Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/smd_p1113_cHN1_freq_b3lyp_6311gdp_gd3bj.com Output=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/smd_p1113_cHN1_freq_b3lyp_6311gdp_gd3bj.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1234330.cx1/Gau-74060.inp" -scrdir="/tmp/pbs.1234330.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 74061. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Feb-2018 ****************************************** %chk=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/smd_p1113 _cHN1_freq_b3lyp_6311gdp_gd3bj.chk %nprocshared=12 Will use up to 12 processors via shared memory. %mem=40800MB ---------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) scrf=(smd,solvent=generic) empiricaldispersio n=gd3bj int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=-2,74=-5,75=-5,124=41,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------- smd_p1113_cHN1_freq_b3lyp_6311gdp_gd3bj --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.06266 -0.51378 0. C -0.04265 -2.26059 0.4298 H 0.94025 -2.60678 0.75584 H -0.7622 -2.3974 1.23923 H -0.36267 -2.83245 -0.44335 C -1.57137 0.0813 -0.48061 H -2.24073 0.05266 0.38105 H -1.49671 1.10638 -0.84765 H -1.97122 -0.55475 -1.27258 C 1.17025 -0.33083 -1.41352 H 1.37409 0.72379 -1.59948 H 2.10243 -0.85858 -1.22564 H 0.68111 -0.76174 -2.28967 C 0.6377 0.41025 1.44855 H 1.58063 -0.04652 1.75096 H -0.09322 0.2116 2.23914 C 0.81008 1.91585 1.21564 H -0.16915 2.37793 1.05794 H 1.39908 2.09098 0.3133 C 1.51529 2.57573 2.39881 H 2.50747 2.14157 2.54972 H 1.64205 3.64785 2.22612 H 0.94665 2.44807 3.32534 N 3.72919 0.02563 0.63295 O 3.86624 2.32961 -0.21695 O 3.19087 -2.0487 1.82878 S 4.62248 1.10023 -0.13679 S 4.25153 -1.41249 1.07617 O 6.03206 1.12985 0.19569 O 5.62283 -1.49949 1.53281 F 4.60159 0.51847 -1.68077 F 4.26684 -2.23777 -0.35569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 15 0 0.062657 -0.513784 0.000000 2 6 0 -0.042654 -2.260590 0.429801 3 1 0 0.940253 -2.606784 0.755843 4 1 0 -0.762197 -2.397403 1.239229 5 1 0 -0.362667 -2.832454 -0.443347 6 6 0 -1.571374 0.081300 -0.480610 7 1 0 -2.240725 0.052660 0.381045 8 1 0 -1.496705 1.106380 -0.847647 9 1 0 -1.971221 -0.554746 -1.272579 10 6 0 1.170253 -0.330827 -1.413517 11 1 0 1.374091 0.723789 -1.599483 12 1 0 2.102427 -0.858582 -1.225637 13 1 0 0.681109 -0.761738 -2.289667 14 6 0 0.637702 0.410248 1.448546 15 1 0 1.580626 -0.046515 1.750964 16 1 0 -0.093218 0.211598 2.239143 17 6 0 0.810083 1.915851 1.215635 18 1 0 -0.169145 2.377932 1.057942 19 1 0 1.399082 2.090985 0.313299 20 6 0 1.515295 2.575729 2.398811 21 1 0 2.507472 2.141573 2.549718 22 1 0 1.642053 3.647851 2.226118 23 1 0 0.946649 2.448066 3.325342 24 7 0 3.729194 0.025631 0.632954 25 8 0 3.866243 2.329612 -0.216951 26 8 0 3.190868 -2.048701 1.828779 27 16 0 4.622482 1.100231 -0.136785 28 16 0 4.251533 -1.412487 1.076173 29 8 0 6.032057 1.129848 0.195692 30 8 0 5.622829 -1.499492 1.532805 31 9 0 4.601594 0.518471 -1.680765 32 9 0 4.266843 -2.237774 -0.355689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801985 0.000000 3 H 2.392096 1.091907 0.000000 4 H 2.400853 1.091620 1.782088 0.000000 5 H 2.398685 1.091707 1.785101 1.783243 0.000000 6 C 1.804208 2.941136 3.881093 3.123553 3.154730 7 H 2.402420 3.191398 4.163140 2.987530 3.539860 8 H 2.403133 3.883635 4.722026 4.143796 4.118727 9 H 2.399541 3.086644 4.099029 3.341602 2.909128 10 C 1.805069 2.931373 3.152618 3.878422 3.090180 11 H 2.410351 3.877071 4.102255 4.729043 4.123087 12 H 2.404524 3.050815 2.886715 4.080393 3.253435 13 H 2.384647 3.188400 3.570221 4.148691 2.964158 14 C 1.811849 2.938384 3.110282 3.144270 3.885243 15 H 2.363989 3.046742 2.820518 3.358179 4.043865 16 H 2.358864 3.063982 3.348361 2.873021 4.066277 17 C 2.817719 4.334438 4.547810 4.590946 5.164684 18 H 3.087879 4.682568 5.115606 4.815434 5.425813 19 H 2.944318 4.585671 4.740823 5.066962 5.283609 20 C 4.172474 5.449237 5.467034 5.591390 6.391639 21 H 4.419174 5.511463 5.312349 5.745470 6.475885 22 H 4.976876 6.401146 6.463334 6.580233 7.289671 23 H 4.540033 5.615543 5.670439 5.545322 6.618249 24 N 3.759667 4.415305 3.837043 5.139188 5.105918 25 O 4.753865 6.063639 5.820288 6.774038 6.676965 26 O 3.935239 3.529547 2.554979 4.011968 4.290039 27 S 4.838983 5.777511 5.300713 6.566706 6.357020 28 S 4.417295 4.424604 3.534619 5.112156 5.061234 29 O 6.194639 6.960746 6.340556 7.726083 7.549881 30 O 5.851207 5.821820 4.874042 6.454532 6.442680 31 F 4.948987 5.809192 5.395340 6.767491 6.115864 32 F 4.557832 4.380557 3.526737 5.278304 4.668371 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781453 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925181 3.873278 3.081954 3.152596 0.000000 11 H 3.215654 4.176099 2.992174 3.596197 1.090114 12 H 3.864616 4.719614 4.117973 4.085233 1.087553 13 H 3.009498 4.041418 3.211255 2.848187 1.092055 14 C 2.951248 3.090755 3.211354 3.891300 3.004032 15 H 3.864112 4.060694 4.189500 4.692092 3.203620 16 H 3.098222 2.844218 3.506948 4.055412 3.902885 17 C 3.451690 3.670892 3.199007 4.475568 3.477028 18 H 3.099662 3.186930 2.647740 4.156851 3.903777 19 H 3.673246 4.172236 3.271517 4.568790 2.983191 20 C 4.903138 4.954285 4.665900 5.952711 4.806346 21 H 5.483119 5.622462 5.352303 6.476016 4.858822 22 H 5.511150 5.604075 5.075323 6.554270 5.412894 23 H 5.140748 4.956431 5.018360 6.218659 5.498093 24 N 5.416562 5.975293 5.538070 6.038429 3.295950 25 O 5.890000 6.545011 5.536722 6.596200 3.972162 26 O 5.705185 6.001154 6.252290 6.204634 4.188849 27 S 6.286516 6.961980 6.160342 6.892452 3.949159 28 S 6.209768 6.691732 6.564146 6.706342 4.106438 29 O 7.705128 8.344676 7.600748 8.309400 5.325435 30 O 7.636053 8.097605 7.946376 8.150602 5.465531 31 F 6.303731 7.161380 6.182958 6.672354 3.544972 32 F 6.283191 6.938105 6.681607 6.525850 3.787389 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778112 0.000000 14 C 3.151358 3.302515 3.917866 0.000000 15 H 3.444056 3.129198 4.200878 1.090502 0.000000 16 H 4.141302 4.239203 4.696497 1.094874 1.762582 17 C 3.108698 3.915028 4.412852 1.533233 2.175131 18 H 3.489939 4.566158 4.667649 2.162257 3.069189 19 H 2.351294 3.400436 3.927970 2.166417 2.582391 20 C 4.408625 5.027508 5.815185 2.522396 2.701877 21 H 4.528856 4.839245 5.931649 2.775987 2.506946 22 H 4.822568 5.695129 6.384372 3.477846 3.725303 23 H 5.235431 5.742922 6.473151 2.787564 3.017205 24 N 3.319294 2.623464 4.295636 3.220317 2.423117 25 O 3.271221 3.780618 4.898742 4.108688 3.839624 26 O 4.768685 3.454062 4.991669 3.565062 2.570541 27 S 3.582351 3.372421 4.861713 4.343711 3.759190 28 S 4.472414 3.197467 4.949776 4.064579 3.074893 29 O 5.008411 4.627745 6.195785 5.584490 4.859829 30 O 5.727651 4.518075 6.290959 5.339073 4.300946 31 F 3.235048 2.889507 4.168921 5.051410 4.606758 32 F 4.322718 2.709922 4.333179 4.841276 4.056521 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468604 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863900 1.527308 2.162034 2.144258 0.000000 21 H 3.253436 2.170681 3.073360 2.496529 1.093471 22 H 3.849567 2.170962 2.501553 2.478254 1.093314 23 H 2.694984 2.180084 2.528046 3.066693 1.094585 24 N 4.150333 3.526139 4.572853 3.130062 3.810853 25 O 5.118175 3.400532 4.232262 2.534757 3.525584 26 O 4.007814 4.664950 5.610611 4.758590 4.951549 27 S 5.354674 4.126580 5.100939 3.402128 4.273284 28 S 4.781947 4.789662 5.823230 4.581787 5.014203 29 O 6.522106 5.378392 6.384050 4.733083 5.229287 30 O 6.008322 5.909965 6.986192 5.676157 5.850575 31 F 6.123815 4.971656 5.806726 4.087196 5.513664 32 F 5.634067 5.627686 6.555996 5.235432 6.190969 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769661 1.769566 0.000000 24 N 3.105447 4.473791 4.567242 0.000000 25 O 3.088054 3.557156 4.591939 2.459563 0.000000 26 O 4.306411 5.916706 5.243771 2.454108 4.879628 27 S 3.574207 4.577842 5.226350 1.595377 1.445580 28 S 4.224266 5.808509 5.557417 1.592942 3.977929 29 O 4.357491 5.452990 6.115046 2.591075 2.510071 30 O 4.898665 6.543883 6.376760 2.592602 4.561719 31 F 4.991672 5.815121 6.491769 2.521362 2.442074 32 F 5.542153 6.942322 6.821347 2.527743 4.587019 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447824 2.814715 0.000000 29 O 4.565359 1.448558 3.226295 0.000000 30 O 2.510710 3.247581 1.447942 2.978048 0.000000 31 F 4.571369 1.650077 3.384058 2.437437 3.929647 32 F 2.442411 3.364027 1.652744 3.841989 2.439297 31 32 31 F 0.000000 32 F 3.076487 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.627946 -0.452155 0.369280 2 6 0 2.733257 -2.198961 -0.060521 3 1 0 1.750350 -2.545155 -0.386563 4 1 0 3.452800 -2.335774 -0.869949 5 1 0 3.053270 -2.770825 0.812627 6 6 0 4.261977 0.142929 0.849890 7 1 0 4.931328 0.114289 -0.011765 8 1 0 4.187308 1.168009 1.216927 9 1 0 4.661824 -0.493117 1.641859 10 6 0 1.520350 -0.269198 1.782797 11 1 0 1.316512 0.785418 1.968763 12 1 0 0.588176 -0.796953 1.594917 13 1 0 2.009494 -0.700109 2.658947 14 6 0 2.052901 0.471877 -1.079266 15 1 0 1.109977 0.015114 -1.381684 16 1 0 2.783821 0.273227 -1.869863 17 6 0 1.880520 1.977480 -0.846355 18 1 0 2.859748 2.439561 -0.688662 19 1 0 1.291521 2.152614 0.055981 20 6 0 1.175308 2.637358 -2.029531 21 1 0 0.183131 2.203202 -2.180438 22 1 0 1.048550 3.709480 -1.856838 23 1 0 1.743954 2.509695 -2.956062 24 7 0 -1.038591 0.087260 -0.263674 25 8 0 -1.175640 2.391241 0.586231 26 8 0 -0.500265 -1.987072 -1.459499 27 16 0 -1.931879 1.161860 0.506065 28 16 0 -1.560930 -1.350858 -0.706893 29 8 0 -3.341454 1.191477 0.173588 30 8 0 -2.932226 -1.437863 -1.163525 31 9 0 -1.910991 0.580100 2.050045 32 9 0 -1.576240 -2.176145 0.724969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015226 0.2832953 0.2394819 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1472612282 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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 on. Nuclear repulsion after empirical dispersion term = 1849.0760880052 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: eps=12.00 epsinf=2.190 SurfaceTensionAtInterface=44.6 HBondAcidity=0.960 HBondBasicity=0.354 CarbonAromaticity=0.0 ElectronegativeHalogenicity=0.438 --- end of non-standard input. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0997342032 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519773513. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2432 739. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 5.85D-13 for 2434 2301. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405933 A.U. after 14 cycles NFock= 14 Conv=0.83D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 408 NAE= 78 NBE= 78 NFC= 0 NFV= 0 NROrb= 408 NOA= 78 NOB= 78 NVA= 330 NVB= 330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.0000, EpsInf= 2.1900) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.0000, EpsInf= 2.1900) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3519220834. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.60D-14 1.01D-09 XBig12= 1.05D+02 2.76D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.60D-14 1.01D-09 XBig12= 2.98D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 2.60D-14 1.01D-09 XBig12= 3.48D-01 6.68D-02. 96 vectors produced by pass 3 Test12= 2.60D-14 1.01D-09 XBig12= 1.32D-03 4.30D-03. 96 vectors produced by pass 4 Test12= 2.60D-14 1.01D-09 XBig12= 4.28D-06 1.97D-04. 78 vectors produced by pass 5 Test12= 2.60D-14 1.01D-09 XBig12= 1.16D-08 9.88D-06. 