Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/p1113_cHN1_freq_b3lyp_6311gdp_gd3bj_SMD.com Output=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/p1113_cHN1_freq_b3lyp_6311gdp_gd3bj_SMD.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1154516.cx1/Gau-43841.inp" -scrdir="/tmp/pbs.1154516.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 43842. 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 30-Jan-2018 ****************************************** %chk=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_freq/p1113_cHN 1_freq_b3lyp_6311gdp_gd3bj_SMD.chk %nprocshared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) scrf=(smd,solvent=generic) int=ultrafine empi ricaldispersion=gd3bj ---------------------------------------------------------------------- 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=2,38=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; --------------------------------------- p1113_cHN1_freq_b3lyp_6311gdp_gd3bj_SMD --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.09244 -0.47899 0. C -0.1992 -2.22489 0.43293 H 0.78266 -2.56971 0.7635 H -0.92177 -2.36036 1.23988 H -0.51537 -2.79886 -0.44024 C -1.72561 0.11662 -0.48295 H -2.39569 0.09007 0.37821 H -1.64978 1.14099 -0.85171 H -2.12534 -0.52049 -1.27411 C 1.01621 -0.29962 -1.41317 H 1.22365 0.75429 -1.59906 H 1.94644 -0.83072 -1.22506 H 0.52576 -0.72877 -2.28945 C 0.48203 0.44693 1.44756 H 1.42474 -0.00944 1.75131 H -0.2494 0.24937 2.23796 C 0.65465 1.95222 1.21272 H -0.32439 2.41411 1.05333 H 1.24477 2.12597 0.31086 C 1.35847 2.61375 2.39578 H 2.35052 2.1799 2.54839 H 1.48531 3.68566 2.22181 H 0.78879 2.48725 3.32183 N 3.57414 0.06122 0.63275 O 3.71005 2.36552 -0.21676 O 3.03676 -2.01461 1.82654 S 4.46689 1.13647 -0.13679 S 4.09734 -1.37683 1.07517 O 5.87643 1.16679 0.19574 O 5.46838 -1.46297 1.53276 F 4.44632 0.555 -1.68082 F 4.11445 -2.20092 -0.35734 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 -0.092437 -0.478992 0.000000 2 6 0 -0.199204 -2.224892 0.432931 3 1 0 0.782657 -2.569706 0.763502 4 1 0 -0.921766 -2.360359 1.239883 5 1 0 -0.515370 -2.798862 -0.440239 6 6 0 -1.725606 0.116617 -0.482946 7 1 0 -2.395688 0.090067 0.378213 8 1 0 -1.649777 1.140993 -0.851708 9 1 0 -2.125344 -0.520493 -1.274113 10 6 0 1.016214 -0.299616 -1.413173 11 1 0 1.223649 0.754287 -1.599058 12 1 0 1.946443 -0.830717 -1.225056 13 1 0 0.525756 -0.728773 -2.289452 14 6 0 0.482034 0.446933 1.447559 15 1 0 1.424739 -0.009444 1.751314 16 1 0 -0.249400 0.249370 2.237963 17 6 0 0.654649 1.952222 1.212720 18 1 0 -0.324388 2.414105 1.053325 19 1 0 1.244774 2.125971 0.310858 20 6 0 1.358471 2.613752 2.395781 21 1 0 2.350516 2.179903 2.548391 22 1 0 1.485311 3.685658 2.221809 23 1 0 0.788788 2.487252 3.321832 24 7 0 3.574139 0.061221 0.632751 25 8 0 3.710047 2.365523 -0.216758 26 8 0 3.036761 -2.014614 1.826538 27 16 0 4.466886 1.136466 -0.136794 28 16 0 4.097342 -1.376835 1.075175 29 8 0 5.876433 1.166785 0.195743 30 8 0 5.468381 -1.462972 1.532763 31 9 0 4.446316 0.555002 -1.680816 32 9 0 4.114446 -2.200919 -0.357337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801942 0.000000 3 H 2.391612 1.091891 0.000000 4 H 2.400966 1.091613 1.782084 0.000000 5 H 2.398850 1.091709 1.785043 1.783326 0.000000 6 C 1.804225 2.941326 3.880895 3.122452 3.156978 7 H 2.402465 3.191641 4.162297 2.986555 3.542791 8 H 2.403137 3.883766 4.721750 4.142972 4.120515 9 H 2.399541 3.086906 4.099710 3.339743 2.911757 10 C 1.805087 2.931216 3.153692 3.878290 3.088459 11 H 2.410404 3.876725 4.101840 4.728997 4.122125 12 H 2.404476 3.049007 2.886667 4.079504 3.248085 13 H 2.384564 3.189876 3.574292 4.148927 2.964591 14 C 1.811845 2.938061 3.107800 3.145580 3.885072 15 H 2.364191 3.046889 2.818330 3.360721 4.043239 16 H 2.358734 3.063108 3.344603 2.873835 4.066353 17 C 2.817735 4.334215 4.545989 4.591751 5.164689 18 H 3.087605 4.681971 5.113504 4.815306 5.426070 19 H 2.944588 4.585846 4.740023 5.067952 5.283582 20 C 4.172525 5.449001 5.464809 5.592617 6.391454 21 H 4.419507 5.511666 5.310630 5.747521 6.475594 22 H 4.976950 6.400959 6.461421 6.581225 7.289597 23 H 4.539794 5.614818 5.667267 5.546155 6.617931 24 N 3.759785 4.416374 3.838130 5.142550 5.104456 25 O 4.753644 6.064342 5.821255 6.775652 