 -0.00015 -0.00012 16.61407 X10 -0.23138 0.00000 0.00000 -0.00945 -0.00894 -0.24032 Y10 17.35303 -0.00000 0.00000 0.00459 0.00478 17.35781 Z10 30.17768 -0.00001 0.00000 -0.00853 -0.00845 30.16923 X11 9.09966 0.00009 0.00000 0.00081 0.00106 9.10072 Y11 14.30488 0.00028 0.00000 0.00366 0.00252 14.30739 Z11 2.68640 -0.00085 0.00000 -0.00648 -0.00634 2.68006 X12 8.81513 -0.00002 0.00000 -0.00844 -0.00909 8.80604 Y12 11.38341 -0.00079 0.00000 0.00217 0.00098 11.38439 Z12 5.31085 0.00029 0.00000 -0.00700 -0.00701 5.30383 X13 8.36457 0.00058 0.00000 0.00904 0.00910 8.37367 Y13 14.13672 0.00012 0.00000 0.00201 0.00075 14.13747 Z13 9.16336 0.00013 0.00000 -0.00516 -0.00504 9.15832 X14 5.53214 0.00006 0.00000 0.01124 0.01118 5.54332 Y14 13.79600 -0.00072 0.00000 -0.00453 -0.00500 13.79100 Z14 9.79968 0.00020 0.00000 0.00100 0.00103 9.80072 X15 3.91850 -0.00015 0.00000 0.00562 0.00604 3.92454 Y15 15.29343 0.00004 0.00000 -0.00108 -0.00098 15.29245 Z15 7.81650 -0.00011 0.00000 0.00600 0.00608 7.82258 X16 2.51504 0.00002 0.00000 -0.00368 -0.00360 2.51144 Y16 13.96485 -0.00038 0.00000 -0.00016 0.00043 13.96529 Z16 6.01699 -0.00012 0.00000 0.01283 0.01281 6.02980 X17 1.25330 0.00010 0.00000 -0.00909 -0.00859 1.24471 Y17 15.28637 0.00009 0.00000 0.00087 0.00193 15.28830 Z17 4.13124 0.00014 0.00000 0.01737 0.01738 4.14862 X18 1.23982 -0.00024 0.00000 -0.00547 -0.00420 1.23562 Y18 17.93508 0.00029 0.00000 0.00097 0.00203 17.93711 Z18 4.08449 -0.00027 0.00000 0.01544 0.01558 4.10006 X19 2.70676 -0.00006 0.00000 0.00482 0.00640 2.71316 Y19 19.14634 -0.00015 0.00000 -0.00157 -0.00103 19.14532 Z19 5.84109 -0.00005 0.00000 0.00810 0.00833 5.84942 X20 4.07521 0.00005 0.00000 0.01086 0.01204 4.08725 Y20 17.92087 -0.00008 0.00000 -0.00176 -0.00170 17.91917 Z20 7.64556 -0.00001 0.00000 0.00329 0.00350 7.64906 X21 4.86269 -0.00002 0.00000 0.01411 0.01428 4.87697 Y21 14.78646 0.00034 0.00000 -0.00533 -0.00573 14.78072 Z21 12.31212 0.00010 0.00000 0.00212 0.00218 12.31430 X22 4.18677 0.00004 0.00000 0.00628 0.00601 4.19278 Y22 13.41359 0.00013 0.00000 -0.00426 -0.00457 13.40902 Z22 14.44118 -0.00028 0.00000 0.00012 0.00010 14.44128 X23 3.33083 -0.00006 0.00000 -0.00959 -0.01083 3.32000 Y23 10.35156 -0.00044 0.00000 -0.00275 -0.00298 10.34858 Z23 17.77517 0.00031 0.00000 -0.00063 -0.00082 17.77435 X24 3.11942 0.00005 0.00000 -0.00094 -0.00146 3.11796 Y24 12.88126 -0.00002 0.00000 -0.00186 -0.00206 12.87920 Z24 18.47763 -0.00020 0.00000 -0.00160 -0.00166 18.47596 X25 2.41666 -0.00007 0.00000 -0.00211 -0.00242 2.41424 Y25 13.79881 0.00012 0.00000 -0.00005 -0.00017 13.79864 Z25 21.00317 0.00017 0.00000 -0.00250 -0.00254 21.00063 X26 2.28344 0.00005 0.00000 0.00845 0.00763 2.29107 Y26 12.17313 -0.00026 0.00000 0.00291 0.00272 12.17585 Z26 23.09002 0.00002 0.00000 0.00011 -0.00001 23.09001 X27 1.60237 0.00002 0.00000 0.00642 0.00580 1.60817 Y27 13.07953 -0.00024 0.00000 0.00415 0.00404 13.08357 Z27 25.45222 0.00012 0.00000 -0.00135 -0.00144 25.45078 X28 1.04539 0.00005 0.00000 -0.00542 -0.00530 1.04009 Y28 15.65026 -0.00006 0.00000 0.00206 0.00210 15.65236 Z28 25.76468 -0.00018 0.00000 -0.00654 -0.00652 25.75817 X29 1.18616 -0.00002 0.00000 -0.01506 -0.01442 1.17175 Y29 17.29411 0.00020 0.00000 -0.00080 -0.00069 17.29342 Z29 23.69185 -0.00004 0.00000 -0.00925 -0.00914 23.68271 X30 1.86815 -0.00004 0.00000 -0.01323 -0.01280 1.85535 Y30 16.36961 0.00021 0.00000 -0.00207 -0.00205 16.36757 Z30 