14 vectors produced by pass 6 Test12= 2.60D-14 1.01D-09 XBig12= 1.29D-11 3.17D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.01D-09 XBig12= 1.31D-14 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 575 with 99 vectors. Isotropic polarizability for W= 0.000000 185.17 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12490 -89.12383 -77.12232 -24.70183 -24.70035 Alpha occ. eigenvalues -- -19.15016 -19.14996 -19.14877 -19.14805 -14.34704 Alpha occ. eigenvalues -- -10.18688 -10.18620 -10.18502 -10.18422 -10.17226 Alpha occ. eigenvalues -- -10.15362 -8.18282 -8.18170 -6.61751 -6.14746 Alpha occ. eigenvalues -- -6.14631 -6.14441 -6.14394 -6.14331 -6.14284 Alpha occ. eigenvalues -- -4.77796 -4.77791 -4.77760 -1.25440 -1.24743 Alpha occ. eigenvalues -- -1.14139 -1.13070 -1.05266 -1.04902 -0.95188 Alpha occ. eigenvalues -- -0.83138 -0.78131 -0.73887 -0.72253 -0.72137 Alpha occ. eigenvalues -- -0.69599 -0.63925 -0.60357 -0.59961 -0.55776 Alpha occ. eigenvalues -- -0.55198 -0.53252 -0.52386 -0.50405 -0.48432 Alpha occ. eigenvalues -- -0.47584 -0.47169 -0.45816 -0.45545 -0.45284 Alpha occ. eigenvalues -- -0.44986 -0.44252 -0.43253 -0.42746 -0.42121 Alpha occ. eigenvalues -- -0.41838 -0.40967 -0.40518 -0.40082 -0.39539 Alpha occ. eigenvalues -- -0.39342 -0.38929 -0.37356 -0.36779 -0.36635 Alpha occ. eigenvalues -- -0.35115 -0.34645 -0.34337 -0.34080 -0.33575 Alpha occ. eigenvalues -- -0.33157 -0.32269 -0.30658 Alpha virt. eigenvalues -- -0.01236 0.00558 0.03466 0.04501 0.04806 Alpha virt. eigenvalues -- 0.05394 0.05618 0.06046 0.06332 0.06954 Alpha virt. eigenvalues -- 0.08308 0.09089 0.09823 0.10249 0.10657 Alpha virt. eigenvalues -- 0.11198 0.11773 0.12192 0.12684 0.12913 Alpha virt. eigenvalues -- 0.13555 0.13951 0.14909 0.15048 0.15987 Alpha virt. eigenvalues -- 0.16469 0.17343 0.18917 0.19277 0.20536 Alpha virt. eigenvalues -- 0.20963 0.21408 0.22872 0.23115 0.24717 Alpha virt. eigenvalues -- 0.24985 0.25453 0.26409 0.27044 0.28286 Alpha virt. eigenvalues -- 0.29974 0.32978 0.34324 0.34744 0.35042 Alpha virt. eigenvalues -- 0.36724 0.39069 0.41384 0.41966 0.43301 Alpha virt. eigenvalues -- 0.45312 0.46151 0.46604 0.47671 0.49619 Alpha virt. eigenvalues -- 0.50894 0.53824 0.54123 0.54879 0.55827 Alpha virt. eigenvalues -- 0.56814 0.57479 0.57763 0.58367 0.58672 Alpha virt. eigenvalues -- 0.59515 0.59925 0.60285 0.60612 0.61600 Alpha virt. eigenvalues -- 0.61927 0.62524 0.63240 0.63833 0.64697 Alpha virt. eigenvalues -- 0.64878 0.65819 0.66154 0.67189 0.69221 Alpha virt. eigenvalues -- 0.69728 0.69964 0.71529 0.74292 0.74668 Alpha virt. eigenvalues -- 0.78799 0.79293 0.80626 0.82433 0.83038 Alpha virt. eigenvalues -- 0.83650 0.84247 0.85244 0.86307 0.86796 Alpha virt. eigenvalues -- 0.87850 0.88193 0.89483 0.89929 0.90641 Alpha virt. eigenvalues -- 0.92733 0.93287 0.94562 0.96627 0.98030 Alpha virt. eigenvalues -- 0.99337 1.00737 1.01845 1.02773 1.03303 Alpha virt. eigenvalues -- 1.04339 1.05812 1.06728 1.06935 1.08709 Alpha virt. eigenvalues -- 1.09371 1.10799 1.12081 1.12693 1.14302 Alpha virt. eigenvalues -- 1.15320 1.16736 1.19019 1.19118 1.20839 Alpha virt. eigenvalues -- 1.24405 1.26135 1.27166 1.28268 1.30590 Alpha virt. eigenvalues -- 1.35717 1.37675 1.38919 1.41463 1.42790 Alpha virt. eigenvalues -- 1.43612 1.45023 1.45744 1.47506 1.49711 Alpha virt. eigenvalues -- 1.51271 1.51759 1.52188 1.52897 1.53367 Alpha virt. eigenvalues -- 1.53742 1.54952 1.55748 1.56780 1.57632 Alpha virt. eigenvalues -- 1.58306 1.59400 1.61485 1.62478 1.63195 Alpha virt. eigenvalues -- 1.64643 1.66309 1.67196 1.68600 1.69552 Alpha virt. eigenvalues -- 1.70867 1.71738 1.72512 1.73143 1.73754 Alpha virt. eigenvalues -- 1.74857 1.75902 1.78205 1.79216 1.79582 Alpha virt. eigenvalues -- 1.81741 1.84827 1.85724 1.87840 1.88303 Alpha virt. eigenvalues -- 1.89902 1.92530 1.93716 1.94741 1.97948 Alpha virt. eigenvalues -- 2.00287 2.00777 2.03049 2.06731 2.08173 Alpha virt. eigenvalues -- 2.10186 2.11803 2.12552 2.13539 2.15881 Alpha virt. eigenvalues -- 2.16981 2.17214 2.18880 2.21876 2.23019 Alpha virt. eigenvalues -- 2.23883 2.29443 2.30478 2.33225 2.35017 Alpha virt. eigenvalues -- 2.36869 2.37961 2.41385 2.41678 2.44109 Alpha virt. eigenvalues -- 2.44944 2.45943 2.46673 2.47054 2.47614 Alpha virt. eigenvalues -- 2.48164 2.49602 2.51409 2.53795 2.54759 Alpha virt. eigenvalues -- 2.55976 2.56404 2.58628 2.59943 2.60808 Alpha virt. eigenvalues -- 2.61483 2.62079 2.63445 2.66090 2.70153 Alpha virt. eigenvalues -- 2.70763 2.73032 2.74690 2.77839 2.78169 Alpha virt. eigenvalues -- 2.78329 2.78585 2.79389 2.79479 2.80468 Alpha virt. eigenvalues -- 2.80969 2.83152 2.83832 2.84667 2.85358 Alpha virt. eigenvalues -- 2.88796 2.95287 2.95478 2.96299 2.97469 Alpha virt. eigenvalues -- 2.97482 2.98464 3.03856 3.08057 3.09225 Alpha virt. eigenvalues -- 3.10322 3.26423 3.32925 3.33083 3.36223 Alpha virt. eigenvalues -- 3.37902 3.39648 3.47797 3.49239 3.68879 Alpha virt. eigenvalues -- 3.71048 3.71480 3.72077 3.73777 3.75153 Alpha virt. eigenvalues -- 3.75263 3.75709 3.76077 3.76207 3.76934 Alpha virt. eigenvalues -- 3.78673 3.79541 3.80588 3.81261 3.81966 Alpha virt. eigenvalues -- 3.82633 3.84096 3.86597 3.99018 4.04680 Alpha virt. eigenvalues -- 4.07521 4.12574 4.16868 4.25585 4.74906 Alpha virt. eigenvalues -- 4.79183 4.80640 4.84451 4.86481 4.87454 Alpha virt. eigenvalues -- 4.88718 4.90326 4.97321 5.00828 5.16372 Alpha virt. eigenvalues -- 5.18648 6.07281 6.10133 6.10648 6.11783 Alpha virt. eigenvalues -- 6.12922 6.14352 7.12266 7.79779 7.89781 Alpha virt. eigenvalues -- 13.98841 13.99103 14.02020 17.12370 17.14572 Alpha virt. eigenvalues -- 17.21105 17.31598 17.36243 17.43496 23.83409 Alpha virt. eigenvalues -- 23.87004 23.88253 23.88779 23.89677 23.94212 Alpha virt. eigenvalues -- 35.30626 49.75858 49.77378 49.79709 49.80968 Alpha virt. eigenvalues -- 66.69091 66.70065 163.25368 188.81906 188.93528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.251104 0.354666 -0.023181 -0.022629 -0.026520 0.333026 2 C 0.354666 5.159938 0.384166 0.387156 0.387851 -0.049306 3 H -0.023181 0.384166 0.457087 -0.010249 -0.009759 0.003302 4 H -0.022629 0.387156 -0.010249 0.473022 -0.010981 -0.002007 5 H -0.026520 0.387851 -0.009759 -0.010981 0.477323 -0.002111 6 C 0.333026 -0.049306 0.003302 -0.002007 -0.002111 5.157806 7 H -0.029961 -0.002004 -0.000021 0.000576 -0.000111 0.389790 8 H -0.029616 0.003261 -0.000133 0.000007 -0.000063 0.390207 9 H -0.030767 -0.003151 0.000031 -0.000112 0.000753 0.392012 10 C 0.343933 -0.049129 -0.002250 0.003500 -0.002193 -0.054534 11 H -0.025803 0.003193 0.000036 -0.000139 -0.000027 -0.001209 12 H -0.028187 -0.003043 0.001002 0.000058 -0.000272 0.003034 13 H -0.026477 -0.002222 -0.000191 -0.000096 0.000308 -0.003565 14 C 0.334687 -0.048164 -0.002408 -0.002038 0.003442 -0.051719 15 H -0.038461 -0.002117 0.000725 -0.000132 0.000035 0.003373 16 H -0.031783 -0.002215 0.000036 0.000812 -0.000020 -0.004029 17 C -0.056223 0.002979 0.000031 0.000001 -0.000154 -0.000899 18 H -0.009266 -0.000053 -0.000011 -0.000004 0.000001 0.002087 19 H -0.010084 0.000079 0.000022 0.000002 -0.000005 -0.000956 20 C 0.009371 -0.000128 -0.000009 -0.000006 0.000007 -0.000178 21 H -0.000038 -0.000003 -0.000003 0.000000 0.000000 0.000001 22 H -0.000853 0.000005 0.000000 0.000000 0.000000 0.000016 23 H -0.000180 0.000000 0.000001 0.000003 0.000000 -0.000013 24 N -0.003547 -0.000173 -0.000559 -0.000024 -0.000038 -0.000015 25 O -0.000378 0.000000 0.000000 0.000000 0.000000 0.000002 26 O 0.009385 -0.005448 0.011118 0.000054 0.000031 0.000003 27 S -0.000472 -0.000019 0.000036 -0.000003 -0.000003 -0.000016 28 S 0.002059 -0.000024 -0.001401 0.000021 0.000041 -0.000022 29 O 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000123 -0.000001 -0.000031 0.000000 0.000000 0.000000 31 F -0.001667 0.000001 0.000003 0.000000 0.000000 0.000000 32 F 0.000318 -0.000068 0.000265 -0.000003 -0.000018 0.000000 7 8 9 10 11 12 1 P -0.029961 -0.029616 -0.030767 0.343933 -0.025803 -0.028187 2 C -0.002004 0.003261 -0.003151 -0.049129 0.003193 -0.003043 3 H -0.000021 -0.000133 0.000031 -0.002250 0.000036 0.001002 4 H 0.000576 0.000007 -0.000112 0.003500 -0.000139 0.000058 5 H -0.000111 -0.000063 0.000753 -0.002193 -0.000027 -0.000272 6 C 0.389790 0.390207 0.392012 -0.054534 -0.001209 0.003034 7 H 0.475001 -0.010333 -0.009672 0.003320 -0.000056 -0.000166 8 H -0.010333 0.472067 -0.010701 -0.002244 0.000743 0.000014 9 H -0.009672 -0.010701 0.475806 -0.002457 -0.000194 -0.000106 10 C 0.003320 -0.002244 -0.002457 5.167765 0.387688 0.375647 11 H -0.000056 0.000743 -0.000194 0.387688 0.464665 -0.008506 12 H -0.000166 0.000014 -0.000106 0.375647 -0.008506 0.488358 13 H 0.000077 -0.000066 0.000673 0.390888 -0.011462 -0.012770 14 C -0.002299 -0.002355 0.003286 -0.047203 -0.003019 -0.002279 15 H 0.000005 -0.000117 -0.000171 -0.002871 -0.000203 0.000137 16 H 0.000639 -0.000154 -0.000081 0.003255 0.000024 -0.000029 17 C 0.000139 0.001969 -0.000082 -0.001878 0.001338 0.000442 18 H 0.000571 0.000749 0.000137 -0.000145 -0.000131 -0.000040 19 H -0.000041 -0.000300 -0.000101 0.001661 0.002035 -0.000160 20 C -0.000040 -0.000032 0.000014 -0.000216 -0.000078 -0.000010 21 H -0.000001 0.000002 0.000001 0.000046 -0.000017 0.000039 22 H 0.000003 0.000005 -0.000001 0.000009 0.000017 -0.000001 23 H -0.000001 0.000000 -0.000002 -0.000006 -0.000005 0.000000 24 N 0.000000 0.000006 -0.000001 -0.004097 -0.001149 0.002649 25 O 0.000000 -0.000001 0.000000 -0.000305 0.002678 -0.000902 26 O 0.000002 0.000001 0.000001 -0.000411 0.000004 -0.001352 27 S -0.000001 -0.000006 -0.000001 -0.002206 0.001483 -0.004548 28 S 0.000002 0.000004 0.000001 -0.000870 -0.000133 -0.004703 29 O 0.000000 0.000000 0.000000 -0.000006 0.000012 -0.000062 30 O 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000017 31 F 0.000000 0.000000 0.000000 0.000446 0.001440 0.006344 32 F 0.000000 0.000000 0.000000 -0.002717 -0.000062 0.015098 13 14 15 16 17 18 1 P -0.026477 0.334687 -0.038461 -0.031783 -0.056223 -0.009266 2 C -0.002222 -0.048164 -0.002117 -0.002215 0.002979 -0.000053 3 H -0.000191 -0.002408 0.000725 0.000036 0.000031 -0.000011 4 H -0.000096 -0.002038 -0.000132 0.000812 0.000001 -0.000004 5 H 0.000308 0.003442 0.000035 -0.000020 -0.000154 0.000001 6 C -0.003565 -0.051719 0.003373 -0.004029 -0.000899 0.002087 7 H 0.000077 -0.002299 0.000005 0.000639 0.000139 0.000571 8 H -0.000066 -0.002355 -0.000117 -0.000154 0.001969 0.000749 9 H 0.000673 0.003286 -0.000171 -0.000081 -0.000082 0.000137 10 C 0.390888 -0.047203 -0.002871 0.003255 -0.001878 -0.000145 11 H -0.011462 -0.003019 -0.000203 0.000024 0.001338 -0.000131 12 H -0.012770 -0.002279 0.000137 -0.000029 0.000442 -0.000040 13 H 0.476932 0.003164 -0.000141 -0.000115 -0.000114 -0.000051 14 C 0.003164 5.322163 0.390850 0.393534 0.312263 -0.039557 15 H -0.000141 0.390850 0.486435 -0.013831 -0.028436 0.006233 16 H -0.000115 0.393534 -0.013831 0.490375 -0.025266 -0.005757 17 C -0.000114 0.312263 -0.028436 -0.025266 4.950038 0.410620 18 H -0.000051 -0.039557 0.006233 -0.005757 0.410620 0.573670 19 H 0.000048 -0.044445 -0.001875 0.007048 0.411963 -0.032538 20 C 0.000018 -0.052003 -0.008755 -0.004831 0.360284 -0.034559 21 H -0.000002 -0.008041 0.003644 -0.000579 -0.035313 0.008058 22 H -0.000002 0.008022 0.000404 0.000013 -0.030692 -0.004281 23 H 0.000000 -0.005746 -0.000822 0.004003 -0.037409 -0.006905 24 N 0.000322 -0.014147 -0.003649 0.000299 0.004401 0.000137 25 O 0.000002 0.000045 -0.000827 -0.000013 -0.006302 0.000101 26 O -0.000008 -0.004532 0.014325 -0.000056 0.000010 -0.000005 27 S 0.000189 0.000811 -0.000624 -0.000044 -0.001299 0.000059 28 S 0.000070 0.000443 -0.012452 0.000296 