6.676449 26 O 3.935258 3.529565 2.553264 4.016670 4.286136 27 S 4.838992 5.778902 5.302809 6.569672 6.356238 28 S 4.417734 4.426283 3.536555 5.117215 5.059224 29 O 6.194700 6.962262 6.342734 7.729585 7.548906 30 O 5.851519 5.823373 4.875719 6.459494 6.440700 31 F 4.949198 5.811763 5.400082 6.770976 6.116025 32 F 4.559670 4.385507 3.534558 5.285827 4.669005 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091367 1.781442 0.000000 9 H 1.091625 1.782148 1.779080 0.000000 10 C 2.925090 3.873240 3.081900 3.152382 0.000000 11 H 3.217209 4.177366 2.994103 3.598112 1.090089 12 H 3.864209 4.719366 4.118231 4.083882 1.087558 13 H 3.007786 4.040021 3.208750 2.846511 1.092058 14 C 2.951209 3.090653 3.211381 3.891251 3.004409 15 H 3.864257 4.060908 4.189496 4.692278 3.203915 16 H 3.098411 2.844398 3.507437 4.055432 3.903070 17 C 3.451136 3.669956 3.198489 4.475156 3.478048 18 H 3.098708 3.185469 2.647002 4.155993 3.904498 19 H 3.672980 4.171619 3.271111 4.568764 2.984626 20 C 4.902477 4.953108 4.665272 5.952191 4.807596 21 H 5.482784 5.621703 5.351855 6.475878 4.860285 22 H 5.510330 5.602613 5.074505 6.553625 5.414384 23 H 5.139886 4.955025 5.017713 6.217830 5.498966 24 N 5.416193 5.975321 5.537041 6.038098 3.295298 25 O 5.888528 6.543064 5.534469 6.595368 3.973803 26 O 5.705787 6.003235 6.252559 6.204334 4.185637 27 S 6.285449 6.960970 6.158302 6.891771 3.949508 28 S 6.210061 6.693056 6.563666 6.706288 4.104342 29 O 7.704185 8.343896 7.598793 8.308780 5.325474 30 O 7.636205 8.098673 7.945723 8.150551 5.463856 31 F 6.302356 7.160222 6.180061 6.671492 3.545082 32 F 6.284342 6.940569 6.681246 6.526813 3.785338 11 12 13 14 15 11 H 0.000000 12 H 1.781726 0.000000 13 H 1.778529 1.778112 0.000000 14 C 3.150609 3.304505 3.917837 0.000000 15 H 3.442196 3.131364 4.201594 1.090523 0.000000 16 H 4.140959 4.240379 4.696288 1.094881 1.762542 17 C 3.108843 3.918703 4.412432 1.533245 2.175145 18 H 3.490924 4.569088 4.666325 2.162291 3.069238 19 H 2.351540 3.404905 3.927870 2.166340 2.582111 20 C 4.408461 5.031952 5.815264 2.522374 2.702015 21 H 4.528084 4.844173 5.932526 2.776012 2.507117 22 H 4.822907 5.700102 6.384311 3.477839 3.725428 23 H 5.235211 5.746588 6.472906 2.787454 3.017358 24 N 3.314531 2.626099 4.296045 3.220838 2.424066 25 O 3.269405 3.787204 4.900045 4.107433 3.838803 26 O 4.763286 3.450019 4.989981 3.567838 2.573904 27 S 3.578109 3.377389 4.862670 4.343348 3.759351 28 S 4.466689 3.196197 4.949437 4.066356 3.077292 29 O 5.003985 4.631793 6.196699 5.584333 4.860133 30 O 5.722088 4.517672 6.291098 5.340286 4.302505 31 F 3.229858 2.894356 4.170049 5.051133 4.607390 32 F 4.316459 2.707513 4.333472 4.843881 4.059987 16 17 18 19 20 16 H 0.000000 17 C 2.183605 0.000000 18 H 2.468819 1.094192 0.000000 19 H 3.076999 1.091692 1.759701 0.000000 20 C 2.863644 1.527292 2.161958 2.144239 0.000000 21 H 3.253135 2.170673 3.073302 2.496423 1.093466 22 H 3.849358 2.170958 2.501442 2.478349 1.093315 23 H 2.694573 2.180047 2.527971 3.066661 1.094583 24 N 4.151091 3.526425 4.572905 3.129337 3.812201 25 O 5.116735 3.398482 4.229910 2.532456 3.523760 26 O 4.011701 4.667657 5.613264 4.759511 4.956054 27 S 5.354415 4.125506 5.099515 3.400223 4.273003 28 S 4.784431 4.790999 5.824380 4.581591 5.016991 29 O 6.522127 5.377563 6.382902 4.731337 5.229327 30 O 6.010195 5.910837 6.986971 5.675599 5.852849 31 F 6.123723 4.970062 5.804430 4.084676 5.512883 32 F 5.637610 5.628841 6.556803 5.234833 6.193231 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769652 1.769568 0.000000 24 N 3.107369 4.474914 4.568913 0.000000 25 O 3.086880 3.555111 4.590228 2.459663 0.000000 26 O 4.311146 5.920839 5.249389 2.454179 4.879956 27 S 3.574633 4.577246 5.226387 1.595415 1.445607 28 S 4.227547 5.810879 5.561040 1.592949 3.977981 29 O 4.358148 5.452671 6.115570 2.591101 2.510051 30 O 4.901339 6.545840 6.379940 2.592554 4.561791 31 F 4.991881 5.813694 6.491347 2.521330 2.442037 32 F 5.544935 6.943784 6.824605 2.527743 4.586469 26 27 28 29 30 26 O 0.000000 27 S 3.978597 0.000000 28 S 1.447805 2.814625 0.000000 29 O 4.565581 1.448559 3.226231 0.000000 30 O 2.510655 3.247690 1.447948 2.978213 0.000000 31 F 4.570701 1.650008 3.383676 2.437414 3.929876 32 F 2.442422 3.363182 1.652724 3.840824 2.439300 31 32 31 F 