21.33746 -0.00003 0.00000 -0.00778 -0.00771 21.32975 X31 0.34152 -0.00001 0.00000 -0.00764 -0.00730 0.33422 Y31 16.59147 0.00001 0.00000 0.00349 0.00362 16.59509 Z31 28.19836 0.00003 0.00000 -0.00758 -0.00752 28.19084 X32 9.26526 -0.00004 0.00000 0.00251 0.00309 9.26835 Y32 15.29847 -0.00012 0.00000 0.00466 0.00356 15.30203 Z32 0.90816 0.00035 0.00000 -0.00458 -0.00439 0.90377 X33 8.66214 -0.00006 0.00000 -0.01782 -0.01901 8.64313 Y33 9.59326 0.00038 0.00000 0.00484 0.00365 9.59691 Z33 6.28046 0.00000 0.00000 -0.00561 -0.00571 6.27474 X34 2.50632 0.00009 0.00000 -0.00690 -0.00741 2.49891 Y34 11.91792 0.00029 0.00000 0.00063 0.00123 11.91915 Z34 5.94484 0.00017 0.00000 0.01706 0.01693 5.96177 X35 -0.00852 0.00020 0.00000 -0.01032 -0.00874 -0.01726 Y35 18.91248 -0.00018 0.00000 0.00154 0.00303 18.91550 Z35 2.77149 0.00023 0.00000 0.02212 0.02228 2.79377 X36 4.87119 0.00000 0.00000 0.02134 0.02210 4.89329 Y36 16.82117 -0.00023 0.00000 -0.00626 -0.00668 16.81449 Z36 12.55758 0.00010 0.00000 0.00542 0.00559 12.56316 X37 2.99669 0.00007 0.00000 -0.01904 -0.02078 2.97591 Y37 8.69596 0.00030 0.00000 -0.00102 -0.00120 8.69477 Z37 18.92838 -0.00026 0.00000 -0.00277 -0.00305 18.92533 X38 2.74059 -0.00007 0.00000 0.01957 0.01818 2.75877 Y38 10.18214 0.00036 0.00000 0.00618 0.00587 10.18801 Z38 22.88803 0.00003 0.00000 0.00297 0.00276 22.89078 X39 1.50559 0.00001 0.00000 0.01425 0.01324 1.51883 Y39 11.81684 0.00024 0.00000 0.00837 0.00820 11.82504 Z39 27.06648 -0.00025 0.00000 0.00122 0.00107 27.06754 X40 0.75696 0.00006 0.00000 -0.02400 -0.02279 0.73417 Y40 19.28454 -0.00033 0.00000 -0.00335 -0.00313 19.28141 Z40 23.94555 -0.00002 0.00000 -0.01183 -0.01163 23.93392 X41 1.98612 0.00003 0.00000 -0.01944 -0.01861 1.96751 Y41 17.62317 -0.00027 0.00000 -0.00729 -0.00722 17.61595 Z41 19.71872 0.00011 0.00000 -0.01145 -0.01131 19.70741 X42 8.94960 -0.00022 0.00000 0.00264 0.00325 8.95285 Y42 16.07512 -0.00011 0.00000 0.00374 0.00230 16.07742 Z42 9.52866 -0.00004 0.00000 -0.00788 -0.00766 9.52100 X43 9.45183 -0.00034 0.00000 0.01211 0.01177 9.46359 Y43 12.83862 0.00019 0.00000 0.00536 0.00373 12.84235 Z43 10.34991 -0.00009 0.00000 -0.00607 -0.00600 10.34391 Item Value Threshold Converged? Maximum Force 0.003676 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.023837 0.001800 NO RMS Displacement 0.008802 0.001200 NO Predicted change in Energy=-2.271065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204558D+01 0.519935D+01 0.173432D+02 x -0.535877D-01 -0.136206D+00 -0.454336D+00 y -0.194283D+01 -0.493817D+01 -0.164720D+02 z 0.637937D+00 0.162147D+01 0.540866D+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 0.395915D+03 0.586685D+02 0.652776D+02 aniso 0.536378D+03 0.794830D+02 0.884368D+02 xx 0.165087D+03 0.244634D+02 0.272192D+02 yx -0.323961D+02 -0.480061D+01 -0.534139D+01 yy 0.302791D+03 0.448690D+02 0.499235D+02 zx -0.254368D+02 -0.376934D+01 -0.419395D+01 zy -0.103705D+03 -0.153675D+02 -0.170987D+02 zz 0.719867D+03 0.106673D+03 0.118690D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.35703817 17.00906653 -5.07589409 9 -0.28967484 6.66634757 -12.52849432 9 5.57436029 14.61017874 -15.49313995 8 5.14349043 12.52028178 -7.73682483 1 3.33723601 12.43323342 -7.43659560 7 8.84724695 6.21083838 -10.49836904 7 8.82813188 9.29237053 -13.47083112 7 8.74819042 10.29998399 -11.12424659 7 3.73435738 20.25665816 -8.73060086 7 0.23017712 34.08694733 -7.06403002 6 8.89397005 