0.000245 -0.000014 29 O 0.000000 -0.000001 -0.000039 0.000000 -0.000006 0.000000 30 O 0.000000 0.000005 -0.000623 0.000001 0.000000 0.000000 31 F -0.000162 0.000006 0.000081 0.000000 -0.000001 0.000000 32 F -0.000091 -0.000002 -0.000582 0.000002 0.000001 0.000000 19 20 21 22 23 24 1 P -0.010084 0.009371 -0.000038 -0.000853 -0.000180 -0.003547 2 C 0.000079 -0.000128 -0.000003 0.000005 0.000000 -0.000173 3 H 0.000022 -0.000009 -0.000003 0.000000 0.000001 -0.000559 4 H 0.000002 -0.000006 0.000000 0.000000 0.000003 -0.000024 5 H -0.000005 0.000007 0.000000 0.000000 0.000000 -0.000038 6 C -0.000956 -0.000178 0.000001 0.000016 -0.000013 -0.000015 7 H -0.000041 -0.000040 -0.000001 0.000003 -0.000001 0.000000 8 H -0.000300 -0.000032 0.000002 0.000005 0.000000 0.000006 9 H -0.000101 0.000014 0.000001 -0.000001 -0.000002 -0.000001 10 C 0.001661 -0.000216 0.000046 0.000009 -0.000006 -0.004097 11 H 0.002035 -0.000078 -0.000017 0.000017 -0.000005 -0.001149 12 H -0.000160 -0.000010 0.000039 -0.000001 0.000000 0.002649 13 H 0.000048 0.000018 -0.000002 -0.000002 0.000000 0.000322 14 C -0.044445 -0.052003 -0.008041 0.008022 -0.005746 -0.014147 15 H -0.001875 -0.008755 0.003644 0.000404 -0.000822 -0.003649 16 H 0.007048 -0.004831 -0.000579 0.000013 0.004003 0.000299 17 C 0.411963 0.360284 -0.035313 -0.030692 -0.037409 0.004401 18 H -0.032538 -0.034559 0.008058 -0.004281 -0.006905 0.000137 19 H 0.559854 -0.036895 -0.007049 -0.005704 0.008505 -0.000051 20 C -0.036895 4.864674 0.405321 0.405183 0.405184 -0.001757 21 H -0.007049 0.405321 0.568810 -0.027204 -0.030600 0.005370 22 H -0.005704 0.405183 -0.027204 0.563705 -0.028735 0.000001 23 H 0.008505 0.405184 -0.030600 -0.028735 0.580960 -0.000011 24 N -0.000051 -0.001757 0.005370 0.000001 -0.000011 7.501601 25 O 0.010995 0.002958 0.002263 0.000378 0.000079 -0.055308 26 O -0.000029 0.000018 -0.000213 0.000000 0.000001 -0.058340 27 S -0.005398 0.001038 -0.002763 0.000305 0.000016 0.275803 28 S 0.000120 0.000453 -0.000397 0.000004 0.000022 0.276038 29 O -0.000034 0.000007 -0.000361 0.000001 0.000000 -0.057141 30 O 0.000000 0.000001 -0.000035 0.000000 0.000000 -0.056195 31 F -0.000468 0.000001 -0.000034 0.000001 0.000000 -0.041422 32 F 0.000002 0.000000 0.000002 0.000000 0.000000 -0.040472 25 26 27 28 29 30 1 P -0.000378 0.009385 -0.000472 0.002059 0.000018 0.000123 2 C 0.000000 -0.005448 -0.000019 -0.000024 0.000000 -0.000001 3 H 0.000000 0.011118 0.000036 -0.001401 0.000000 -0.000031 4 H 0.000000 0.000054 -0.000003 0.000021 0.000000 0.000000 5 H 0.000000 0.000031 -0.000003 0.000041 0.000000 0.000000 6 C 0.000002 0.000003 -0.000016 -0.000022 0.000000 0.000000 7 H 0.000000 0.000002 -0.000001 0.000002 0.000000 0.000000 8 H -0.000001 0.000001 -0.000006 0.000004 0.000000 0.000000 9 H 0.000000 0.000001 -0.000001 0.000001 0.000000 0.000000 10 C -0.000305 -0.000411 -0.002206 -0.000870 -0.000006 -0.000002 11 H 0.002678 0.000004 0.001483 -0.000133 0.000012 0.000001 12 H -0.000902 -0.001352 -0.004548 -0.004703 -0.000062 -0.000017 13 H 0.000002 -0.000008 0.000189 0.000070 0.000000 0.000000 14 C 0.000045 -0.004532 0.000811 0.000443 -0.000001 0.000005 15 H -0.000827 0.014325 -0.000624 -0.012452 -0.000039 -0.000623 16 H -0.000013 -0.000056 -0.000044 0.000296 0.000000 0.000001 17 C -0.006302 0.000010 -0.001299 0.000245 -0.000006 0.000000 18 H 0.000101 -0.000005 0.000059 -0.000014 0.000000 0.000000 19 H 0.010995 -0.000029 -0.005398 0.000120 -0.000034 0.000000 20 C 0.002958 0.000018 0.001038 0.000453 0.000007 0.000001 21 H 0.002263 -0.000213 -0.002763 -0.000397 -0.000361 -0.000035 22 H 0.000378 0.000000 0.000305 0.000004 0.000001 0.000000 23 H 0.000079 0.000001 0.000016 0.000022 0.000000 0.000000 24 N -0.055308 -0.058340 0.275803 0.276038 -0.057141 -0.056195 25 O 8.176754 -0.000008 0.460270 -0.001195 -0.045140 -0.000022 26 O -0.000008 8.187750 -0.001786 0.445123 -0.000020 -0.044760 27 S 0.460270 -0.001786 13.406207 -0.014651 0.475662 0.000300 28 S -0.001195 0.445123 -0.014651 13.443186 0.001496 0.474438 29 O -0.045140 -0.000020 0.475662 0.001496 8.159610 0.000417 30 O -0.000022 -0.044760 0.000300 0.474438 0.000417 8.152145 31 F -0.036284 -0.000008 0.157709 0.000332 -0.036798 -0.000077 32 F -0.000008 -0.035450 0.001346 0.145495 -0.000114 -0.036215 31 32 1 P -0.001667 0.000318 2 C 0.000001 -0.000068 3 H 0.000003 0.000265 4 H 0.000000 -0.000003 5 H 0.000000 -0.000018 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000446 -0.002717 11 H 0.001440 -0.000062 12 H 0.006344 0.015098 13 H -0.000162 -0.000091 14 C 0.000006 -0.000002 15 H 0.000081 -0.000582 16 H 0.000000 0.000002 17 C -0.000001 0.000001 18 H 0.000000 0.000000 19 H -0.000468 0.000002 20 C 0.000001 0.000000 21 H -0.000034 0.000002 22 H 0.000001 0.000000 23 H 0.000000 0.000000 24 N -0.041422 -0.040472 25 O -0.036284 -0.000008 26 O -0.000008 -0.035450 27 S 0.157709 0.001346 28 S 0.000332 0.145495 29 O -0.036798 -0.000114 30 O -0.000077 -0.036215 31 F 9.293473 0.000297 32 F 0.000297 9.296458 Mulliken charges: 1 1 P 0.757402 2 C -0.516028 3 H 0.192346 4 H 0.183209 5 H 0.182484 6 C -0.504079 7 H 0.184582 8 H 0.187085 9 H 0.184885 10 C -0.502418 11 H 0.186836 12 H 0.174332 13 H 0.184842 14 C -0.442763 15 H 0.210478 16 H 0.188469 17 C -0.232648 18 H 0.130897 19 H 0.143799 20 C -0.315036 21 H 0.119099 22 H 0.119400 23 H 0.111662 24 N -0.728531 25 O -0.509833 26 O -0.515401 27 S 1.252607 28 S 1.245973 29 O -0.497500 30 O -0.489454 31 F -0.343212 32 F -0.343482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.757402 2 C 0.042010 6 C 0.052473 10 C 0.043592 14 C -0.043816 17 C 0.042047 20 C 0.035125 24 N -0.728531 25 O -0.509833 26 O -0.515401 27 S 1.252607 28 S 1.245973 29 O -0.497500 30 O -0.489454 31 F -0.343212 32 F -0.343482 APT charges: 1 1 P 1.699063 2 C -0.395187 3 H 0.089918 4 H 0.061677 5 H 0.052328 6 C -0.374676 7 H 0.059443 8 H 0.064348 9 H 0.057572 10 C -0.383668 11 H 0.073785 12 H 0.079439 13 H 0.053033 14 C -0.280218 15 H 0.074397 16 H 0.008420 17 C 0.136805 18 H -0.041071 19 H 0.004649 20 C 0.088415 21 H -0.021438 22 H -0.034840 23 H -0.032392 24 N -1.511226 25 O -1.063247 26 O -1.086754 27 S 3.197728 28 S 3.208929 29 O -1.028679 30 O -1.031284 31 F -0.859524 32 F -0.865744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.699063 2 C -0.191265 6 C -0.193313 10 C -0.177411 14 C -0.197400 17 C 0.100382 20 C -0.000255 24 N -1.511226 25 O -1.063247 26 O -1.086754 27 S 3.197728 28 S 3.208929 29 O -1.028679 30 O -1.031284 31 F -0.859524 32 F -0.865744 Electronic spatial extent (au): = 4992.2235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.0398 Y= -1.3587 Z= 2.3216 Tot= 20.2195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7793 YY= -127.4250 ZZ= -117.7760 XY= -4.7546 XZ= 3.8421 YZ= -7.6236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5475 YY= -10.0983 ZZ= -0.4492 XY= -4.7546 XZ= 3.8421 YZ= -7.6236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 192.5936 YYY= -25.3727 ZZZ= 23.4116 XYY= 31.4398 XXY= -21.9513 XXZ= 27.1566 XZZ= 18.7001 YZZ= 1.1275 YYZ= 11.0402 XYZ= 4.9904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3467.1017 YYYY= -1778.5212 ZZZZ= -949.2398 XXXY= -42.4737 XXXZ= -9.0656 YYYX= -10.3776 YYYZ= -12.1426 ZZZX= 4.3565 ZZZY= -3.8516 XXYY= -889.4189 XXZZ= -726.7770 YYZZ= -461.8166 XXYZ= -24.1816 YYXZ= -0.8113 ZZXY= -20.8703 N-N= 1.849099734203D+03 E-N=-8.268408668043D+03 KE= 1.927560065870D+03 Exact polarizability: 190.315 -3.419 193.899 0.924 5.367 171.288 Approx polarizability: 214.131 -0.091 209.069 0.032 7.544 192.110 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -21.1723 -6.9986 -0.0021 0.0005 0.0028 12.5135 Low frequencies --- 26.5438 35.9252 41.6143 Diagonal vibrational polarizability: 160.9606845 155.3110988 94.3458942 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 -- 25.7911 33.8437 41.3473 Red. masses -- 5.8544 10.0797 9.8810 Frc consts -- 0.0023 0.0068 0.0100 IR Inten -- 1.6710 0.8666 0.7663 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.02 -0.04 -0.03 0.04 0.07 -0.05 0.03 0.04 2 6 0.04 0.06 -0.16 -0.11 0.01 0.16 -0.09 0.03 0.02 3 1 0.06 0.08 -0.22 -0.10 0.06 0.08 -0.08 0.07 -0.04 4 1 0.07 0.12 -0.15 -0.05 -0.07 0.22 -0.04 0.01 0.06 5 1 0.01 -0.01 -0.19 -0.22 0.03 0.21 -0.16 0.00 0.03 6 6 0.02 0.01 0.00 -0.01 -0.01 0.06 -0.04 -0.03 0.10 7 1 0.01 0.08 -0.01 -0.01 -0.07 0.06 -0.02 -0.03 0.12 8 1 0.02 -0.02 0.08 0.03 0.01 0.01 -0.03 -0.03 0.11 9 1 0.04 -0.05 -0.06 -0.04 0.01 0.09 -0.09 -0.05 0.10 10 6 0.03 -0.07 -0.02 -0.04 0.17 0.05 -0.09 0.05 0.00 11 1 0.03 -0.08 0.04 0.04 0.19 0.01 -0.07 0.05 -0.01 12 1 0.02 -0.05 -0.05 -0.07 0.22 0.07 -0.09 0.06 -0.02 13 1 0.03 -0.13 -0.05 -0.07 0.17 0.07 -0.12 0.05 0.02 14 6 0.00 0.11 0.03 0.02 -0.02 0.02 0.02 0.06 0.04 15 1 -0.05 0.18 0.07 0.02 -0.01 0.02 -0.01 0.12 0.03 16 1 -0.05 0.09 -0.02 0.03 -0.07 0.04 0.01 0.02 0.04 17 6 0.12 0.11 0.10 0.04 0.00 -0.07 0.11 0.07 0.04 18 1 0.16 0.03 0.10 0.04 0.00 -0.09 0.14 0.00 0.08 19 1 0.15 0.11 0.12 0.04 0.06 -0.07 0.09 0.10 0.02 20 6 0.16 0.22 0.13 0.04 -0.06 -0.10 0.20 0.13 0.02 21 1 0.13 0.29 0.11 0.03 -0.05 -0.07 0.17 0.21 -0.02 22 1 0.23 0.22 0.19 0.06 -0.05 -0.16 0.28 0.14 0.03 23 1 0.15 0.22 0.13 0.03 -0.12 -0.10 0.22 0.10 0.04 24 7 -0.03 -0.07 -0.02 -0.02 -0.01 -0.05 -0.04 -0.02 -0.11 25 8 0.08 -0.05 -0.05 0.11 -0.06 0.09 -0.10 0.04 -0.28 26 8 -0.11 -0.13 0.04 -0.19 0.11 -0.34 -0.09 -0.05 -0.07 27 16 0.00 0.00 -0.07 0.03 -0.01 0.00 0.01 -0.04 -0.02 28 16 -0.07 -0.08 0.07 -0.04 0.00 -0.04 -0.06 -0.03 -0.05 29 8 0.02 0.09 -0.14 0.04 0.11 -0.02 -0.07 -0.23 0.29 30 8 -0.09 -0.09 0.14 -0.15 -0.05 0.29 -0.08 -0.04 0.01 31 9 -0.11 0.02 -0.06 -0.04 -0.10 -0.03 0.41 0.09 0.03 32 9 0.00 -0.02 0.10 0.36 -0.12 -0.10 -0.01 0.00 -0.03 4 5 6 A A A Frequencies -- 49.6031 57.6013 80.9167 Red. masses -- 7.8973 4.0075 6.4463 Frc consts -- 0.0114 0.0078 0.0249 IR Inten -- 3.1136 3.3511 16.1878 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.11 0.02 0.07 0.01 0.03 0.20 0.00 0.02 2 6 -0.08 0.08 0.13 0.26 0.04 -0.03 0.10 -0.02 0.09 3 1 -0.09 0.10 0.15 0.31 -0.01 -0.13 0.07 0.02 0.13 4 1 -0.08 0.00 0.14 0.33 0.13 0.02 0.06 -0.09 0.07 5 1 -0.10 0.12 0.16 0.22 0.02 -0.04 0.10 0.00 0.10 6 6 0.03 0.07 -0.04 -0.02 0.16 0.15 0.26 -0.05 -0.10 7 1 0.01 0.01 -0.05 0.04 0.24 0.19 0.19 -0.12 -0.15 8 1 0.07 0.10 -0.09 -0.14 0.15 0.16 0.33 -0.03 -0.14 9 1 0.02 0.10 -0.02 -0.02 0.19 0.17 0.28 -0.04 -0.11 10 6 0.02 0.23 0.02 -0.03 -0.14 -0.02 0.22 0.10 0.03 11 1 0.12 0.25 0.01 -0.12 -0.16 -0.01 0.33 0.12 0.05 12 1 -0.03 0.31 0.01 0.03 -0.21 -0.09 0.16 0.22 -0.02 13 1 -0.03 0.19 0.02 -0.04 -0.12 -0.01 0.14 0.02 0.03 14 6 0.01 0.05 -0.02 0.05 -0.03 0.02 0.11 -0.03 0.04 15 1 -0.03 0.08 0.04 0.08 -0.10 0.01 0.10 -0.06 0.10 16 1 -0.03 -0.03 -0.03 0.07 0.00 0.03 0.06 -0.02 -0.01 17 6 0.09 0.07 -0.11 -0.06 -0.04 -0.01 0.08 -0.04 0.04 18 1 0.11 0.03 -0.16 -0.09 0.03 -0.01 0.08 -0.01 0.02 19 1 0.12 0.16 -0.10 -0.07 -0.07 -0.01 0.09 -0.04 0.04 20 6 0.09 0.04 -0.13 -0.09 -0.11 -0.03 0.05 -0.05 0.05 21 1 0.06 0.08 -0.08 -0.06 -0.19 -0.03 0.06 -0.07 0.06 22 1 0.15 0.06 -0.18 -0.18 -0.12 -0.05 0.03 -0.06 0.05 23 1 0.05 -0.04 -0.13 -0.08 -0.09 -0.02 0.04 -0.04 0.04 24 7 0.02 -0.10 0.04 -0.02 0.00 -0.05 -0.09 0.01 0.01 25 8 0.17 -0.13 0.13 0.06 -0.01 -0.01 -0.16 0.02 -0.03 26 8 -0.06 -0.13 0.05 -0.12 -0.04 -0.04 -0.08 0.05 -0.05 27 16 0.08 -0.07 0.06 0.03 0.01 -0.01 -0.13 0.00 0.00 28 16 -0.07 -0.05 -0.03 -0.08 0.01 -0.02 -0.08 0.02 -0.02 29 8 0.09 0.05 0.03 0.02 0.05 0.04 -0.13 -0.06 0.02 30 8 -0.04 0.09 -0.17 -0.09 0.05 0.02 -0.08 0.02 -0.02 31 9 0.00 -0.14 0.03 0.06 -0.01 -0.01 -0.09 0.03 0.01 