0.000000 32 F 3.075197 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 2.628015 -0.453105 0.368660 2 6 0 2.734782 -2.199005 -0.064271 3 1 0 1.752921 -2.543819 -0.394842 4 1 0 3.457344 -2.334472 -0.871223 5 1 0 3.050948 -2.772975 0.808899 6 6 0 4.261184 0.142504 0.851606 7 1 0 4.931266 0.115954 -0.009553 8 1 0 4.185355 1.166880 1.220368 9 1 0 4.660922 -0.494606 1.642773 10 6 0 1.519364 -0.273729 1.781833 11 1 0 1.311929 0.780174 1.967718 12 1 0 0.589135 -0.804830 1.593716 13 1 0 2.009822 -0.702886 2.658112 14 6 0 2.053544 0.472820 -1.078899 15 1 0 1.110839 0.016443 -1.382654 16 1 0 2.784978 0.275257 -1.869303 17 6 0 1.880929 1.978109 -0.844060 18 1 0 2.859966 2.439992 -0.684665 19 1 0 1.290804 2.151858 0.057802 20 6 0 1.177107 2.639639 -2.027121 21 1 0 0.185062 2.205790 -2.179731 22 1 0 1.050267 3.711545 -1.853149 23 1 0 1.746790 2.513139 -2.953172 24 7 0 -1.038561 0.087108 -0.264091 25 8 0 -1.174469 2.391410 0.585418 26 8 0 -0.501183 -1.988727 -1.457878 27 16 0 -1.931308 1.162353 0.505454 28 16 0 -1.561764 -1.350948 -0.706515 29 8 0 -3.340855 1.192672 0.172917 30 8 0 -2.932803 -1.437085 -1.164103 31 9 0 -1.910738 0.580889 2.049476 32 9 0 -1.578868 -2.175032 0.725997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015012 0.2833152 0.2394134 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 1849.1174569823 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 = 1849.0462863342 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 = 1849.0699316205 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 2421 1033. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-11 for 2036 2006. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405883 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -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 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 33 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.60D-14 1.01D-09 XBig12= 1.05D+02 2.76D+00. AX will form 12 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.60D-14 1.01D-09 XBig12= 2.97D+01 1.17D+00. 97 vectors produced by pass 2 Test12= 2.60D-14 1.01D-09 XBig12= 3.34D-01 6.40D-02. 96 vectors produced by pass 3 Test12= 2.60D-14 1.01D-09 XBig12= 1.28D-03 4.17D-03. 96 vectors produced by pass 4 Test12= 2.60D-14 1.01D-09 XBig12= 4.17D-06 1.96D-04. 76 vectors produced by pass 5 Test12= 2.60D-14 1.01D-09 XBig12= 1.11D-08 9.58D-06. 14 vectors produced by pass 6 Test12= 2.60D-14 1.01D-09 XBig12= 1.28D-11 3.37D-07. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 2.60D-14 1.01D-09 XBig12= 1.36D-14 9.14D-09. 1 vectors produced by pass 8 Test12= 2.60D-14 1.01D-09 XBig12= 3.47D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 99 vectors. Isotropic polarizability for W= 0.000000 185.16 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 -- -89.12489 -89.12382 -77.12231 -24.70184 -24.70036 Alpha occ. eigenvalues -- -19.15014 -19.14996 -19.14876 -19.14804 -14.34703 Alpha occ. eigenvalues -- -10.18688 -10.18622 -10.18500 -10.18423 -10.17224 Alpha occ. eigenvalues -- -10.15362 -8.18282 -8.18170 -6.61751 -6.14745 Alpha occ. eigenvalues -- -6.14631 -6.14441 -6.14393 -6.14330 -6.14284 Alpha occ. eigenvalues -- -4.77796 -4.77791 -4.77759 -1.25442 -1.24744 Alpha occ. eigenvalues -- -1.14139 -1.13069 -1.05265 -1.04901 -0.95187 Alpha occ. eigenvalues -- -0.83138 -0.78131 -0.73885 -0.72253 -0.72137 Alpha occ. eigenvalues -- -0.69598 -0.63926 -0.60356 -0.59962 -0.55775 Alpha occ. eigenvalues -- -0.55198 -0.53252 -0.52386 -0.50405 -0.48432 Alpha occ. eigenvalues -- -0.47585 -0.47169 -0.45818 -0.45543 -0.45285 Alpha occ. eigenvalues -- -0.44986 -0.44252 -0.43253 -0.42746 -0.42120 Alpha occ. eigenvalues -- -0.41837 -0.40967 -0.40517 -0.40080 -0.39539 Alpha occ. eigenvalues -- -0.39342 -0.38929 -0.37354 -0.36778 -0.36634 Alpha occ. eigenvalues -- -0.35114 -0.34644 -0.34337 -0.34080 -0.33576 Alpha occ. eigenvalues -- -0.33156 -0.32270 -0.30655 Alpha virt. eigenvalues -- -0.01235 0.00559 0.03467 0.04499 0.04806 Alpha virt. eigenvalues -- 0.05393 0.05618 0.06046 0.06331 0.06957 Alpha virt. eigenvalues -- 0.08311 0.09093 0.09824 0.10246 0.10660 Alpha virt. eigenvalues -- 0.11192 0.11777 0.12188 0.12685 0.12910 Alpha virt. eigenvalues -- 0.13558 0.13949 0.14910 