6.84748264 -12.98689148 6 8.73375111 8.43287270 -9.38626927 6 8.33212333 12.96049231 -10.78802166 6 5.52430955 13.51213726 -10.19177038 6 3.83116517 12.12695468 -12.19018019 6 2.40648830 10.02943046 -11.45277423 6 1.07094389 8.67515835 -13.26294360 6 1.00601296 9.45842369 -15.79282935 6 2.49523340 11.47734008 -16.43385780 6 3.93348211 12.78239999 -14.74305471 6 4.90223993 16.22046301 -10.33140578 6 4.30849071 17.82653458 -8.34582425 6 3.59840919 20.05275209 -4.37544390 6 3.35753781 21.51416728 -6.55346306 6 2.70390164 24.21279959 -6.61889073 6 2.65624893 25.68950904 -4.42058166 6 2.02022981 28.22911710 -4.52693202 6 1.42297214 29.33949710 -6.85648782 6 1.47819088 27.88163243 -9.06788650 6 2.11568348 25.34377659 -8.94193413 6 0.76537752 31.95828998 -6.97301080 1 8.99405495 5.46580974 -14.48948127 1 8.64018787 8.79746311 -7.37965464 1 2.43470781 9.32164294 -9.53093606 1 -0.29460564 8.54038211 -17.09789768 1 4.87858281 17.08904031 -12.18757914 1 3.32605680 20.63718426 -2.43462251 1 3.14563452 24.86704096 -2.60457403 1 1.98974223 29.36966925 -2.82171046 1 1.01810899 28.75250972 -10.86796032 1 2.16740313 24.19570335 -10.64043733 1 8.88965403 13.90186974 -12.53045075 1 9.47451968 13.66130851 -9.21357286 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204558D+01 0.519935D+01 0.173432D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204558D+01 0.519935D+01 0.173432D+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 0.395915D+03 0.586685D+02 0.652776D+02 aniso 0.536378D+03 0.794830D+02 0.884368D+02 xx 0.165517D+03 0.245270D+02 0.272900D+02 yx -0.202531D+02 -0.300120D+01 -0.333929D+01 yy 0.618731D+03 0.916865D+02 0.102015D+03 zx 0.330320D+02 0.489484D+01 0.544624D+01 zy 0.207377D+03 0.307301D+02 0.341919D+02 zz 0.403498D+03 0.597922D+02 0.665278D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\26-Jul-2023\0\\# apfd/6-31g(d,p) nosymm p freq int=ultrafine\\ gaussian input\\0,1\S,2.204095,5.319097,7.771397\F,-0.046436,7.401654, 1.278884\F,3.016425,10.145982,4.86345\O,2.701989,5.906549,5.087127\H,1 .743372,5.759394,5.067884\N,4.762514,6.214323,1.511641\N,4.762683,8.21 7856,2.569594\N,4.677759,7.205842,3.462163\N,1.892829,7.699031,8.79185 3\N,-0.122443,9.182826,15.969341\C,4.815334,7.569814,1.421583\C,4.6647 68,6.023843,2.81038\C,4.426338,7.480832,4.84904\C,2.927482,7.30053,5.1 85769\C,2.073583,8.092934,4.136315\C,1.3309,7.389882,3.184054\C,0.6632 16,8.089198,2.186158\C,0.656084,9.490836,2.161417\C,1.432357,10.131807 ,3.09097\C,2.15651,9.483318,4.045857\C,2.573223,7.824657,6.515292\C,2. 215544,7.098167,7.641944\C,1.762598,5.477809,9.406216\C,1.650727,6.816 469,9.777939\C,1.278841,7.302014,11.114399\C,1.208342,6.441743,12.2187 11\C,0.847937,6.921391,13.468737\C,0.553197,8.281761,13.634083\C,0.627 69,9.15165,12.537187\C,0.988585,8.662425,11.291297\C,0.180727,8.779828 ,14.921929\H,4.902966,8.095604,0.480577\H,4.583806,5.076537,3.323475\H ,1.326287,6.306691,3.145875\H,-0.004508,10.008052,1.466609\H,2.577725, 8.901379,6.645183\H,1.58578,4.601706,10.016466\H,1.450258,5.388156,12. 111822\H,0.796726,6.253202,14.322962\H,0.400566,10.204937,12.671442\H, 1.051008,9.325781,10.434695\H,4.735923,8.506588,5.042348\H,5.001692,6. 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 3 hours 49 minutes 19.6 seconds. Elapsed time: 0 days 0 hours 57 minutes 28.2 seconds. File lengths (MBytes): RWF= 1308 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 26 09:19:39 2023.