32 9 -0.29 -0.07 -0.05 -0.06 0.02 -0.01 -0.06 -0.02 -0.05 7 8 9 A A A Frequencies -- 90.9230 99.4171 124.4792 Red. masses -- 4.0157 12.8542 2.8028 Frc consts -- 0.0196 0.0749 0.0256 IR Inten -- 0.8301 1.6104 0.6733 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.03 0.02 -0.01 -0.02 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.04 0.01 -0.03 0.02 0.08 -0.05 0.14 3 1 0.14 -0.04 -0.11 0.01 -0.02 0.01 0.09 -0.16 0.23 4 1 0.17 0.04 0.00 0.02 -0.06 0.04 0.04 -0.06 0.11 5 1 0.07 0.00 -0.03 -0.02 -0.01 0.04 0.19 0.07 0.17 6 6 -0.07 0.08 0.06 0.00 -0.04 0.07 -0.05 0.15 -0.18 7 1 -0.03 0.15 0.09 0.07 -0.11 0.12 -0.17 0.26 -0.28 8 1 -0.15 0.06 0.09 0.01 -0.02 0.00 -0.11 0.14 -0.14 9 1 -0.07 0.07 0.05 -0.09 -0.01 0.14 0.15 0.18 -0.26 10 6 -0.07 -0.07 -0.07 -0.06 0.04 -0.09 0.04 -0.04 0.07 11 1 -0.19 -0.08 -0.14 -0.03 0.05 -0.11 -0.02 -0.05 0.05 12 1 -0.01 -0.18 -0.06 -0.06 0.06 -0.14 0.06 -0.11 0.13 13 1 -0.04 0.04 -0.03 -0.13 0.03 -0.06 0.11 0.01 0.05 14 6 0.01 -0.04 -0.05 0.09 -0.01 -0.05 -0.15 -0.08 0.02 15 1 -0.02 0.01 -0.02 0.09 0.00 -0.08 -0.20 -0.02 0.10 16 1 -0.01 -0.11 -0.06 0.11 -0.02 -0.03 -0.22 -0.13 -0.04 17 6 0.12 -0.02 -0.10 0.10 -0.01 -0.05 -0.01 -0.07 0.05 18 1 0.14 -0.09 -0.05 0.10 -0.02 -0.03 0.03 -0.17 0.08 19 1 0.06 0.05 -0.15 0.08 -0.01 -0.07 -0.01 -0.05 0.05 20 6 0.26 0.02 -0.17 0.13 0.00 -0.06 0.08 0.05 0.07 21 1 0.22 0.14 -0.21 0.10 0.06 -0.05 0.03 0.18 0.04 22 1 0.40 0.04 -0.23 0.20 0.02 -0.08 0.21 0.06 0.11 23 1 0.30 -0.10 -0.14 0.12 -0.05 -0.06 0.08 0.02 0.08 24 7 -0.03 0.00 0.10 -0.09 0.19 -0.33 -0.01 0.01 -0.04 25 8 -0.07 0.00 0.05 -0.09 -0.02 0.23 0.02 0.00 0.00 26 8 0.04 0.08 0.01 0.03 -0.05 0.12 0.00 0.01 -0.02 27 16 -0.06 0.00 0.06 -0.07 -0.02 -0.01 0.01 0.01 -0.01 28 16 0.01 0.01 0.02 0.00 0.06 -0.01 0.00 0.01 -0.02 29 8 -0.05 -0.02 0.03 -0.09 0.03 0.10 0.00 0.02 0.01 30 8 0.02 0.01 0.00 0.00 -0.13 0.03 0.00 -0.01 -0.01 31 9 -0.10 0.03 0.08 0.04 -0.41 -0.16 0.03 -0.02 -0.02 32 9 0.01 -0.07 -0.02 0.04 0.40 0.19 0.01 0.02 -0.01 10 11 12 A A A Frequencies -- 140.6109 153.9080 169.8140 Red. masses -- 1.7796 1.7583 4.0805 Frc consts -- 0.0207 0.0245 0.0693 IR Inten -- 0.0670 1.1427 1.5537 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.01 -0.01 0.01 0.06 0.01 0.00 0.03 2 6 0.02 -0.01 0.03 -0.03 0.05 -0.09 0.00 0.03 -0.05 3 1 0.04 -0.02 -0.02 -0.02 0.12 -0.21 -0.07 -0.05 0.24 4 1 0.07 -0.03 0.07 0.03 0.10 -0.04 -0.24 0.12 -0.29 5 1 -0.03 0.00 0.06 -0.14 -0.06 -0.12 0.34 0.02 -0.18 6 6 -0.02 0.02 0.02 0.03 -0.03 -0.02 0.02 -0.02 0.01 7 1 -0.01 0.03 0.04 -0.13 0.31 -0.16 0.09 -0.27 0.07 8 1 -0.05 0.01 0.03 0.03 -0.16 0.34 0.08 0.07 -0.23 9 1 -0.03 0.02 0.03 0.23 -0.28 -0.32 -0.09 0.13 0.19 10 6 -0.03 0.00 -0.03 0.05 -0.06 0.11 0.02 -0.03 0.04 11 1 -0.04 0.00 -0.04 -0.02 -0.07 0.09 0.18 -0.02 0.17 12 1 -0.03 -0.01 -0.04 0.08 -0.13 0.16 -0.06 0.14 -0.06 13 1 -0.05 0.01 -0.02 0.13 0.00 0.10 -0.07 -0.24 -0.01 14 6 0.00 -0.02 -0.02 -0.06 0.02 0.08 -0.04 0.02 0.06 15 1 -0.08 0.07 0.08 -0.10 0.05 0.17 -0.06 0.01 0.10 16 1 -0.09 -0.14 -0.07 -0.13 -0.07 0.05 -0.08 0.00 0.03 17 6 0.18 0.01 -0.07 0.02 0.04 -0.03 -0.03 0.02 0.01 18 1 0.27 -0.06 -0.37 0.05 0.01 -0.12 -0.04 0.02 0.02 19 1 0.45 0.13 0.09 0.07 0.15 -0.02 -0.06 0.05 -0.01 20 6 -0.11 -0.01 0.09 0.00 -0.06 -0.08 0.01 -0.04 -0.05 21 1 -0.19 0.08 0.42 -0.04 -0.02 0.02 0.02 -0.05 -0.08 22 1 0.05 0.02 0.05 0.07 -0.03 -0.22 0.00 -0.03 -0.11 23 1 -0.40 -0.13 -0.07 -0.05 -0.22 -0.09 0.06 -0.08 -0.02 24 7 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.16 0.00 -0.05 25 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.11 -0.03 -0.02 26 8 0.02 0.02 0.00 0.00 0.00 0.00 0.10 0.07 0.03 27 16 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.05 0.02 28 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.05 -0.03 29 8 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.05 0.21 0.12 30 8 0.01 -0.03 -0.02 0.01 0.00 -0.01 0.02 -0.22 -0.09 31 9 0.00 0.01 0.01 0.01 -0.02 -0.01 0.02 0.04 0.01 32 9 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.05 -0.03 13 14 15 A A A Frequencies -- 180.0970 212.8059 237.4063 Red. masses -- 1.4644 1.0826 1.1394 Frc consts -- 0.0280 0.0289 0.0378 IR Inten -- 0.2011 0.2778 1.0240 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.02 0.05 0.02 0.00 0.02 0.00 0.01 -0.04 3 1 0.07 0.06 -0.24 -0.06 -0.16 0.44 0.02 0.06 -0.15 4 1 0.24 -0.11 0.28 -0.29 0.06 -0.27 0.07 0.04 0.02 5 1 -0.33 -0.02 0.17 0.48 0.09 -0.09 -0.10 -0.05 -0.04 6 6 0.01 -0.01 0.00 0.00 -0.02 0.03 -0.02 0.04 0.00 7 1 -0.09 0.34 -0.09 -0.08 0.27 -0.05 -0.04 0.13 -0.02 8 1 -0.03 -0.15 0.37 -0.03 -0.13 0.33 -0.06 0.02 0.07 9 1 0.17 -0.26 -0.27 0.12 -0.24 -0.21 0.03 0.01 -0.05 10 6 -0.03 0.04 -0.06 -0.03 0.02 -0.03 -0.01 0.03 -0.01 11 1 -0.08 0.04 -0.13 0.02 0.03 -0.01 0.43 0.06 0.29 12 1 0.00 -0.01 -0.06 -0.05 0.07 -0.05 -0.22 0.49 -0.22 13 1 -0.04 0.12 -0.02 -0.07 -0.02 -0.03 -0.24 -0.46 -0.11 14 6 0.03 -0.01 -0.04 0.03 0.00 -0.02 -0.01 -0.04 0.00 15 1 0.06 -0.03 -0.07 0.04 0.00 -0.05 -0.02 -0.03 0.01 16 1 0.06 0.04 -0.02 0.06 0.02 0.00 -0.02 -0.04 -0.01 17 6 -0.03 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.04 0.01 18 1 -0.06 0.01 0.09 0.01 0.01 -0.01 0.00 -0.05 0.02 19 1 -0.09 -0.08 -0.01 0.02 -0.01 -0.01 0.00 -0.05 0.01 20 6 -0.01 0.02 0.03 -0.01 0.01 0.00 0.02 -0.03 0.01 21 1 0.04 -0.06 -0.08 0.00 -0.02 0.00 0.00 0.01 0.02 22 1 -0.12 -0.01 0.12 -0.03 0.00 0.02 0.06 -0.02 0.00 23 1 0.06 0.15 0.05 -0.01 0.04 0.00 0.01 -0.06 0.01 24 7 -0.05 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 25 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 27 16 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 8 -0.01 0.07 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.01 30 8 0.01 -0.07 -0.03 -0.01 0.01 0.01 0.01 0.01 0.00 31 9 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 32 9 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 245.7933 259.5126 261.0439 Red. masses -- 1.9589 3.2186 4.1926 Frc consts -- 0.0697 0.1277 0.1683 IR Inten -- 0.1036 0.8276 2.2885 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 2 6 0.16 0.00 0.04 -0.02 0.02 -0.15 0.00 -0.01 0.12 3 1 0.24 -0.13 -0.05 -0.04 0.08 -0.15 0.02 -0.04 0.09 4 1 0.27 0.06 0.13 -0.08 0.14 -0.22 0.07 -0.13 0.20 5 1 0.14 0.08 0.10 0.03 -0.13 -0.26 -0.09 0.09 0.22 6 6 0.04 -0.16 0.02 -0.03 0.06 0.05 0.02 -0.03 -0.04 7 1 0.05 -0.25 0.03 0.02 0.12 0.09 -0.02 -0.06 -0.07 8 1 0.20 -0.15 0.04 -0.13 0.04 0.07 0.07 -0.02 -0.05 9 1 -0.07 -0.23 0.01 -0.03 0.08 0.07 0.03 -0.04 -0.06 10 6 -0.04 0.05 -0.04 0.02 0.18 -0.02 -0.01 -0.16 0.02 11 1 0.02 0.07 -0.05 -0.03 0.22 -0.27 0.12 -0.19 0.31 12 1 -0.07 0.12 -0.09 0.05 0.08 0.14 -0.08 0.02 -0.16 13 1 -0.13 0.01 -0.01 0.07 0.46 0.09 -0.09 -0.50 -0.10 14 6 -0.11 0.01 0.02 -0.02 -0.08 0.01 0.03 0.07 -0.01 15 1 -0.13 0.00 0.11 -0.03 -0.10 0.03 0.02 0.08 -0.03 16 1 -0.18 0.01 -0.04 -0.04 -0.06 -0.01 0.04 0.04 0.01 17 6 -0.09 0.02 0.00 -0.02 -0.11 0.06 0.03 0.08 -0.05 18 1 -0.08 -0.01 0.03 -0.02 -0.13 0.10 0.03 0.10 -0.10 19 1 -0.11 0.06 -0.02 -0.05 -0.11 0.04 0.06 0.09 -0.03 20 6 -0.02 0.05 -0.03 0.03 -0.05 0.07 -0.02 0.03 -0.06 21 1 -0.16 0.33 0.12 -0.06 0.12 0.16 0.07 -0.14 -0.15 22 1 0.33 0.12 -0.18 0.24 -0.02 0.01 -0.24 0.00 0.00 23 1 -0.13 -0.25 -0.06 -0.05 -0.22 0.04 0.06 0.20 -0.04 24 7 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 25 8 0.00 0.01 0.01 -0.04 0.05 -0.02 -0.06 0.06 -0.05 26 8 0.00 -0.01 0.00 0.03 0.00 0.06 0.04 0.02 0.09 27 16 0.01 0.00 0.00 -0.02 0.03 -0.03 -0.03 0.04 -0.04 28 16 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.01 0.06 29 8 0.01 0.00 -0.01 -0.02 0.08 0.02 -0.05 0.09 0.03 30 8 0.00 0.02 0.00 0.01 0.07 0.04 0.01 0.12 0.08 31 9 0.01 0.00 -0.01 0.06 -0.10 -0.08 0.08 -0.15 -0.12 32 9 0.00 -0.01 0.00 -0.02 -0.13 -0.03 -0.03 -0.19 -0.04 19 20 21 A A A Frequencies -- 265.9210 272.1653 299.7560 Red. masses -- 1.4454 2.2809 3.7630 Frc consts -- 0.0602 0.0995 0.1992 IR Inten -- 1.5043 0.1243 2.1420 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.00 -0.03 0.01 -0.01 -0.05 0.09 0.01 -0.02 2 6 -0.09 -0.03 0.05 0.01 -0.02 0.01 -0.08 -0.02 0.02 3 1 -0.14 0.05 0.12 0.01 -0.03 0.02 -0.16 0.10 0.12 4 1 -0.14 -0.16 0.03 0.02 -0.07 0.03 -0.17 -0.16 -0.03 5 1 -0.12 0.01 0.08 -0.01 0.02 0.05 -0.09 -0.02 0.03 6 6 0.00 0.05 0.04 -0.05 -0.03 0.16 0.06 0.04 0.06 7 1 0.04 0.15 0.08 0.12 0.07 0.29 0.11 0.09 0.10 8 1 -0.09 0.03 0.10 -0.12 -0.07 0.27 -0.01 0.03 0.08 9 1 0.00 0.04 0.03 -0.19 -0.11 0.18 0.02 0.04 0.07 10 6 0.06 -0.07 -0.01 0.18 0.01 0.09 -0.04 -0.02 -0.13 11 1 0.03 -0.09 0.07 0.27 0.03 0.14 -0.10 -0.03 -0.15 12 1 0.06 -0.08 -0.01 0.11 0.07 0.25 0.00 -0.04 -0.27 13 1 0.09 -0.12 -0.05 0.31 -0.02 0.00 -0.16 -0.02 -0.06 14 6 0.05 0.02 -0.03 -0.10 -0.05 -0.06 -0.15 -0.01 0.08 15 1 0.11 -0.04 -0.12 -0.14 -0.04 0.07 -0.27 0.05 0.38 16 1 0.12 0.11 0.01 -0.18 -0.12 -0.12 -0.40 -0.09 -0.13 17 6 -0.06 0.01 0.01 -0.02 -0.03 -0.09 -0.01 0.02 0.02 18 1 -0.09 0.04 0.09 0.01 -0.09 -0.11 0.03 -0.05 -0.04 19 1 -0.13 -0.05 -0.02 0.03 -0.02 -0.06 0.03 0.11 0.03 20 6 -0.01 0.02 -0.01 -0.02 0.11 -0.02 0.02 -0.02 -0.01 21 1 -0.19 0.36 0.23 0.02 0.05 -0.17 0.08 -0.15 -0.12 22 1 0.44 0.11 -0.22 -0.14 0.06 0.19 -0.14 -0.05 0.01 23 1 -0.19 -0.39 -0.07 0.04 0.36 -0.02 0.12 0.08 0.04 24 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 25 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.06 0.09 26 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.14 0.00 27 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 29 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.08 -0.09 -0.15 30 8 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.13 0.04 31 9 0.00 0.01 0.00 -0.01 0.00 0.00 0.09 -0.01 -0.02 32 9 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.08 -0.03 0.00 22 23 24 A A A Frequencies -- 306.0005 325.8023 335.2566 Red. masses -- 4.0168 2.8824 13.4844 Frc consts -- 0.2216 0.1803 0.8930 IR Inten -- 3.0002 3.7584 1.1546 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.00 0.03 -0.04 -0.08 -0.08 0.00 -0.03 -0.03 2 6 0.09 0.03 -0.03 0.06 -0.11 0.02 0.00 -0.05 0.02 3 1 0.18 -0.09 -0.16 0.11 -0.22 0.00 0.00 -0.09 0.06 4 1 0.20 0.18 0.04 0.13 -0.14 0.09 -0.01 -0.09 0.01 5 1 0.08 0.02 -0.03 0.05 0.02 0.11 0.03 0.01 0.05 6 6 -0.06 -0.05 -0.05 -0.11 0.02 0.01 -0.04 0.01 0.01 7 1 -0.11 -0.10 -0.09 -0.03 0.12 0.06 0.00 0.07 0.04 8 1 0.02 -0.03 -0.08 -0.26 0.00 0.03 -0.11 0.00 0.02 9 1 -0.03 -0.04 -0.06 -0.10 0.05 0.03 -0.03 0.03 0.02 10 6 0.05 0.02 0.15 0.09 0.08 -0.01 0.05 0.01 0.00 11 1 0.12 0.03 0.18 0.24 0.12 -0.08 0.11 0.03 -0.02 12 1 0.00 0.06 0.28 0.00 0.18 0.15 0.01 0.07 0.04 13 1 0.18 0.00 0.06 0.14 0.10 -0.02 0.05 0.00 -0.01 14 6 0.15 -0.01 -0.09 0.00 0.15 0.07 -0.02 0.06 0.04 15 1 0.26 -0.06 -0.37 -0.03 0.25 0.01 -0.06 0.12 0.07 16 1 0.40 0.06 0.13 -0.03 0.21 0.03 -0.08 0.05 -0.01 17 6 0.02 -0.03 -0.05 0.04 0.16 0.12 0.04 0.08 0.02 18 1 -0.02 0.03 0.01 0.02 0.19 0.07 0.05 0.07 -0.03 19 1 -0.01 -0.12 -0.04 0.02 0.20 0.10 0.06 0.13 0.03 20 6 -0.01 0.03 0.01 0.01 -0.12 -0.02 0.02 -0.04 -0.03 21 1 -0.05 0.11 0.07 0.08 -0.28 0.03 0.09 -0.19 -0.06 22 1 0.08 0.04 0.04 -0.13 -0.10 -0.28 -0.15 -0.05 -0.08 23 1 -0.08 0.02 -0.04 0.07 -0.27 0.04 0.09 0.00 0.01 24 7 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.05 -0.10 25 8 -0.06 0.08 0.11 0.02 -0.02 -0.03 -0.26 0.26 0.41 26 8 0.01 0.13 -0.01 0.01 0.05 -0.01 -0.15 -0.50 0.04 27 16 0.03 0.03 0.00 0.00 -0.01 0.00 -0.02 0.12 0.04 28 16 -0.04 0.00 0.02 0.00 0.01 0.01 0.01 -0.09 -0.07 29 8 0.06 -0.05 -0.12 0.00 -0.01 0.00 0.01 0.10 -0.10 30 8 -0.04 -0.18 0.03 -0.01 0.00 0.01 0.03 -0.02 -0.15 31 9 0.09 