0.15058 0.15986 Alpha virt. eigenvalues -- 0.16466 0.17332 0.18927 0.19276 0.20540 Alpha virt. eigenvalues -- 0.20968 0.21409 0.22873 0.23120 0.24716 Alpha virt. eigenvalues -- 0.24989 0.25454 0.26411 0.27039 0.28287 Alpha virt. eigenvalues -- 0.29967 0.32979 0.34321 0.34739 0.35041 Alpha virt. eigenvalues -- 0.36708 0.39065 0.41385 0.41960 0.43306 Alpha virt. eigenvalues -- 0.45313 0.46151 0.46606 0.47678 0.49616 Alpha virt. eigenvalues -- 0.50892 0.53829 0.54128 0.54876 0.55823 Alpha virt. eigenvalues -- 0.56819 0.57477 0.57755 0.58362 0.58672 Alpha virt. eigenvalues -- 0.59518 0.59926 0.60286 0.60613 0.61602 Alpha virt. eigenvalues -- 0.61926 0.62509 0.63245 0.63822 0.64708 Alpha virt. eigenvalues -- 0.64867 0.65816 0.66159 0.67188 0.69220 Alpha virt. eigenvalues -- 0.69727 0.69959 0.71538 0.74293 0.74681 Alpha virt. eigenvalues -- 0.78796 0.79303 0.80610 0.82432 0.83041 Alpha virt. eigenvalues -- 0.83650 0.84238 0.85244 0.86308 0.86782 Alpha virt. eigenvalues -- 0.87844 0.88190 0.89488 0.89912 0.90635 Alpha virt. eigenvalues -- 0.92733 0.93314 0.94595 0.96630 0.98038 Alpha virt. eigenvalues -- 0.99342 1.00740 1.01856 1.02785 1.03307 Alpha virt. eigenvalues -- 1.04353 1.05821 1.06736 1.06927 1.08716 Alpha virt. eigenvalues -- 1.09376 1.10810 1.12091 1.12684 1.14308 Alpha virt. eigenvalues -- 1.15303 1.16738 1.19023 1.19125 1.20817 Alpha virt. eigenvalues -- 1.24391 1.26120 1.27163 1.28269 1.30587 Alpha virt. eigenvalues -- 1.35717 1.37676 1.38897 1.41463 1.42778 Alpha virt. eigenvalues -- 1.43610 1.45017 1.45757 1.47499 1.49716 Alpha virt. eigenvalues -- 1.51274 1.51781 1.52192 1.52904 1.53367 Alpha virt. eigenvalues -- 1.53756 1.54952 1.55746 1.56769 1.57638 Alpha virt. eigenvalues -- 1.58320 1.59397 1.61495 1.62471 1.63191 Alpha virt. eigenvalues -- 1.64651 1.66296 1.67200 1.68597 1.69551 Alpha virt. eigenvalues -- 1.70867 1.71731 1.72522 1.73135 1.73740 Alpha virt. eigenvalues -- 1.74857 1.75900 1.78204 1.79208 1.79588 Alpha virt. eigenvalues -- 1.81745 1.84824 1.85711 1.87862 1.88317 Alpha virt. eigenvalues -- 1.89908 1.92527 1.93727 1.94737 1.97945 Alpha virt. eigenvalues -- 2.00285 2.00775 2.03056 2.06731 2.08167 Alpha virt. eigenvalues -- 2.10186 2.11803 2.12560 2.13545 2.15870 Alpha virt. eigenvalues -- 2.16976 2.17224 2.18879 2.21873 2.23019 Alpha virt. eigenvalues -- 2.23864 2.29449 2.30480 2.33225 2.35014 Alpha virt. eigenvalues -- 2.36869 2.37963 2.41403 2.41684 2.44117 Alpha virt. eigenvalues -- 2.44946 2.45953 2.46675 2.47059 2.47618 Alpha virt. eigenvalues -- 2.48164 2.49605 2.51396 2.53791 2.54743 Alpha virt. eigenvalues -- 2.55963 2.56390 2.58624 2.59924 2.60805 Alpha virt. eigenvalues -- 2.61485 2.62074 2.63442 2.66090 2.70152 Alpha virt. eigenvalues -- 2.70748 2.73038 2.74687 2.77840 2.78168 Alpha virt. eigenvalues -- 2.78332 2.78584 2.79386 2.79475 2.80465 Alpha virt. eigenvalues -- 2.80971 2.83146 2.83835 2.84665 2.85356 Alpha virt. eigenvalues -- 2.88799 2.95283 2.95436 2.96285 2.97471 Alpha virt. eigenvalues -- 2.97478 2.98459 3.03860 3.08053 3.09225 Alpha virt. eigenvalues -- 3.10324 3.26421 3.32916 3.33080 3.36225 Alpha virt. eigenvalues -- 3.37899 3.39652 3.47804 3.49247 3.68865 Alpha virt. eigenvalues -- 3.71050 3.71483 3.72075 3.73778 3.75151 Alpha virt. eigenvalues -- 3.75266 3.75715 3.76087 3.76205 3.76928 Alpha virt. eigenvalues -- 3.78678 3.79542 3.80589 3.81260 3.81965 Alpha virt. eigenvalues -- 3.82636 3.84103 3.86604 3.99015 4.04683 Alpha virt. eigenvalues -- 4.07520 4.12567 4.16866 4.25585 4.74907 Alpha virt. eigenvalues -- 4.79181 4.80645 4.84452 4.86486 4.87468 Alpha virt. eigenvalues -- 4.88709 4.90330 4.97326 5.00833 5.16388 Alpha virt. eigenvalues -- 5.18655 6.07261 6.10152 6.10654 6.11782 Alpha virt. eigenvalues -- 6.12935 6.14337 7.12267 7.79773 7.89788 Alpha virt. eigenvalues -- 13.98853 13.99122 14.02024 17.12370 17.14566 Alpha virt. eigenvalues -- 17.21098 17.31602 17.36235 17.43489 23.83402 Alpha virt. eigenvalues -- 23.87005 23.88254 23.88780 23.89677 23.94213 Alpha virt. eigenvalues -- 35.30628 49.75860 49.77379 49.79711 49.80967 Alpha virt. eigenvalues -- 66.69092 66.70063 163.25370 188.81898 188.93537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.250979 0.354687 -0.023216 -0.022624 -0.026531 0.333056 