0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.17 0.05 32 9 -0.11 -0.04 -0.01 -0.02 0.01 0.01 0.17 -0.12 -0.08 25 26 27 A A A Frequencies -- 373.0997 402.7277 415.3139 Red. masses -- 3.4523 15.9956 16.8092 Frc consts -- 0.2831 1.5285 1.7082 IR Inten -- 7.7955 6.8535 33.0792 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.15 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.16 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 3 1 0.01 0.09 0.07 0.00 -0.01 0.03 0.01 0.00 -0.02 4 1 0.01 0.09 0.07 -0.02 0.00 -0.01 0.02 0.02 0.01 5 1 0.00 0.26 0.11 0.02 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 -0.07 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.16 0.09 0.00 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.18 -0.09 0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.23 -0.23 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 10 6 0.04 -0.05 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 11 1 -0.08 -0.11 0.18 0.00 -0.01 0.01 -0.02 0.00 -0.01 12 1 0.10 -0.17 0.06 -0.03 0.03 -0.05 0.04 -0.04 0.06 13 1 0.23 -0.11 -0.14 -0.03 -0.04 -0.02 0.07 0.06 0.02 14 6 -0.04 -0.02 -0.08 0.02 0.01 -0.01 0.05 0.00 -0.02 15 1 -0.08 0.03 -0.04 0.03 0.00 -0.02 0.07 -0.01 -0.08 16 1 -0.08 0.00 -0.12 0.03 0.01 0.00 0.10 0.03 0.03 17 6 0.05 -0.09 0.11 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.14 0.14 0.01 0.01 0.00 -0.02 0.02 0.03 19 1 0.04 -0.15 0.12 0.01 0.00 0.00 -0.03 -0.04 -0.01 20 6 0.08 -0.19 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.11 -0.27 0.12 0.00 0.00 0.01 -0.01 0.02 0.02 22 1 0.02 -0.18 -0.04 0.00 0.00 -0.01 0.02 0.01 0.00 23 1 0.11 -0.29 0.13 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 24 7 0.00 0.00 0.00 0.00 -0.24 0.50 -0.29 -0.04 0.00 25 8 0.00 0.00 0.00 -0.22 0.09 -0.20 0.19 -0.33 0.14 26 8 0.00 0.00 0.00 -0.19 0.05 -0.26 0.07 0.14 0.35 27 16 0.00 0.00 0.00 -0.04 -0.03 0.07 -0.14 -0.10 -0.04 28 16 0.00 0.00 0.00 -0.02 -0.04 0.06 -0.17 0.06 0.04 29 8 0.00 0.00 0.00 0.03 0.32 -0.20 -0.08 -0.08 -0.34 30 8 0.00 0.00 0.00 0.11 -0.04 -0.33 -0.11 0.28 -0.20 31 9 0.00 0.00 0.00 0.21 -0.24 0.02 0.32 0.10 0.04 32 9 0.00 0.00 0.00 0.11 0.18 0.23 0.34 -0.02 0.01 28 29 30 A A A Frequencies -- 434.7784 475.4239 521.0120 Red. masses -- 18.9056 18.1083 17.7842 Frc consts -- 2.1056 2.4115 2.8443 IR Inten -- 34.4962 13.7478 165.9289 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.01 4 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 5 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 13 1 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 16 1 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.01 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 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 22 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 24 7 0.01 -0.06 -0.04 0.00 0.02 -0.01 0.08 -0.07 0.53 25 8 -0.08 -0.27 0.19 0.23 -0.12 0.33 0.27 -0.11 0.03 26 8 0.17 -0.03 -0.27 -0.21 0.12 -0.36 -0.12 -0.28 0.12 27 16 -0.20 -0.16 -0.04 -0.08 0.10 -0.14 -0.15 0.15 0.03 28 16 0.24 -0.08 -0.09 0.07 -0.04 0.18 0.06 0.23 -0.05 29 8 -0.18 0.32 -0.18 -0.17 -0.22 0.20 -0.16 -0.17 0.00 30 8 0.07 0.12 0.42 0.22 0.06 -0.25 0.03 -0.30 0.15 31 9 0.29 0.20 0.10 0.03 0.18 -0.35 0.11 -0.02 -0.27 32 9 -0.33 0.13 0.00 -0.07 -0.17 0.37 -0.02 0.16 -0.34 31 32 33 A A A Frequencies -- 522.5472 609.0014 641.6218 Red. masses -- 18.2502 18.0482 22.3034 Frc consts -- 2.9361 3.9438 5.4098 IR Inten -- 201.5290 16.0029 82.0750 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 3 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.03 0.00 4 1 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.04 0.02 5 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 9 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 10 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 -0.03 11 1 0.00 0.00 -0.01 0.02 0.01 0.01 0.06 0.01 -0.03 12 1 0.01 0.00 -0.02 -0.01 0.02 -0.03 0.05 0.00 -0.07 13 1 0.01 0.01 0.01 -0.04 -0.04 -0.02 0.02 -0.01 -0.03 14 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.01 -0.01 0.04 15 1 0.00 0.01 0.01 -0.01 -0.02 0.00 0.02 -0.03 0.03 16 1 0.01 0.00 0.00 -0.03 0.00 0.02 0.02 -0.02 0.05 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.01 0.01 0.02 -0.03 -0.04 0.00 -0.01 -0.02 19 1 -0.01 -0.01 -0.01 0.03 0.05 0.01 0.01 0.02 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 23 1 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 -0.01 24 7 0.09 -0.35 0.33 0.55 0.15 -0.14 0.08 0.00 0.01 25 8 -0.21 0.09 0.29 -0.22 -0.24 0.03 -0.10 -0.07 -0.09 26 8 0.25 0.16 0.13 -0.26 0.08 0.16 0.15 -0.09 0.05 27 16 0.14 -0.10 -0.21 0.01 -0.29 -0.08 -0.01 -0.10 0.35 28 16 -0.13 -0.19 -0.11 -0.07 0.22 0.18 -0.01 0.23 -0.38 29 8 0.01 0.08 0.33 -0.01 0.30 0.11 0.12 0.07 -0.03 30 8 -0.21 0.12 0.06 0.08 -0.25 -0.16 -0.19 -0.04 0.04 31 9 -0.05 0.16 -0.32 0.01 0.17 -0.04 -0.01 0.16 -0.42 32 9 0.10 0.22 -0.07 0.04 -0.07 -0.15 0.02 -0.27 0.48 34 35 36 A A A Frequencies -- 648.7247 661.0989 722.4453 Red. masses -- 3.6049 19.1539 1.2317 Frc consts -- 0.8938 4.9322 0.3788 IR Inten -- 1.9658 401.9463 25.0013 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.02 -0.03 0.00 0.00 0.00 0.03 -0.01 0.01 2 6 0.01 -0.20 -0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 3 1 0.01 -0.17 -0.06 0.00 -0.01 0.00 0.00 0.03 0.01 4 1 0.00 -0.18 -0.07 0.01 -0.02 0.00 0.00 0.04 0.00 5 1 0.01 -0.23 -0.07 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.22 0.09 0.06 0.02 0.01 0.00 -0.06 -0.03 -0.01 7 1 0.25 0.07 0.08 0.03 0.01 0.02 -0.13 -0.01 -0.06 8 1 0.26 0.08 0.08 0.02 0.00 0.01 -0.11 -0.02 -0.07 9 1 0.17 0.05 0.06 0.00 0.00 0.01 0.03 0.03 -0.01 10 6 -0.17 0.03 0.20 0.00 0.00 0.00 -0.02 0.01 0.03 11 1 -0.17 0.02 0.27 -0.01 0.00 -0.02 -0.02 0.00 0.07 12 1 -0.16 0.01 0.21 -0.01 0.02 -0.01 -0.02 -0.01 0.06 13 1 -0.12 -0.01 0.16 0.01 0.02 0.01 0.03 -0.01 -0.01 14 6 -0.07 0.06 -0.21 -0.02 0.00 0.00 0.08 0.02 -0.04 15 1 -0.14 0.16 -0.14 -0.02 0.00 0.00 -0.16 0.21 0.40 16 1 -0.13 0.10 -0.28 -0.02 0.01 -0.01 -0.29 -0.24 -0.31 17 6 0.01 0.03 0.03 0.00 0.00 0.00 0.04 0.01 -0.02 18 1 0.01 0.01 0.10 0.01 -0.02 -0.02 -0.12 0.21 0.37 19 1 -0.02 -0.09 0.03 0.02 0.02 0.02 -0.29 -0.28 -0.18 20 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.05 -0.12 0.06 0.01 -0.01 -0.01 -0.01 -0.03 0.16 22 1 -0.06 -0.01 -0.13 0.00 0.00 -0.01 -0.04 0.00 0.02 23 1 0.03 -0.13 0.04 0.01 -0.01 0.01 -0.15 0.02 -0.10 24 7 0.00 0.00 0.00 0.56 0.02 0.12 0.02 0.00 0.00 25 8 0.00 0.00 0.00 0.15 0.02 0.06 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.12 0.00 0.04 0.00 0.00 0.00 27 16 0.00 -0.01 0.01 -0.11 0.17 -0.28 0.00 0.00 0.01 28 16 0.00 0.01 -0.01 -0.09 0.03 -0.24 0.00 -0.01 0.00 29 8 0.01 0.00 0.00 -0.25 0.00 0.03 0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.21 -0.07 -0.04 0.00 0.00 0.00 31 9 0.00 0.01 -0.02 0.05 -0.17 0.41 0.00 0.00 0.00 32 9 0.00 -0.01 0.01 0.04 -0.15 0.30 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 759.9989 765.2223 770.3002 Red. masses -- 12.2192 3.4913 3.0178 Frc consts -- 4.1583 1.2045 1.0550 IR Inten -- 334.1452 59.0697 8.4521 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.08 -0.01 -0.04 0.13 -0.06 0.13 0.00 -0.09 2 6 -0.01 -0.16 -0.05 0.00 -0.22 -0.10 0.02 0.05 -0.03 3 1 0.05 -0.32 -0.06 0.04 -0.40 -0.02 -0.05 0.12 0.12 4 1 0.06 -0.14 0.00 0.07 -0.35 -0.01 -0.01 -0.25 -0.01 5 1 0.04 -0.05 0.00 0.03 0.02 0.06 -0.06 0.22 0.12 6 6 0.08 0.05 0.03 0.01 0.03 0.00 -0.13 -0.06 -0.08 7 1 0.06 -0.01 0.02 0.02 -0.03 0.01 0.05 0.05 0.06 8 1 0.21 0.06 0.05 0.12 0.02 0.04 -0.31 -0.11 0.00 9 1 0.05 0.00 0.00 -0.08 -0.05 -0.03 -0.27 -0.07 -0.01 10 6 0.05 0.00 -0.08 -0.02 0.03 0.00 -0.14 0.02 0.22 11 1 0.00 -0.02 -0.01 -0.08 -0.01 0.18 -0.18 0.03 0.14 12 1 0.08 -0.03 -0.09 0.01 -0.06 0.06 -0.13 0.05 0.08 13 1 0.14 -0.03 -0.15 0.13 -0.06 -0.13 -0.31 0.04 0.32 14 6 0.04 -0.02 0.15 0.11 -0.03 0.24 0.03 -0.01 0.07 15 1 0.04 -0.04 0.17 0.09 -0.09 0.38 0.10 -0.14 0.05 16 1 0.08 -0.14 0.21 0.01 -0.23 0.20 0.05 0.09 0.06 17 6 0.00 -0.04 -0.03 0.00 -0.06 -0.04 -0.03 -0.03 0.00 18 1 -0.03 0.02 0.03 -0.07 0.06 0.04 0.03 -0.06 -0.25 19 1 -0.07 -0.01 -0.08 -0.10 -0.04 -0.11 0.17 0.11 0.11 20 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 21 1 -0.04 0.07 0.02 -0.06 0.13 0.00 -0.03 0.09 -0.16 22 1 0.06 -0.02 0.14 0.11 -0.04 0.24 0.09 0.00 0.04 23 1 -0.06 0.10 -0.06 -0.09 0.16 -0.09 0.11 0.01 0.07 24 7 0.41 0.11 -0.11 -0.08 -0.02 0.02 0.04 0.01 -0.01 25 8 0.11 0.02 -0.07 -0.02 0.00 0.01 0.01 0.00 -0.01 26 8 0.10 0.07 -0.04 -0.02 -0.01 0.01 0.01 0.01 0.00 27 16 -0.12 0.08 0.26 0.02 -0.02 -0.05 -0.01 0.01 0.02 28 16 -0.08 -0.27 0.09 0.01 0.05 -0.02 -0.01 -0.02 0.01 29 8 -0.11 -0.02 -0.10 0.02 0.00 0.02 -0.01 0.00 -0.01 30 8 -0.12 0.06 -0.07 0.02 -0.01 0.01 -0.01 0.01 -0.01 31 9 0.03 0.03 -0.15 -0.01 0.00 0.03 0.00 0.00 -0.01 32 9 0.03 0.11 -0.11 -0.01 -0.02 0.02 0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 778.5492 828.6702 839.8734 Red. masses -- 2.9225 1.1923 1.1682 Frc consts -- 1.0437 0.4824 0.4855 IR Inten -- 16.2162 3.3646 0.3061 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.05 0.19 0.00 0.01 0.00 -0.01 0.06 0.01 -0.02 3 1 0.03 -0.08 0.07 -0.02 0.05 0.04 -0.11 0.31 0.16 4 1 0.08 0.10 0.13 -0.02 -0.10 -0.01 -0.11 -0.38 -0.10 5 1 0.02 0.53 0.20 -0.04 0.02 0.03 -0.16 0.00 0.05 6 6 0.20 0.04 0.05 0.00 0.02 -0.04 -0.03 0.05 0.05 7 1 0.27 0.18 0.09 0.19 0.01 0.11 -0.29 -0.24 -0.15 8 1 0.00 0.05 -0.01 0.03 -0.03 0.11 0.39 0.09 0.00 9 1 0.29 0.18 0.11 -0.24 -0.10 -0.01 0.04 -0.12 -0.12 10 6 -0.06 -0.03 0.03 0.03 -0.02 0.03 -0.03 -0.05 -0.01 11 1 0.14 0.03 -0.08 -0.01 0.01 -0.17 0.28 0.05 -0.20 12 1 -0.18 0.10 0.26 0.03 0.05 -0.19 -0.20 0.15 0.31 13 1 0.02 0.07 0.03 -0.24 0.04 0.20 0.10 0.13 0.00 14 6 0.05 -0.01 0.11 -0.08 -0.01 0.03 0.00 0.00 0.00 15 1 0.02 0.01 0.14 0.01 0.01 -0.26 0.00 -0.01 -0.01 16 1 0.00 -0.11 0.09 0.16 -0.01 0.24 0.00 0.01 0.01 17 6 0.01 -0.03 -0.02 0.06 0.01 -0.03 0.00 0.00 0.00 18 1 -0.04 0.04 0.07 0.02 -0.05 0.34 0.00 -0.01 0.01 19 1 -0.09 -0.03 -0.08 -0.26 -0.02 -0.22 -0.01 0.02 -0.01 20 6 0.00 0.00 -0.02 0.03 0.00 -0.01 0.00 0.00 0.00 21 1 -0.03 0.05 0.03 0.04 -0.14 0.33 0.00 0.00 0.02 22 1 0.04 -0.02 0.12 -0.15 -0.03 0.06 0.00 0.00 0.01 23 1 -0.08 0.09 -0.07 -0.27 0.09 -0.21 -0.01 0.01 -0.01 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 890.9585 919.8999 927.9994 Red. masses -- 1.5630 1.3046 1.6942 Frc consts -- 0.7310 0.6504 0.8596 IR Inten -- 19.8061 25.6020 3.1818 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.03 0.04 0.04 0.01 -0.01 0.01 -0.02 -0.01 2 6 -0.03 -0.01 -0.09 -0.01 0.00 -0.01 0.02 0.00 0.07 3 1 0.03 -0.35 0.08 0.02 -0.07 -0.02 -0.01 0.18 -0.07 4 1 0.13 -0.27 0.10 0.03 0.03 0.03 -0.07 0.20 -0.05 5 1 0.02 0.45 0.20 0.04 0.04 0.01 0.01 -0.29 -0.12 6 6 -0.01 -0.05 0.04 -0.01 -0.06 0.05 0.00 0.00 0.00 7 1 -0.21 0.05 -0.12 -0.26 0.03 -0.15 -0.01 0.00 0.00 8 1 -0.18 0.01 -0.15 -0.17 0.02 -0.19 -0.01 0.00 -0.01 9 1 0.29 0.17 0.06 0.34 0.16 0.04 0.02 0.00 0.00 10 6 0.05 -0.04 0.01 -0.06 0.04 -0.02 -0.03 0.02 -0.01 11 1 0.09 0.02 -0.26 -0.04 -0.01 0.27 -0.02 -0.01 0.12 12 1 0.01 0.09 -0.14 -0.03 -0.08 0.21 -0.01 -0.04 0.09 13 1 -0.19 0.10 0.20 0.25 -0.08 -0.24 0.10 -0.05 -0.11 14 6 -0.03 0.09 -0.06 -0.07 -0.04 0.02 -0.04 0.15 0.03 15 1 -0.02 0.04 -0.04 0.08 -0.23 -0.14 -0.01 0.17 -0.07 16 1 -0.02 0.09 -0.05 0.09 0.16 0.11 -0.02 0.32 0.00 17 6 -0.02 -0.04 -0.05 0.01 0.01 0.01 -0.03 -0.06 -0.09 18 1 -0.02 -0.04 -0.08 0.09 -0.20 0.15 -0.06 0.01 -0.13 19 1 0.00 -0.02 -0.04 -0.07 0.11 -0.06 -0.10 0.11 -0.17 20 6 0.03 -0.05 0.05 0.03 0.03 -0.03 0.05 -0.12 