2 C 0.354687 5.159993 0.384156 0.387146 0.387870 -0.049295 3 H -0.023216 0.384156 0.457092 -0.010248 -0.009760 0.003302 4 H -0.022624 0.387146 -0.010248 0.473022 -0.010973 -0.002014 5 H -0.026531 0.387870 -0.009760 -0.010973 0.477292 -0.002097 6 C 0.333056 -0.049295 0.003302 -0.002014 -0.002097 5.157793 7 H -0.029960 -0.002010 -0.000022 0.000580 -0.000112 0.389783 8 H -0.029625 0.003261 -0.000133 0.000009 -0.000064 0.390206 9 H -0.030767 -0.003147 0.000030 -0.000109 0.000746 0.392015 10 C 0.343825 -0.049101 -0.002235 0.003500 -0.002193 -0.054528 11 H -0.025821 0.003192 0.000035 -0.000139 -0.000026 -0.001196 12 H -0.028187 -0.003056 0.000984 0.000059 -0.000270 0.003035 13 H -0.026487 -0.002211 -0.000191 -0.000097 0.000309 -0.003581 14 C 0.334702 -0.048186 -0.002419 -0.002035 0.003442 -0.051719 15 H -0.038424 -0.002113 0.000739 -0.000133 0.000034 0.003373 16 H -0.031790 -0.002212 0.000038 0.000806 -0.000019 -0.004028 17 C -0.056211 0.002980 0.000033 0.000000 -0.000154 -0.000894 18 H -0.009298 -0.000053 -0.000011 -0.000004 0.000001 0.002090 19 H -0.010032 0.000080 0.000023 0.000002 -0.000005 -0.000959 20 C 0.009372 -0.000128 -0.000009 -0.000006 0.000007 -0.000178 21 H -0.000040 -0.000004 -0.000003 0.000000 0.000000 0.000001 22 H -0.000853 0.000005 0.000000 0.000000 0.000000 0.000016 23 H -0.000178 0.000000 0.000001 0.000003 0.000000 -0.000013 24 N -0.003572 -0.000174 -0.000550 -0.000023 -0.000038 -0.000015 25 O -0.000369 0.000000 0.000000 0.000000 0.000000 0.000002 26 O 0.009434 -0.005479 0.011192 0.000053 0.000029 0.000003 27 S -0.000466 -0.000019 0.000038 -0.000003 -0.000003 -0.000016 28 S 0.002055 -0.000024 -0.001418 0.000021 0.000042 -0.000022 29 O 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000122 -0.000001 -0.000030 0.000000 0.000000 0.000000 31 F -0.001663 0.000001 0.000003 0.000000 0.000000 0.000000 32 F 0.000291 -0.000064 0.000239 -0.000003 -0.000017 0.000000 7 8 9 10 11 12 1 P -0.029960 -0.029625 -0.030767 0.343825 -0.025821 -0.028187 2 C -0.002010 0.003261 -0.003147 -0.049101 0.003192 -0.003056 3 H -0.000022 -0.000133 0.000030 -0.002235 0.000035 0.000984 4 H 0.000580 0.000009 -0.000109 0.003500 -0.000139 0.000059 5 H -0.000112 -0.000064 0.000746 -0.002193 -0.000026 -0.000270 6 C 0.389783 0.390206 0.392015 -0.054528 -0.001196 0.003035 7 H 0.475010 -0.010339 -0.009671 0.003322 -0.000057 -0.000166 8 H -0.010339 0.472089 -0.010703 -0.002236 0.000738 0.000014 9 H -0.009671 -0.010703 0.475798 -0.002458 -0.000194 -0.000106 10 C 0.003322 -0.002236 -0.002458 5.167720 0.387681 0.375697 11 H -0.000057 0.000738 -0.000194 0.387681 0.464669 -0.008497 12 H -0.000166 0.000014 -0.000106 0.375697 -0.008497 0.488349 13 H 0.000079 -0.000065 0.000677 0.390890 -0.011467 -0.012772 14 C -0.002295 -0.002357 0.003286 -0.047162 -0.003022 -0.002261 15 H 0.000005 -0.000116 -0.000171 -0.002866 -0.000202 0.000135 16 H 0.000638 -0.000155 -0.000081 0.003254 0.000025 -0.000030 17 C 0.000139 0.001972 -0.000081 -0.001885 0.001343 0.000439 18 H 0.000572 0.000748 0.000137 -0.000144 -0.000131 -0.000041 19 H -0.000041 -0.000300 -0.000101 0.001666 0.002041 -0.000157 20 C -0.000040 -0.000032 0.000014 -0.000215 -0.000079 -0.000009 21 H -0.000001 0.000002 0.000001 0.000046 -0.000017 0.000038 22 H 0.000003 0.000005 -0.000001 0.000008 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 -0.004063 -0.001170 0.002596 25 O 0.000000 -0.000001 0.000000 -0.000320 0.002695 -0.000889 26 O 0.000002 0.000001 0.000001 -0.000418 0.000004 -0.001344 27 S -0.000001 -0.000006 -0.000001 -0.002228 0.001499 -0.004495 28 S 0.000001 0.000004 0.000001 -0.000892 -0.000136 -0.004667 29 O 0.000000 0.000000 0.000000 -0.000007 0.000012 -0.000062 30 O 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000016 31 F 0.000000 0.000000 0.000000 0.000469 0.001480 0.006235 32 F 0.000000 0.000000 0.000000 -0.002731 -0.000064 0.015168 13 14 15 16 17 18 1 P -0.026487 0.334702 -0.038424 -0.031790 -0.056211 -0.009298 2 C -0.002211 -0.048186 -0.002113 -0.002212 0.002980 -0.000053 3 H -0.000191 -0.002419 0.000739 0.000038 0.000033 -0.000011 4 H -0.000097 -0.002035 -0.000133 0.000806 0.000000 -0.000004 5 H 0.000309 0.003442 0.000034 -0.000019 -0.000154 0.000001 6 C -0.003581 -0.051719 0.003373 -0.004028 -0.000894 0.002090 