0.03 21 1 0.01 0.01 0.01 0.07 -0.15 0.25 -0.07 0.15 0.07 22 1 0.09 -0.06 0.14 -0.19 0.02 -0.07 0.26 -0.17 0.54 23 1 0.03 0.01 0.04 -0.20 0.02 -0.16 -0.09 0.24 -0.10 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 991.5130 994.7174 1002.1572 Red. masses -- 1.3938 1.4029 1.5510 Frc consts -- 0.8073 0.8179 0.9178 IR Inten -- 72.9263 76.8335 215.5318 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 -0.02 -0.04 0.03 0.05 0.02 0.03 -0.05 0.07 2 6 -0.10 -0.01 0.03 -0.05 -0.03 0.03 -0.03 0.03 -0.08 3 1 0.11 -0.36 -0.20 0.07 -0.21 -0.13 0.00 -0.22 0.10 4 1 0.11 0.44 0.14 0.06 0.26 0.07 0.12 -0.18 0.09 5 1 0.20 0.06 -0.04 0.12 -0.09 -0.07 0.01 0.41 0.16 6 6 -0.05 0.08 0.06 0.01 -0.02 -0.07 -0.02 0.07 -0.06 7 1 -0.29 -0.28 -0.12 0.22 0.12 0.10 0.18 -0.11 0.11 8 1 0.45 0.11 0.03 -0.19 -0.07 0.05 0.19 -0.02 0.20 9 1 -0.02 -0.17 -0.16 -0.19 0.00 0.05 -0.37 -0.19 -0.08 10 6 0.02 -0.01 0.04 -0.06 -0.10 -0.04 -0.05 0.06 -0.05 11 1 -0.03 0.00 -0.07 0.42 0.04 -0.28 -0.04 -0.01 0.29 12 1 0.01 0.03 -0.08 -0.31 0.19 0.42 0.02 -0.14 0.16 13 1 -0.15 0.03 0.15 0.15 0.21 0.00 0.28 -0.11 -0.30 14 6 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.02 15 1 0.02 -0.04 0.02 0.02 -0.07 0.04 -0.02 0.08 -0.06 16 1 -0.02 0.07 -0.03 0.00 0.03 -0.02 -0.03 0.11 -0.05 17 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 18 1 0.02 -0.04 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 19 1 0.00 0.03 0.00 -0.01 0.04 -0.01 0.00 -0.02 -0.01 20 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 21 1 0.00 0.00 0.02 0.02 -0.03 0.04 0.00 -0.01 0.01 22 1 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.01 23 1 -0.03 0.03 -0.04 0.00 -0.02 0.01 -0.01 0.00 -0.01 24 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1051.1115 1058.1530 1090.6225 Red. masses -- 2.7482 14.4703 1.3501 Frc consts -- 1.7889 9.5460 0.9462 IR Inten -- 0.5040 452.2229 50.8615 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.04 -0.01 0.01 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.05 0.03 4 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.05 -0.03 5 1 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.01 6 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 -0.02 7 1 0.04 0.04 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.04 8 1 -0.06 -0.02 0.00 0.01 0.01 -0.02 0.04 -0.01 0.06 9 1 -0.01 0.03 0.02 0.03 0.00 0.00 -0.07 -0.02 0.00 10 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.02 0.00 0.02 11 1 0.05 0.00 -0.08 -0.06 -0.01 0.01 -0.02 0.00 -0.07 12 1 -0.02 0.04 -0.01 0.01 0.01 -0.02 0.04 0.00 -0.10 13 1 -0.03 0.05 0.05 -0.03 -0.02 0.01 -0.06 -0.02 0.05 14 6 0.01 0.11 0.01 -0.01 -0.01 0.01 0.09 0.00 -0.02 15 1 -0.05 0.25 0.02 -0.01 0.04 -0.05 0.12 -0.31 0.34 16 1 -0.07 0.38 -0.12 0.02 -0.07 0.04 -0.20 0.29 -0.35 17 6 0.11 -0.22 0.18 0.01 0.01 0.00 -0.10 0.00 0.00 18 1 0.20 -0.40 0.18 -0.01 0.04 -0.01 0.07 -0.31 -0.13 19 1 0.17 -0.16 0.21 -0.01 -0.03 0.00 0.04 0.31 0.03 20 6 -0.10 0.06 -0.20 -0.01 0.00 0.00 0.08 0.02 0.00 21 1 -0.15 0.17 -0.21 -0.01 0.02 -0.04 0.10 -0.16 0.31 22 1 -0.05 0.04 -0.05 0.02 0.00 0.00 -0.18 -0.01 0.01 23 1 -0.19 0.20 -0.28 0.04 0.00 0.03 -0.18 0.01 -0.15 24 7 0.00 0.00 0.00 -0.12 0.80 0.39 0.00 0.01 0.00 25 8 0.00 0.00 0.00 -0.06 -0.17 -0.03 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.11 -0.12 -0.10 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.03 -0.07 -0.09 0.00 0.00 0.00 28 16 0.00 0.00 0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.17 0.00 0.03 0.01 0.00 0.00 30 8 0.00 0.00 0.00 -0.18 -0.01 -0.05 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 32 9 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1110.1924 1119.2664 1171.3408 Red. masses -- 1.9603 17.8509 17.9034 Frc consts -- 1.4235 13.1758 14.4728 IR Inten -- 16.7628 845.9773 169.5871 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.01 -0.01 0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 3 1 0.00 0.07 -0.03 -0.01 0.00 0.00 -0.01 0.02 0.00 4 1 -0.03 0.08 -0.02 0.02 0.00 0.01 0.00 0.01 0.00 5 1 0.01 -0.09 -0.03 0.01 0.03 0.01 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.00 8 1 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.02 0.00 0.03 -0.01 0.00 0.00 0.02 0.00 -0.02 12 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.03 0.04 13 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.13 -0.04 0.06 14 6 -0.01 0.16 0.07 0.00 -0.01 -0.01 0.01 0.02 0.00 15 1 0.04 0.04 0.09 0.00 -0.03 0.00 0.05 -0.07 0.01 16 1 0.04 -0.04 0.16 -0.01 0.01 -0.03 -0.09 -0.05 -0.08 17 6 -0.02 -0.13 -0.14 0.01 0.01 0.02 0.00 -0.01 0.01 18 1 0.03 -0.29 0.02 -0.01 0.06 0.03 0.01 -0.03 0.02 19 1 0.06 -0.39 -0.05 0.00 0.04 0.01 0.00 0.00 0.01 20 6 0.00 0.10 0.09 0.00 -0.02 -0.01 0.00 0.00 0.00 21 1 0.18 -0.30 0.04 -0.03 0.04 -0.02 0.00 0.01 0.00 22 1 -0.22 0.15 -0.45 0.05 -0.02 0.07 -0.01 0.00 0.00 23 1 0.13 -0.38 0.23 -0.03 0.06 -0.04 0.00 0.00 0.00 24 7 0.00 0.00 0.00 0.04 -0.27 -0.13 -0.07 -0.01 -0.01 25 8 0.00 -0.01 0.00 -0.22 -0.34 -0.01 0.20 0.38 0.03 26 8 0.00 0.00 0.00 0.32 -0.18 -0.23 0.30 -0.21 -0.23 27 16 0.00 0.00 0.00 -0.13 0.23 -0.04 0.15 -0.25 0.01 28 16 0.00 0.00 0.00 0.06 0.15 0.23 0.06 0.18 0.22 29 8 0.01 0.00 0.00 0.41 -0.01 0.11 -0.45 0.03 -0.10 30 8 -0.01 0.00 0.00 -0.40 -0.02 -0.15 -0.39 -0.04 -0.14 31 9 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 0.00 32 9 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 1253.6772 1285.2983 1316.0223 Red. masses -- 1.3199 1.3430 13.6775 Frc consts -- 1.2222 1.3072 13.9567 IR Inten -- 6.6284 8.2504 120.9751 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.01 3 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.10 -0.22 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.07 -0.20 -0.01 5 1 -0.03 0.00 0.01 0.00 0.02 0.01 -0.06 -0.19 -0.12 6 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 7 1 0.03 0.00 0.02 -0.05 0.01 -0.04 -0.03 -0.03 -0.02 8 1 0.02 -0.01 0.03 -0.05 0.01 -0.03 -0.04 0.00 0.00 9 1 -0.01 0.02 0.01 -0.01 -0.01 0.01 -0.03 -0.03 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 11 1 0.00 0.01 -0.05 0.02 0.02 -0.07 -0.05 0.00 -0.02 12 1 0.01 0.00 -0.04 0.01 0.00 -0.07 -0.01 0.01 0.04 13 1 0.01 -0.03 -0.01 0.04 -0.02 -0.01 -0.02 -0.05 -0.01 14 6 -0.03 -0.02 0.02 0.03 -0.12 0.07 0.01 0.01 -0.01 15 1 0.16 -0.48 0.12 -0.17 0.53 -0.28 0.01 0.00 0.02 16 1 -0.12 0.50 -0.19 -0.12 0.54 -0.23 0.01 -0.12 0.02 17 6 0.11 0.04 -0.05 0.01 -0.06 -0.03 -0.01 0.03 -0.01 18 1 0.10 -0.05 0.32 -0.13 0.26 -0.14 0.13 -0.31 0.11 19 1 -0.18 -0.01 -0.23 -0.08 0.15 -0.13 -0.08 0.10 -0.07 20 6 -0.09 -0.02 0.04 0.01 0.05 0.03 -0.03 -0.02 0.01 21 1 -0.07 0.06 -0.26 0.07 -0.09 0.00 -0.04 0.04 -0.05 22 1 0.19 0.03 -0.06 -0.09 0.06 -0.14 0.05 -0.01 0.01 23 1 0.20 -0.01 0.20 -0.02 -0.11 0.03 0.07 0.01 0.06 24 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.24 0.02 26 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.29 0.17 0.20 27 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.12 -0.04 28 16 0.00 0.00 0.00 0.01 0.00 0.00 0.35 -0.07 -0.04 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.06 30 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.38 -0.02 -0.12 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 1330.2064 1337.8708 1339.2970 Red. masses -- 12.3751 1.1751 1.2278 Frc consts -- 12.9015 1.2392 1.2975 IR Inten -- 791.0456 12.6644 54.6059 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.07 0.02 0.01 -0.05 -0.01 0.00 -0.11 -0.02 3 1 0.14 -0.30 -0.01 -0.09 0.20 0.02 -0.19 0.43 0.00 4 1 -0.07 -0.28 0.01 0.02 0.20 -0.04 0.07 0.41 -0.04 5 1 -0.06 -0.26 -0.17 -0.01 0.17 0.14 0.06 0.38 0.26 6 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.06 -0.02 -0.01 7 1 -0.07 -0.04 -0.06 0.01 0.01 0.00 0.17 0.10 0.15 8 1 -0.10 0.01 -0.01 0.01 -0.01 0.02 0.24 -0.01 0.02 9 1 -0.08 -0.06 0.00 -0.01 0.01 0.01 0.21 0.15 0.00 10 6 0.00 0.01 0.00 0.04 -0.01 -0.05 -0.01 0.00 0.00 11 1 0.00 0.00 0.02 -0.12 -0.08 0.22 0.02 0.01 -0.02 12 1 0.02 -0.03 0.03 -0.07 0.08 0.20 0.00 -0.01 -0.01 13 1 -0.06 -0.01 0.02 -0.21 0.11 0.15 0.02 -0.01 -0.02 14 6 0.01 0.00 0.00 -0.04 0.00 0.01 0.02 -0.01 0.00 15 1 0.00 0.04 0.00 0.08 -0.30 0.05 -0.06 0.18 -0.04 16 1 0.00 -0.06 0.00 -0.04 0.22 -0.03 0.02 -0.08 0.01 17 6 -0.01 0.02 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.01 18 1 0.08 -0.21 0.14 -0.18 0.49 -0.18 0.10 -0.26 0.11 19 1 0.00 0.07 -0.01 0.13 -0.36 0.14 -0.06 0.16 -0.06 20 6 -0.02 -0.01 0.00 0.04 0.01 -0.02 -0.02 -0.01 0.01 21 1 -0.02 0.01 -0.04 0.04 -0.03 0.09 -0.02 0.02 -0.05 22 1 0.05 -0.01 0.02 -0.06 0.00 0.00 0.03 0.00 0.00 23 1 0.04 0.01 0.04 -0.09 0.02 -0.10 0.04 0.00 0.05 24 7 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 -0.21 -0.33 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 26 8 -0.18 0.10 0.12 -0.02 0.01 0.01 -0.01 0.01 0.01 27 16 0.30 0.17 0.06 0.00 0.00 0.00 0.01 0.00 0.00 28 16 0.22 -0.05 -0.03 0.02 -0.01 0.00 0.02 0.00 0.00 29 8 -0.35 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 30 8 -0.23 -0.01 -0.07 -0.02 0.00 -0.01 -0.02 0.00 -0.01 31 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1347.4159 1361.9087 1393.2001 Red. masses -- 1.2173 1.2103 1.3117 Frc consts -- 1.3022 1.3226 1.5001 IR Inten -- 42.0196 11.7063 5.3262 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.01 0.00 0.05 0.00 0.00 0.00 0.00 3 1 0.05 -0.12 -0.01 0.08 -0.21 0.01 -0.01 0.02 0.00 4 1 -0.01 -0.11 0.02 -0.01 -0.20 0.04 0.01 0.01 0.01 5 1 0.00 -0.10 -0.08 -0.02 -0.17 -0.13 0.02 0.00 0.00 6 6 -0.09 -0.03 -0.02 -0.07 -0.02 -0.02 0.00 0.00 0.00 7 1 0.28 0.12 0.25 0.23 0.09 0.20 0.01 -0.02 0.00 8 1 0.39 -0.01 0.04 0.30 -0.01 0.04 -0.01 0.00 0.01 9 1 0.35 0.21 -0.04 0.28 0.18 -0.03 0.00 -0.01 -0.01 10 6 -0.04 0.01 0.06 0.05 -0.01 -0.07 0.02 0.01 -0.02 11 1 0.17 0.09 -0.24 -0.19 -0.12 0.32 -0.09 -0.01 0.00 12 1 0.08 -0.09 -0.28 -0.10 0.09 0.36 -0.01 -0.02 0.20 13 1 0.25 -0.06 -0.15 -0.33 0.10 0.20 -0.15 -0.13 0.01 14 6 -0.03 0.01 0.00 0.02 -0.03 0.01 -0.01 0.05 -0.05 15 1 0.04 -0.15 0.04 -0.06 0.17 -0.03 0.01 -0.13 0.16 16 1 0.01 0.03 0.03 0.01 0.08 -0.03 0.11 -0.19 0.11 17 6 0.02 -0.03 0.02 -0.01 0.02 -0.02 0.05 -0.11 0.06 18 1 -0.12 0.31 -0.13 0.06 -0.15 0.06 -0.10 0.27 -0.17 19 1 0.04 -0.10 0.04 -0.02 0.03 -0.02 -0.31 0.64 -0.32 20 6 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.03 0.03 21 1 0.03 -0.02 0.04 -0.01 0.00 -0.01 0.05 -0.05 -0.15 22 1 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.03 0.05 -0.11 23 1 -0.05 -0.01 -0.05 0.02 0.00 0.03 -0.06 -0.10 0.02 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1410.6259 1428.5249 1437.7226 Red. masses -- 1.2401 1.0485 1.0462 Frc consts -- 1.4539 1.2606 1.2741 IR Inten -- 2.9751 1.5635 5.5349 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 0.02 3 1 0.01 -0.01 -0.01 -0.03 0.20 -0.19 -0.01 0.27 -0.32 4 1 -0.01 0.00 -0.01 0.10 -0.24 0.16 0.05 -0.29 0.13 5 1 0.00 -0.01 0.00 0.40 0.03 -0.13 0.49 0.10 -0.11 6 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.03 0.01 7 1 0.00 0.00 0.00 -0.23 0.21 -0.21 0.16 -0.32 0.14 8 1 0.00 0.00 0.00 0.24 -0.10 0.25 -0.26 0.01 -0.01 9 1 0.00 0.00 0.00 -0.22 0.31 0.37 0.22 -0.15 -0.24 10 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.03 -0.10 -0.06 0.00 -0.06 12 1 0.00 0.01 -0.02 0.04 -0.08 0.11 -0.02 0.04 0.03 13 1 0.01 0.02 0.00 -0.09 -0.15 -0.02 0.00 -0.06 -0.03 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 15 1 0.00 0.01 0.02 0.05 -0.03 -0.10 -0.10 0.04 0.20 16 1 0.01 0.01 0.01 -0.09 -0.04 -0.06 0.15 0.14 0.09 17 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.01 -0.04 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 19 1 0.02 -0.04 0.02 0.03 -0.02 0.02 0.00 -0.07 0.01 20 6 0.06 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 0.40 -0.42 0.00 0.01 0.00 0.00 0.00 0.02 22 1 -0.25 0.01 -0.52 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.39 0.31 -0.24 -0.01 0.01 -0.01 0.01 0.01 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1441.7973 1443.8273 1450.9549 Red. masses -- 1.0659 1.0448 1.0500 Frc consts -- 1.3055 1.2833 1.3024 IR Inten -- 8.6108 2.4420 14.9779 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 0.00 0.01 0.02 0.00 0.03 -0.01 0.00 -0.04 3 1 0.08 -0.11 -0.08 0.15 -0.10 -0.29 -0.16 0.02 0.41 4 1 -0.17 0.07 -0.16 -0.31 -0.01 -0.26 0.32 0.11 0.24 5 1 -0.16 0.06 0.11 -0.11 0.13 0.15 -0.05 -0.17 -0.12 6 6 0.01 -0.01 0.00 0.00 0.02 -0.04 0.01 0.00 -0.02 7 1 -0.08 0.08 -0.07 -0.07 -0.36 -0.07 -0.07 -0.11 -0.07 8 1 0.07 -0.02 0.04 -0.09 -0.18 0.48 0.00 -0.09 0.23 9 1 -0.09 0.07 0.10 0.12 0.29 0.13 0.00 0.16 0.11 10 6 -0.01 0.03 0.00 0.00 -0.02 0.00 0.02 -0.02 0.02 11 1 0.17 0.08 -0.14 -0.05 -0.05 0.13 -0.31 -0.06 -0.07 12 1 0.12 -0.27 0.17 -0.06 0.15 -0.16 -0.15 0.32 -0.10 13 1 -0.19 -0.22 -0.01 0.14 0.19 0.02 0.20 0.02 -0.08 14 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 1 -0.24 0.13 0.44 0.00 0.01 -0.02 -0.13 0.07 0.25 16 1 0.37 0.27 0.25 0.00 -0.03 0.00 0.21 0.13 0.15 17 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.03 -0.04 -0.04 0.00 0.01 -0.01 0.01 -0.02 -0.04 19 1 -0.01 -0.13 0.02 -0.03 0.06 -0.03 -0.02 -0.05 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 23 1 0.02 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1453.7473 1467.3358 1480.1165 Red. masses -- 1.0483 1.0408 1.0368 Frc consts -- 1.3053 1.3203 1.3382 IR Inten -- 16.3928 26.5608 10.1771 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 3 1 0.02 0.07 -0.14 -0.11 0.06 0.25 0.00 -0.01 0.00 4 1 -0.03 -0.12 0.00 0.22 0.04 0.18 0.00 0.00 0.00 5 1 0.14 0.05 -0.02 0.03 -0.12 -0.10 -0.01 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 7 1 -0.06 0.33 -0.05 -0.01 -0.26 -0.01 0.00 0.00 0.00 8 1 0.17 0.08 -0.22 -0.13 -0.08 0.22 0.00 0.00 0.00 9 1 -0.19 -0.07 0.06 0.11 0.10 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 11 1 0.11 -0.07 0.39 0.50 0.06 0.27 -0.02 0.00 -0.02 12 1 -0.02 0.11 -0.33 0.21 -0.40 -0.08 0.00 0.01 0.01 13 1 0.20 0.47 0.12 -0.17 0.22 0.17 0.00 -0.02 -0.01 14 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.02 0.22 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 0.17 0.09 0.11 -0.01 0.00 -0.01 0.00 -0.02 0.00 17 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.01 0.00 -0.05 0.01 0.00 -0.03 -0.01 0.00 -0.10 19 1 -0.08 0.07 -0.07 -0.04 0.02 -0.03 -0.03 -0.04 0.02 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 21 1 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.14 -0.43 0.13 22 1 0.03 0.01 0.00 0.02 0.01 -0.01 0.57 0.12 -0.36 23 1 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.54 -0.07 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1481.6666 1500.5562 3025.3755 Red. masses -- 1.0498 1.0833 1.0356 Frc consts -- 1.3579 1.4371 5.5845 IR Inten -- 3.8492 14.0164 41.0135 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.03 0.00 0.06 -0.03 0.01 0.07 -0.01 0.00 0.00 16 1 0.05 0.02 0.03 0.05 0.02 0.04 0.02 0.00 -0.02 17 6 -0.02 -0.01 -0.04 -0.01 -0.05 -0.05 0.00 0.00 0.00 18 1 -0.15 0.12 0.46 -0.18 0.18 0.40 0.00 0.00 0.00 19 1 0.41 0.21 0.21 0.34 0.32 0.12 0.01 0.00 -0.02 20 6 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.02 0.02 -0.04 21 1 0.18 -0.27 -0.36 -0.17 0.22 0.40 0.49 0.22 0.06 22 1 0.22 0.01 0.18 -0.15 0.00 -0.24 0.06 -0.51 -0.09 23 1 -0.32 -0.20 -0.16 0.34 0.27 0.16 -0.35 0.08 0.54 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3041.1850 3048.5500 3052.4274 Red. masses -- 1.0663 1.0342 1.0650 Frc consts -- 5.8106 5.6628 5.8464 IR Inten -- 36.5795 2.4694 9.5764 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.53 0.18 0.17 0.11 0.04 0.04 4 1 -0.01 0.00 0.01 -0.36 0.06 0.40 -0.07 0.01 0.07 5 1 0.00 0.00 -0.01 -0.17 0.29 -0.45 -0.04 0.06 -0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.03 0.00 0.04 0.02 0.00 -0.02 0.08 0.00 -0.11 8 1 0.01 -0.06 -0.02 0.00 0.02 0.01 -0.01 0.11 0.04 9 1 -0.02 0.03 -0.04 0.01 -0.02 0.02 0.04 -0.07 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 14 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.03 -0.02 -0.06 15 1 -0.09 -0.04 -0.03 -0.06 -0.03 -0.02 0.28 0.13 0.07 16 1 0.04 -0.01 -0.04 0.13 -0.03 -0.14 -0.59 0.15 0.64 17 6 -0.05 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.81 0.38 0.12 -0.03 -0.02 -0.01 0.13 0.06 0.02 19 1 -0.21 0.05 0.29 -0.01 0.00 0.01 0.05 -0.01 -0.08 20 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 -0.04 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 22 1 0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.02 0.01 0.04 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3053.7562 3067.4595 3080.1645 Red. masses -- 1.0343 1.0364 1.0971 Frc consts -- 5.6830 5.7455 6.1325 IR Inten -- 0.6081 2.2168 17.6242 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 5 1 0.01 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 -0.02 -0.45 0.03 0.00 -0.03 0.00 0.00 0.00 8 1 -0.04 0.51 0.18 0.00 0.03 0.01 0.00 0.00 0.00 9 1 0.21 -0.34 0.42 0.01 -0.02 0.02 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.01 11 1 0.01 -0.04 -0.01 -0.10 0.54 0.08 0.01 -0.04 0.00 12 1 0.02 0.01 0.01 -0.36 -0.20 -0.08 0.04 0.02 0.01 13 1 -0.02 0.02 -0.04 0.32 -0.28 0.56 -0.04 0.03 -0.07 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.07 -0.03 -0.02 -0.02 -0.01 -0.01 -0.08 -0.04 -0.02 16 1 0.12 -0.03 -0.13 0.02 -0.01 -0.03 0.05 -0.01 -0.06 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 18 1 0.04 0.02 0.01 0.05 0.03 0.01 0.10 0.05 0.02 19 1 -0.04 0.01 0.06 0.04 -0.01 -0.06 0.25 -0.07 -0.38 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 21 1 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.42 -0.20 -0.07 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.34 0.05 23 1 0.00 0.00 -0.01 -0.02 0.00 0.03 -0.33 0.08 0.54 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3094.0826 3102.8292 3127.7925 Red. masses -- 1.1012 1.0977 1.0960 Frc consts -- 6.2114 6.2266 6.3176 IR Inten -- 55.3699 60.1005 0.8861 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 12 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.03 -0.03 0.06 -0.01 0.01 -0.02 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.08 -0.03 0.00 15 1 -0.01 0.00 0.00 0.21 0.09 0.07 0.78 0.37 0.25 16 1 -0.02 0.01 0.02 -0.02 0.01 0.02 0.22 -0.06 -0.25 17 6 0.00 -0.01 -0.01 0.06 0.00 -0.05 -0.02 0.00 0.01 18 1 0.08 0.04 0.01 -0.27 -0.13 -0.05 0.13 0.06 0.02 19 1 -0.09 0.03 0.14 -0.41 0.12 0.63 0.09 -0.03 -0.14 20 6 -0.03 -0.08 -0.03 0.04 0.00 -0.02 -0.01 0.00 0.00 21 1 0.54 0.23 0.07 -0.30 -0.13 -0.05 0.05 0.02 0.01 22 1 -0.09 0.75 0.13 0.00 0.07 0.01 0.00 0.01 0.00 23 1 -0.07 0.00 0.10 -0.19 0.04 0.31 0.02 0.00 -0.03 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3136.8871 3138.2684 3140.3435 Red. masses -- 1.1046 1.1040 1.1038 Frc consts -- 6.4042 6.4059 6.4137 IR Inten -- 2.3630 0.3089 0.6283 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.01 -0.05 -0.03 -0.01 0.02 0.04 0.02 -0.07 3 1 0.67 0.25 0.22 0.15 0.05 0.05 -0.16 -0.06 -0.07 4 1 0.11 -0.02 -0.14 0.21 -0.04 -0.24 -0.49 0.10 0.55 5 1 0.17 -0.32 0.49 -0.04 0.07 -0.10 0.16 -0.27 0.40 6 6 0.00 -0.01 0.01 0.00 0.06 -0.06 -0.01 0.03 -0.02 7 1 0.05 0.00 -0.07 -0.25 0.02 0.31 -0.05 0.01 0.06 8 1 0.00 0.02 0.01 0.03 -0.34 -0.14 0.01 -0.21 -0.08 9 1 -0.03 0.05 -0.07 0.27 -0.42 0.53 0.11 -0.16 0.21 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.01 0.04 0.01 12 1 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.02 0.02 -0.04 -0.04 0.03 -0.06 -0.01 0.01 -0.02 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.03 0.02 0.01 0.00 0.00 -0.03 -0.02 -0.01 16 1 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3142.9991 3145.8980 3180.5877 Red. masses -- 1.1043 1.1013 1.1016 Frc consts -- 6.4273 6.4215 6.5659 IR Inten -- 0.1296 0.0958 1.9669 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.01 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 4 1 -0.05 0.01 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.03 -0.04 0.07 -0.01 0.02 -0.03 0.00 0.00 0.01 6 6 0.04 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.43 0.01 0.55 -0.02 0.00 0.03 0.00 0.00 0.00 8 1 -0.04 0.65 0.22 -0.01 0.14 0.05 0.00 0.01 0.00 9 1 0.02 -0.03 0.01 -0.04 0.06 -0.07 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 0.05 -0.07 0.04 -0.06 -0.06 -0.03 11 1 0.02 -0.08 -0.01 -0.12 0.67 0.12 -0.09 0.41 0.07 12 1 0.02 0.01 0.00 -0.18 -0.12 -0.03 0.76 0.42 0.15 13 1 0.04 -0.03 0.07 -0.29 0.25 -0.52 0.07 -0.08 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 -0.03 0.01 0.05 -0.01 0.00 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 7 and mass 14.00307 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 16 and mass 31.97207 Atom 28 has atomic number 16 and mass 31.97207 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 9 and mass 18.99840 Atom 32 has atomic number 9 and mass 18.99840 Molecular mass: 299.02265 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3598.524286370.530687536.02318 X 0.99998 0.00105 0.00690 Y -0.00061 0.99797 -0.06373 Z -0.00695 0.06372 0.99794 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02407 0.01360 0.01149 Rotational constants (GHZ): 0.50152 0.28330 0.23948 Zero-point vibrational energy 629884.9 (Joules/Mol) 150.54611 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.11 48.69 59.49 71.37 82.88 (Kelvin) 116.42 130.82 143.04 179.10 202.31 221.44 244.32 259.12 306.18 341.57 353.64 373.38 375.58 382.60 391.58 431.28 440.27 468.76 482.36 536.81 579.43 597.54 625.55 684.03 749.62 751.83 876.22 923.15 933.37 951.17 1039.44 1093.47 1100.98 1108.29 1120.16 1192.27 1208.39 1281.89 1323.53 1335.18 1426.56 1431.17 1441.88 1512.31 1522.44 1569.16 1597.32 1610.37 1685.30 1803.76 1849.26 1893.46 1913.87 1924.90 1926.95 1938.63 1959.48 2004.50 2029.57 2055.33 2068.56 2074.42 2077.34 2087.60 2091.62 2111.17 2129.55 2131.79 2158.96 4352.84 4375.58 4386.18 4391.76 4393.67 4413.38 4431.66 4451.69 4464.27 4500.19 4513.28 4515.26 4518.25 4522.07 4526.24 4576.15 Zero-point correction= 0.239910 (Hartree/Particle) Thermal correction to Energy= 0.261058 Thermal correction to Enthalpy= 0.262002 Thermal correction to Gibbs Free Energy= 0.188506 Sum of electronic and zero-point Energies= -1931.384149 Sum of electronic and thermal Energies= -1931.363002 Sum of electronic and thermal Enthalpies= -1931.362057 Sum of electronic and thermal Free Energies= -1931.435554 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.816 74.699 154.686 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.983 Rotational 0.889 2.981 33.513 Vibrational 162.039 68.737 78.190 Vibration 1 0.593 1.985 6.129 Vibration 2 0.594 1.983 5.590 Vibration 3 0.594 1.981 5.193 Vibration 4 0.595 1.978 4.833 Vibration 5 0.596 1.974 4.538 Vibration 6 0.600 1.962 3.869 Vibration 7 0.602 1.956 3.640 Vibration 8 0.604 1.950 3.466 Vibration 9 0.610 1.929 3.030 Vibration 10 0.615 1.913 2.796 Vibration 11 0.619 1.898 2.623 Vibration 12 0.625 1.880 2.438 Vibration 13 0.629 1.867 2.327 Vibration 14 0.644 1.821 2.019 Vibration 15 0.656 1.783 1.822 Vibration 16 0.660 1.770 1.761 Vibration 17 0.668 1.747 1.665 Vibration 18 0.669 1.744 1.655 Vibration 19 0.672 1.736 1.623 Vibration 20 0.675 1.725 1.582 Vibration 21 0.692 1.674 1.418 Vibration 22 0.696 1.662 1.384 Vibration 23 0.710 1.624 1.281 Vibration 24 0.716 1.605 1.235 