7 H 0.000079 -0.002295 0.000005 0.000638 0.000139 0.000572 8 H -0.000065 -0.002357 -0.000116 -0.000155 0.001972 0.000748 9 H 0.000677 0.003286 -0.000171 -0.000081 -0.000081 0.000137 10 C 0.390890 -0.047162 -0.002866 0.003254 -0.001885 -0.000144 11 H -0.011467 -0.003022 -0.000202 0.000025 0.001343 -0.000131 12 H -0.012772 -0.002261 0.000135 -0.000030 0.000439 -0.000041 13 H 0.476945 0.003163 -0.000141 -0.000115 -0.000115 -0.000051 14 C 0.003163 5.322118 0.390840 0.393512 0.312264 -0.039559 15 H -0.000141 0.390840 0.486392 -0.013833 -0.028408 0.006234 16 H -0.000115 0.393512 -0.013833 0.490420 -0.025282 -0.005751 17 C -0.000115 0.312264 -0.028408 -0.025282 4.950069 0.410636 18 H -0.000051 -0.039559 0.006234 -0.005751 0.410636 0.573670 19 H 0.000046 -0.044459 -0.001879 0.007050 0.411941 -0.032530 20 C 0.000018 -0.052011 -0.008741 -0.004836 0.360286 -0.034562 21 H -0.000002 -0.008035 0.003642 -0.000579 -0.035312 0.008061 22 H -0.000002 0.008023 0.000403 0.000013 -0.030694 -0.004285 23 H 0.000000 -0.005753 -0.000819 0.004005 -0.037406 -0.006904 24 N 0.000323 -0.014135 -0.003597 0.000298 0.004403 0.000137 25 O 0.000002 0.000047 -0.000828 -0.000013 -0.006340 0.000102 26 O -0.000008 -0.004501 0.014237 -0.000057 0.000010 -0.000005 27 S 0.000188 0.000810 -0.000624 -0.000044 -0.001298 0.000059 28 S 0.000071 0.000443 -0.012372 0.000294 0.000243 -0.000014 29 O 0.000000 -0.000001 -0.000039 0.000000 -0.000006 0.000000 30 O 0.000000 0.000005 -0.000621 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 -0.000576 0.000001 0.000001 0.000000 19 20 21 22 23 24 1 P -0.010032 0.009372 -0.000040 -0.000853 -0.000178 -0.003572 2 C 0.000080 -0.000128 -0.000004 0.000005 0.000000 -0.000174 3 H 0.000023 -0.000009 -0.000003 0.000000 0.000001 -0.000550 4 H 0.000002 -0.000006 0.000000 0.000000 0.000003 -0.000023 5 H -0.000005 0.000007 0.000000 0.000000 0.000000 -0.000038 6 C -0.000959 -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 0.001666 -0.000215 0.000046 0.000008 -0.000006 -0.004063 11 H 0.002041 -0.000079 -0.000017 0.000017 -0.000005 -0.001170 12 H -0.000157 -0.000009 0.000038 -0.000001 0.000000 0.002596 13 H 0.000046 0.000018 -0.000002 -0.000002 0.000000 0.000323 14 C -0.044459 -0.052011 -0.008035 0.008023 -0.005753 -0.014135 15 H -0.001879 -0.008741 0.003642 0.000403 -0.000819 -0.003597 16 H 0.007050 -0.004836 -0.000579 0.000013 0.004005 0.000298 17 C 0.411941 0.360286 -0.035312 -0.030694 -0.037406 0.004403 18 H -0.032530 -0.034562 0.008061 -0.004285 -0.006904 0.000137 19 H 0.559805 -0.036908 -0.007057 -0.005702 0.008504 -0.000049 20 C -0.036908 4.864656 0.405318 0.405189 0.405180 -0.001751 21 H -0.007057 0.405318 0.568836 -0.027204 -0.030605 0.005361 22 H -0.005702 0.405189 -0.027204 0.563700 -0.028734 0.000000 23 H 0.008504 0.405180 -0.030605 -0.028734 0.580975 -0.000011 24 N -0.000049 -0.001751 0.005361 0.000000 -0.000011 7.501386 25 O 0.011014 0.002964 0.002266 0.000381 0.000079 -0.055295 26 O -0.000029 0.000018 -0.000212 0.000000 0.000001 -0.058324 27 S -0.005422 0.001036 -0.002759 0.000305 0.000016 0.275891 28 S 0.000120 0.000450 -0.000393 0.000004 0.000021 0.276032 29 O -0.000035 0.000007 -0.000361 0.000001 0.000000 -0.057143 30 O 0.000000 0.000001 -0.000035 0.000000 0.000000 -0.056205 31 F -0.000472 0.000001 -0.000034 0.000001 0.000000 -0.041421 32 F 0.000002 0.000000 0.000002 0.000000 0.000000 -0.040474 25 26 27 28 29 30 1 P -0.000369 0.009434 -0.000466 0.002055 0.000018 0.000122 2 C 0.000000 -0.005479 -0.000019 -0.000024 0.000000 -0.000001 3 H 0.000000 0.011192 0.000038 -0.001418 0.000000 -0.000030 4 H 0.000000 0.000053 -0.000003 0.000021 0.000000 0.000000 5 H 0.000000 0.000029 -0.000003 0.000042 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 0.000001 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 -0.000320 -0.000418 -0.002228 -0.000892 -0.000007 -0.000002 11 H 0.002695 0.000004 0.001499 -0.000136 0.000012 0.000001 12 H -0.000889 -0.001344 -0.004495 -0.004667 -0.000062 -0.000016 13 H 0.000002 -0.000008 0.000188 0.000071 0.000000 0.000000 14 C 0.000047 -0.004501 0.000810 0.000443 -0.000001 0.000005 15 H -0.000828 0.014237 -0.000624 -0.012372 -0.000039 -0.000621 16 H -0.000013 -0.000057 -0.000044 0.000294 0.000000 0.000001 17 C -0.006340 0.000010 -0.001298 0.000243 -0.000006 0.000000 18 H 0.000102 -0.000005 0.000059 -0.000014 0.000000 0.000000 19 H 0.011014 -0.000029 -0.005422 0.000120 -0.000035 0.000000 20 C 0.002964 0.000018 0.001036 0.000450 0.000007 0.000001 21 H 0.002266 -0.000212 -0.002759 -0.000393 -0.000361 -0.000035 22 H 0.000381 0.000000 0.000305 0.000004 0.000001 0.000000 23 H 0.000079 0.000001 0.000016 0.000021 0.000000 0.000000 24 N -0.055295 -0.058324 0.275891 0.276032 -0.057143 -0.056205 25 O 8.176859 -0.000008 0.460168 -0.001193 -0.045148 -0.000022 26 O -0.000008 8.187662 -0.001788 0.445113 -0.000020 -0.044772 27 S 0.460168 -0.001788 13.406240 -0.014686 0.475659 0.000298 28 S -0.001193 0.445113 -0.014686 13.443249 0.001496 0.474423 29 O -0.045148 -0.000020 0.475659 0.001496 8.159637 0.000419 30 O -0.000022 -0.044772 0.000298 0.474423 0.000419 8.152234 31 F -0.036286 -0.000008 0.157725 0.000335 -0.036797 -0.000077 32 F -0.000008 -0.035445 0.001368 0.145470 -0.000115 -0.036214 31 32 1 P -0.001663 0.000291 2 C 0.000001 -0.000064 3 H 0.000003 0.000239 4 H 0.000000 -0.000003 5 H 0.000000 -0.000017 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 0.000469 -0.002731 11 H 0.001480 -0.000064 12 H 0.006235 0.015168 13 H -0.000162 -0.000091 14 C 0.000006 -0.000002 15 H 0.000081 -0.000576 16 H 0.000000 0.000001 17 C -0.000001 0.000001 18 H 0.000000 0.000000 19 H -0.000472 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 -0.041421 -0.040474 25 O -0.036286 -0.000008 26 O -0.000008 -0.035445 27 S 0.157725 0.001368 28 S 0.000335 0.145470 29 O -0.036797 -0.000115 30 O -0.000077 -0.036214 31 F 9.293480 0.000299 32 F 0.000299 9.296389 Mulliken charges: 1 1 P 0.757572 2 C -0.516093 3 H 0.192342 4 H 0.183209 5 H 0.182491 6 C -0.504118 7 H 0.184580 8 H 0.187077 9 H 0.184890 10 C -0.502387 11 H 0.186794 12 H 0.174278 13 H 0.184844 14 C -0.442748 15 H 0.210388 16 H 0.188471 17 C -0.232672 18 H 0.130894 19 H 0.143845 20 C -0.315013 21 H 0.119078 22 H 0.119400 23 H 0.111652 24 N -0.728423 25 O -0.509859 26 O -0.515342 27 S 1.252564 28 S 1.245928 29 O -0.497516 30 O -0.489510 31 F -0.343192 32 F -0.343426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.757572 2 C 0.041950 6 C 0.052429 10 C 0.043529 14 C -0.043889 17 C 0.042067 20 C 0.035117 24 N -0.728423 25 O -0.509859 26 O -0.515342 27 S 1.252564 28 S 1.245928 29 O -0.497516 30 O -0.489510 31 F -0.343192 32 F -0.343426 APT charges: 1 1 P 1.699016 2 C -0.395341 3 H 0.089970 4 H 0.061702 5 H 0.052371 6 C -0.374650 7 H 0.059426 8 H 0.064365 9 H 0.057582 10 C -0.383540 11 H 0.073748 12 H 0.079446 13 H 0.053010 14 C -0.280022 15 H 0.074158 16 H 0.008413 17 C 0.136662 18 H -0.041062 19 H 0.004818 20 C 0.088392 21 H -0.021459 22 H -0.034833 23 H -0.032407 24 N -1.510964 25 O -1.063326 26 O -1.086719 27 S 3.197689 28 S 3.209034 29 O -1.028689 30 O -1.031336 31 F -0.859431 32 F -0.866025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.699016 2 C -0.191298 6 C -0.193278 10 C -0.177335 14 C -0.197450 17 C 0.100418 20 C -0.000307 24 N -1.510964 25 O -1.063326 26 O -1.086719 27 S 3.197689 28 S 3.209034 29 O -1.028689 30 O -1.031336 31 F -0.859431 32 F -0.866025 Electronic spatial extent (au): = 4992.7379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.0413 Y= -1.3638 Z= 2.3200 Tot= 20.2211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7845 YY= -127.4299 ZZ= -117.7709 XY= -4.7635 XZ= 3.8265 YZ= -7.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5440 YY= -10.1015 ZZ= -0.4425 XY= -4.7635 XZ= 3.8265 YZ= -7.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 192.5814 YYY= -25.3778 ZZZ= 23.3982 XYY= 31.4397 XXY= -21.9815 XXZ= 27.1576 XZZ= 18.6974 YZZ= 1.1135 YYZ= 11.0500 XYZ= 4.