Vibration 25 0.745 1.527 1.067 Vibration 26 0.768 1.464 0.953 Vibration 27 0.779 1.437 0.908 Vibration 28 0.795 1.394 0.843 Vibration 29 0.832 1.305 0.723 Vibration 30 0.876 1.203 0.608 Vibration 31 0.878 1.200 0.604 Vibration 32 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.196621D-86 -86.706370 -199.648796 Total V=0 0.441125D+24 23.644562 54.443616 Vib (Bot) 0.205613-101 -101.686949 -234.142854 Vib (Bot) 1 0.802955D+01 0.904691 2.083129 Vib (Bot) 2 0.611620D+01 0.786481 1.810940 Vib (Bot) 3 0.500351D+01 0.699275 1.610140 Vib (Bot) 4 0.416770D+01 0.619897 1.427365 Vib (Bot) 5 0.358601D+01 0.554612 1.277041 Vib (Bot) 6 0.254477D+01 0.405648 0.934039 Vib (Bot) 7 0.226095D+01 0.354290 0.815783 Vib (Bot) 8 0.206454D+01 0.314824 0.724909 Vib (Bot) 9 0.163997D+01 0.214835 0.494676 Vib (Bot) 10 0.144585D+01 0.160123 0.368697 Vib (Bot) 11 0.131596D+01 0.119244 0.274570 Vib (Bot) 12 0.118682D+01 0.074384 0.171275 Vib (Bot) 13 0.111520D+01 0.047353 0.109033 Vib (Bot) 14 0.932266D+00 -0.030460 -0.070138 Vib (Bot) 15 0.826901D+00 -0.082546 -0.190070 Vib (Bot) 16 0.795620D+00 -0.099295 -0.228634 Vib (Bot) 17 0.748627D+00 -0.125734 -0.289514 Vib (Bot) 18 0.743675D+00 -0.128617 -0.296151 Vib (Bot) 19 0.728265D+00 -0.137711 -0.317091 Vib (Bot) 20 0.709302D+00 -0.149169 -0.343473 Vib (Bot) 21 0.634526D+00 -0.197551 -0.454877 Vib (Bot) 22 0.619377D+00 -0.208045 -0.479041 Vib (Bot) 23 0.574969D+00 -0.240355 -0.553439 Vib (Bot) 24 0.555512D+00 -0.255307 -0.587866 Vib (Bot) 25 0.486928D+00 -0.312535 -0.719638 Vib (Bot) 26 0.441688D+00 -0.354885 -0.817152 Vib (Bot) 27 0.424296D+00 -0.372331 -0.857323 Vib (Bot) 28 0.399255D+00 -0.398750 -0.918156 Vib (Bot) 29 0.353162D+00 -0.452026 -1.040829 Vib (Bot) 30 0.309521D+00 -0.509310 -1.172730 Vib (Bot) 31 0.308176D+00 -0.511201 -1.177084 Vib (Bot) 32 0.242915D+00 -0.614545 -1.415043 Vib (V=0) 0.461300D+09 8.663983 19.949559 Vib (V=0) 1 0.854511D+01 0.931717 2.145359 Vib (V=0) 2 0.663660D+01 0.821946 1.892600 Vib (V=0) 3 0.552843D+01 0.742602 1.709904 Vib (V=0) 4 0.469759D+01 0.671875 1.547049 Vib (V=0) 5 0.412070D+01 0.614971 1.416024 Vib (V=0) 6 0.309342D+01 0.490439 1.129278 Vib (V=0) 7 0.281557D+01 0.449567 1.035165 Vib (V=0) 8 0.262423D+01 0.419001 0.964786 Vib (V=0) 9 0.221449D+01 0.345275 0.795024 Vib (V=0) 10 0.202986D+01 0.307467 0.707968 Vib (V=0) 11 0.190775D+01 0.280522 0.645925 Vib (V=0) 12 0.178784D+01 0.252329 0.581009 Vib (V=0) 13 0.172216D+01 0.236073 0.543578 Vib (V=0) 14 0.155788D+01 0.192535 0.443329 Vib (V=0) 15 0.146632D+01 0.166227 0.382753 Vib (V=0) 16 0.143969D+01 0.158268 0.364425 Vib (V=0) 17 0.140025D+01 0.146204 0.336648 Vib (V=0) 18 0.139613D+01 0.144927 0.333706 Vib (V=0) 19 0.138339D+01 0.140943 0.324534 Vib (V=0) 20 0.136782D+01 0.136029 0.313218 Vib (V=0) 21 0.130785D+01 0.116558 0.268385 Vib (V=0) 22 0.129601D+01 0.112607 0.259288 Vib (V=0) 23 0.126196D+01 0.101047 0.232669 Vib (V=0) 24 0.124739D+01 0.096003 0.221054 Vib (V=0) 25 0.119792D+01 0.078430 0.180591 Vib (V=0) 26 0.116715D+01 0.067126 0.154564 Vib (V=0) 27 0.115576D+01 0.062869 0.144762 Vib (V=0) 28 0.113985D+01 0.056847 0.130894 Vib (V=0) 29 0.111215D+01 0.046162 0.106292 Vib (V=0) 30 0.108805D+01 0.036649 0.084387 Vib (V=0) 31 0.108734D+01 0.036367 0.083738 Vib (V=0) 32 0.105588D+01 0.023617 0.054379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.203241D+09 8.308011 19.129903 Rotational 0.470509D+07 6.672568 15.364155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002044 0.000004061 0.000001348 2 6 -0.000006147 0.000004094 0.000002160 3 1 -0.000007603 0.000001835 0.000001900 4 1 -0.000006808 0.000006750 0.000003022 5 1 -0.000008828 0.000004677 0.000002747 6 6 -0.000000762 0.000007888 0.000001771 7 1 -0.000000322 0.000010400 0.000002379 8 1 0.000001917 0.000007699 0.000001184 9 1 -0.000002838 0.000008717 0.000002445 10 6 -0.000002314 0.000000079 0.000000521 11 1 0.000000411 -0.000000943 -0.000000243 12 1 -0.000003762 -0.000002519 0.000000255 13 1 -0.000004161 0.000000774 0.000000864 14 6 0.000000665 0.000003460 0.000000060 15 1 0.000000704 0.000000359 0.000000189 16 1 0.000001214 0.000005448 0.000000940 17 6 0.000006008 0.000002009 -0.000000443 18 1 0.000006258 0.000005148 -0.000000276 19 1 0.000005229 0.000000341 -0.000000926 20 6 0.000007631 0.000001006 -0.000001639 21 1 0.000006710 -0.000001503 -0.000001719 22 1 0.000010781 0.000000791 -0.000002007 23 1 0.000008109 0.000003259 -0.000000993 24 7 -0.000000116 -0.000006270 -0.000001145 25 8 0.000005786 -0.000006925 -0.000002721 26 8 -0.000005913 -0.000004232 0.000000711 27 16 0.000001294 -0.000008647 -0.000002203 28 16 -0.000002869 -0.000006483 -0.000001145 29 8 0.000003304 -0.000012679 -0.000003114 30 8 -0.000004236 -0.000010712 -0.000001479 31 9 -0.000000146 -0.000009767 -0.000002127 32 9 -0.000007153 -0.000008115 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012679 RMS 0.000004648 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 --- 0.00020 0.00040 0.00056 0.00080 0.00109 Eigenvalues --- 0.00112 0.00139 0.00149 0.00181 0.00190 Eigenvalues --- 0.00248 0.00279 0.00326 0.00363 0.00566 Eigenvalues --- 0.00630 0.00663 0.00707 0.00853 0.01148 Eigenvalues --- 0.01876 0.01891 0.02799 0.03849 0.04003 Eigenvalues --- 0.04090 0.04382 0.04642 0.04757 0.05164 Eigenvalues --- 0.05235 0.05371 0.05924 0.05984 0.06201 Eigenvalues --- 0.06684 0.07221 0.07701 0.08538 0.09704 Eigenvalues --- 0.09843 0.09887 0.09933 0.10132 0.10518 Eigenvalues --- 0.10566 0.11122 0.11382 0.11521 0.13185 Eigenvalues --- 0.13759 0.14790 0.15074 0.15858 0.16269 Eigenvalues --- 0.17600 0.17649 0.18172 0.20756 0.21357 Eigenvalues --- 0.24146 0.26720 0.33373 0.36392 0.37529 Eigenvalues --- 0.38111 0.41765 0.51167 0.54403 0.57733 Eigenvalues --- 0.62810 0.65079 0.65704 0.66567 0.71568 Eigenvalues --- 0.75336 0.76628 0.79900 0.80254 0.80673 Eigenvalues --- 0.82664 0.83444 0.84784 0.85160 0.85968 Eigenvalues --- 0.89922 0.97537 1.12667 1.52008 1.56456 Angle between quadratic step and forces= 74.81 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000104 -0.000068 0.000132 -0.000030 0.000132 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.11840 0.00000 0.00000 -0.00166 -0.00142 0.11699 Y1 -0.97091 0.00000 0.00000 -0.00166 -0.00152 -0.97243 Z1 0.00000 0.00000 0.00000 0.00010 0.00003 0.00003 X2 -0.08061 -0.00001 0.00000 -0.00594 -0.00485 -0.08545 Y2 -4.27190 0.00000 0.00000 -0.00105 -0.00097 -4.27287 Z2 0.81221 0.00000 0.00000 0.00135 0.00128 0.81348 X3 1.77682 -0.00001 0.00000 -0.00649 -0.00524 1.77158 Y3 -4.92611 0.00000 0.00000 -0.00325 -0.00267 -4.92878 Z3 1.42834 0.00000 0.00000 0.00066 0.00065 1.42899 X4 -1.44034 -0.00001 0.00000 -0.00560 -0.00448 -1.44483 Y4 -4.53044 0.00001 0.00000 0.00142 0.00114 -4.52929 Z4 2.34180 0.00000 0.00000 0.00207 0.00196 2.34376 X5 -0.68534 -0.00001 0.00000 -0.00825 -0.00682 -0.69216 Y5 -5.35256 0.00000 0.00000 -0.00081 -0.00089 -5.35345 Z5 -0.83780 0.00000 0.00000 0.00205 0.00196 -0.83585 X6 -2.96947 0.00000 0.00000 0.00009 0.00007 -2.96940 Y6 0.15363 0.00001 0.00000 0.00204 0.00136 0.15499 Z6 -0.90822 0.00000 0.00000 -0.00112 -0.00128 -0.90950 X7 -4.23436 0.00000 0.00000 -0.00050 -0.00056 -4.23492 Y7 0.09951 0.00001 0.00000 0.00415 0.00313 0.10264 Z7 0.72007 0.00000 0.00000 -0.00150 -0.00170 0.71837 X8 -2.82836 0.00000 0.00000 0.00281 0.00229 -2.82607 Y8 2.09075 0.00001 0.00000 0.00173 0.00108 2.09183 Z8 -1.60182 0.00000 0.00000 -0.00149 -0.00165 -1.60347 X9 -3.72507 0.00000 0.00000 -0.00105 -0.00071 -3.72578 Y9 -1.04832 0.00001 0.00000 0.00276 0.00187 -1.04644 Z9 -2.40483 0.00000 0.00000 -0.00111 -0.00129 -2.40612 X10 2.21146 0.00000 0.00000 -0.00057 -0.00033 2.21112 Y10 -0.62517 0.00000 0.00000 -0.00532 -0.00463 -0.62980 Z10 -2.67116 0.00000 0.00000 0.00044 0.00044 -2.67072 X11 2.59665 0.00000 0.00000 0.00251 0.00223 2.59889 Y11 1.36776 0.00000 0.00000 -0.00596 -0.00516 1.36260 Z11 -3.02258 0.00000 0.00000 0.00015 0.00016 -3.02242 X12 3.97301 0.00000 0.00000 -0.00209 -0.00160 3.97141 Y12 -1.62249 0.00000 0.00000 -0.00788 -0.00673 -1.62921 Z12 -2.31612 0.00000 0.00000 0.00083 0.00089 -2.31523 X13 1.28711 0.00000 0.00000 -0.00160 -0.00110 1.28601 Y13 -1.43948 0.00000 0.00000 -0.00421 -0.00377 -1.44325 Z13 -4.32684 0.00000 0.00000 0.00047 0.00044 -4.32640 X14 1.20508 0.00000 0.00000 -0.00049 -0.00078 1.20430 Y14 0.77526 0.00000 0.00000 -0.00231 -0.00189 0.77337 Z14 2.73736 0.00000 0.00000 0.00000 -0.00003 2.73732 X15 2.98695 0.00000 0.00000 -0.00189 -0.00198 2.98497 Y15 -0.08790 0.00000 0.00000 -0.00454 -0.00365 -0.09155 Z15 3.30884 0.00000 0.00000 0.00098 0.00100 3.30984 X16 -0.17616 0.00000 0.00000 -0.00161 -0.00185 -0.17801 Y16 0.39986 0.00001 0.00000 -0.00019 -0.00014 0.39973 Z16 4.23137 0.00000 0.00000 -0.00050 -0.00057 4.23080 X17 1.53083 0.00001 0.00000 0.00360 0.00256 1.53339 Y17 3.62043 0.00000 0.00000 -0.00289 -0.00238 3.61806 Z17 2.29722 0.00000 0.00000 -0.00045 -0.00047 2.29675 X18 -0.31964 0.00001 0.00000 0.00490 0.00364 -0.31600 Y18 4.49364 0.00001 0.00000 -0.00018 -0.00016 4.49348 Z18 1.99922 0.00000 0.00000 -0.00059 -0.00067 1.99855 X19 2.64388 0.00001 0.00000 0.00407 0.00300 2.64688 Y19 3.95139 0.00000 0.00000 -0.00481 -0.00400 3.94739 Z19 0.59205 0.00000 0.00000 -0.00047 -0.00046 0.59159 X20 2.86349 0.00001 0.00000 0.00561 0.00417 2.86766 Y20 4.86742 0.00000 0.00000 -0.00464 -0.00377 4.86365 Z20 4.53310 0.00000 0.00000 -0.00066 -0.00064 4.53245 X21 4.73843 0.00001 0.00000 0.00414 0.00291 4.74135 Y21 4.04699 0.00000 0.00000 -0.00793 -0.00657 4.04041 Z21 4.81827 0.00000 0.00000 -0.00044 -0.00036 4.81791 X22 3.10303 0.00001 0.00000 0.00942 0.00745 3.11048 Y22 6.89344 0.00000 0.00000 -0.00517 -0.00424 6.88919 Z22 4.20675 0.00000 0.00000 -0.00120 -0.00117 4.20558 X23 1.78891 0.00001 0.00000 0.00516 0.00374 1.79264 Y23 4.62617 0.00000 0.00000 -0.00224 -0.00166 4.62452 Z23 6.28399 0.00000 0.00000 -0.00062 -0.00063 6.28335 X24 7.04715 0.00000 0.00000 -0.00089 -0.00095 7.04620 Y24 0.04843 -0.00001 0.00000 0.00255 0.00452 0.05295 Z24 1.19611 0.00000 0.00000 -0.00066 -0.00051 1.19560 X25 7.30614 0.00001 0.00000 -0.00043 -0.00159 7.30455 Y25 4.40233 -0.00001 0.00000 0.00258 0.00462 4.40695 Z25 -0.40998 0.00000 0.00000 -0.00094 -0.00079 -0.41077 X26 6.02987 -0.00001 0.00000 -0.00177 -0.00086 6.02901 Y26 -3.87148 0.00000 0.00000 0.00129 0.00299 -3.86849 Z26 3.45589 0.00000 0.00000 -0.00299 -0.00287 3.45302 X27 8.73522 0.00000 0.00000 -0.00034 -0.00089 8.73433 Y27 2.07913 -0.00001 0.00000 0.00273 0.00515 2.08428 Z27 -0.25849 0.00000 0.00000 0.00019 0.00039 -0.25810 X28 8.03423 0.00000 0.00000 -0.00058 0.00006 8.03429 Y28 -2.66921 -0.00001 0.00000 0.00283 0.00506 -2.66415 Z28 2.03367 0.00000 0.00000 -0.00006 0.00011 2.03379 X29 11.39894 0.00000 0.00000 -0.00070 -0.00129 11.39764 Y29 2.13510 -0.00001 0.00000 0.00312 0.00625 2.14135 Z29 0.36980 0.00000 0.00000 0.00175 0.00203 0.37184 X30 10.62561 0.00000 0.00000 -0.00163 -0.00098 10.62463 Y30 -2.83363 -0.00001 0.00000 0.00393 0.00685 -2.82678 Z30 2.89658 0.00000 0.00000 0.00336 0.00362 2.90020 X31 8.69575 0.00000 0.00000 0.00143 0.00126 8.69701 Y31 0.97977 -0.00001 0.00000 0.00251 0.00491 0.98468 Z31 -3.17619 0.00000 0.00000 0.00028 0.00048 -3.17571 X32 8.06316 -0.00001 0.00000 0.00379 0.00492 8.06808 Y32 -4.22878 -0.00001 0.00000 0.00361 0.00585 -4.22293 Z32 -0.67215 0.00000 0.00000 -0.00051 -0.00034 -0.67249 Item Value Threshold Converged? 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 2 hours 45 minutes 4.1 seconds. File lengths (MBytes): RWF= 695 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 17 00:46:50 2018.