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3467.5621 YYYY= -1779.6784 ZZZZ= -948.3142 XXXY= -42.5091 XXXZ= -9.2777 YYYX= -10.4235 YYYZ= -12.1586 ZZZX= 4.3422 ZZZY= -3.8421 XXYY= -889.6868 XXZZ= -726.7533 YYZZ= -461.8424 XXYZ= -24.1481 YYXZ= -0.8485 ZZXY= -20.8909 N-N= 1.849069931621D+03 E-N=-8.268349182973D+03 KE= 1.927560107967D+03 Exact polarizability: 190.310 -3.415 193.911 0.931 5.362 171.272 Approx polarizability: 214.129 -0.095 209.075 0.043 7.540 192.099 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -720.4564 -47.6001 -33.3315 -26.1147 -13.2688 11.8431 Low frequencies --- 17.3708 18.9003 41.2817 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 91.7487666 105.1673761 112.0060688 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 -- -684.0479 -23.6312 -21.5728 Red. masses -- 2.2859 6.9012 7.6697 Frc consts -- 0.6302 0.0023 0.0021 IR Inten -- 6.4110 0.9596 0.2449 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.01 0.02 0.03 -0.01 -0.06 0.01 0.03 0.05 2 6 0.08 0.02 0.02 0.02 0.02 -0.17 -0.05 0.00 0.16 3 1 0.06 -0.10 0.21 0.04 0.06 -0.26 -0.06 0.01 0.16 4 1 -0.06 0.11 -0.12 0.07 0.08 -0.14 -0.05 -0.07 0.17 5 1 0.51 0.09 -0.08 -0.05 -0.06 -0.20 -0.08 0.03 0.19 6 6 0.02 0.03 0.02 0.05 -0.05 -0.08 0.04 0.00 -0.01 7 1 -0.09 0.09 -0.06 0.01 0.03 -0.12 0.03 -0.08 0.00 8 1 0.01 0.02 0.04 0.08 -0.09 0.03 0.08 0.03 -0.07 9 1 0.18 0.03 -0.06 0.09 -0.15 -0.17 0.01 0.04 0.04 10 6 0.07 0.00 0.04 0.06 -0.07 -0.02 0.03 0.16 0.05 11 1 0.01 -0.01 0.02 0.08 -0.08 0.03 0.11 0.19 0.00 12 1 0.10 -0.11 0.17 0.05 -0.05 -0.03 -0.01 0.22 0.07 13 1 0.43 0.12 -0.07 0.08 -0.12 -0.06 0.01 0.17 0.06 14 6 0.10 0.01 -0.01 -0.02 0.07 0.01 0.03 -0.06 -0.02 15 1 0.17 -0.04 -0.15 -0.08 0.14 0.07 0.05 -0.11 -0.02 16 1 0.39 0.09 0.19 -0.10 0.04 -0.05 0.05 -0.09 0.01 17 6 0.02 0.01 0.01 0.10 0.07 0.07 -0.03 -0.05 -0.12 18 1 0.01 0.03 0.02 0.14 -0.01 0.05 -0.04 0.00 -0.17 19 1 0.04 -0.01 0.02 0.15 0.08 0.10 -0.01 -0.01 -0.12 20 6 0.02 0.01 0.01 0.12 0.17 0.11 -0.09 -0.16 -0.15 21 1 0.02 0.00 0.00 0.09 0.25 0.11 -0.07 -0.22 -0.09 22 1 0.01 0.00 0.01 0.20 0.17 0.16 -0.14 -0.16 -0.21 23 1 0.03 0.01 0.01 0.09 0.17 0.10 -0.11 -0.19 -0.16 24 7 -0.01 -0.02 -0.01 -0.02 -0.04 0.07 0.02 0.00 0.05 25 8 0.01 -0.01 -0.01 0.04 -0.04 0.04 0.10 -0.06 0.22 26 8 -0.05 0.02 0.02 -0.01 -0.05 0.08 -0.08 0.12 -0.21 27 16 0.01 -0.01 -0.01 -0.04 0.02 -0.05 0.01 0.00 0.04 28 16 -0.16 -0.01 -0.01 0.00 -0.06 0.09 0.00 0.03 -0.03 29 8 0.01 -0.01 -0.02 0.01 0.14 -0.24 0.05 0.14 -0.11 30 8 -0.08 -0.02 -0.03 -0.01 -0.09 0.13 -0.06 0.05 0.14 31 9 0.01 -0.01 -0.01 -0.30 0.02 -0.05 -0.20 -0.13 -0.01 32 9 0.00 -0.01 -0.01 0.05 -0.04 0.10 0.20 -0.10 -0.10 4 5 6 A A A Frequencies -- 36.4610 58.3534 87.4125 Red. masses -- 10.9022 3.1972 5.3825 Frc consts -- 0.0085 0.0064 0.0242 IR Inten -- 0.7735 1.8432 2.6313 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.06 0.03 0.04 -0.04 -0.01 0.05 -0.03 -0.02 2 6 -0.05 -0.05 -0.02 0.21 0.00 -0.09 0.09 -0.03 0.01 3 1 -0.06 -0.03 -0.03 0.28 -0.02 -0.27 0.12 -0.04 -0.07 4 1 -0.05 -0.04 -0.02 0.34 0.08 0.01 0.16 -0.03 0.06 5 1 -0.06 -0.07 -0.03 0.09 -0.05 -0.08 0.02 -0.02 0.04 6 6 -0.03 -0.11 0.08 -0.04 0.10 0.11 0.02 0.02 0.01 7 1 0.00 -0.12 0.10 0.03 0.16 0.16 0.04 0.03 0.03 8 1 -0.01 -0.10 0.08 -0.15 0.09 0.12 -0.02 0.01 0.01 9 1 -0.07 -0.12 0.09 -0.06 0.12 0.14 0.01 0.03 0.02 10 6 -0.04 -0.07 0.02 -0.05 -0.19 -0.06 0.00 -0.02 -0.06 11 1 -0.08 -0.08 0.01 -0.16 -0.21 -0.04 -0.08 -0.03 -0.13 12 1 -0.03 -0.11 0.04 0.01 -0.27 -0.11 0.04 -0.10 -0.05 13 1 -0.02 -0.04 0.02 -0.06 -0.16 -0.04 0.00 0.07 -0.01 14 6 0.03 0.01 0.04 0.01 -0.05 -0.01 0.04 -0.06 -0.04 15 1 0.07 -0.01 -0.06 0.05 -0.11 -0.02 0.00 -0.02 0.02 16 1 0.10 0.09 0.09 0.03 0.00 0.00 -0.01 -0.13 -0.07 17 6 -0.04 -0.01 0.13 -0.09 -0.07 0.00 0.14 -0.04 -0.10 18 1 -0.07 0.00 0.27 -0.13 0.00 0.02 0.16 -0.11 -0.03 19 1 -0.14 -0.10 0.08 -0.12 -0.12 -0.01 0.08 0.03 -0.15 20 6 0.05 0.06 0.12 -0.12 -0.12 -0.01 0.29 -0.01 -0.17 21 1 0.07 0.05 0.01 -0.07 -0.22 -0.05 0.24 0.12 -0.20 22 1 0.01 0.04 0.20 -0.24 -0.13 0.00 0.44 0.01 -0.24 23 1 0.13 0.15 0.16 -0.08 -0.05 0.00 0.32 -0.15 -0.14 24 7 -0.04 0.06 -0.12 0.01 0.03 0.01 -0.08 0.05 0.07 25 8 -0.12 0.09 -0.21 0.00 0.03 0.02 -0.17 0.04 0.04 26 8 -0.12 0.11 -0.25 0.00 0.02 0.01 0.06 0.13 0.00 27 16 -0.04 0.04 -0.08 0.00 0.03 0.00 -0.13 0.00 0.07 28 16 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.04 0.00 29 8 -0.07 -0.08 0.06 0.01 0.05 -0.04 -0.13 -0.07 0.09 30 8 -0.10 -0.14 0.33 0.00 0.04 0.03 0.02 -0.03 -0.03 31 9 0.15 0.12 -0.05 -0.04 0.03 0.00 -0.09 0.03 0.08 32 9 0.42 0.00 0.00 0.02 0.04 0.02 0.02 -0.02 -0.03 7 8 9 A A A Frequencies -- 90.5005 101.2780 125.1759 Red. masses -- 4.4876 12.9954 2.8783 Frc consts -- 0.0217 0.0785 0.0266 IR Inten -- 5.0701 1.1097 0.9458 Atom AN X Y Z X Y Z X Y Z 1 15 0.13 -0.03 0.01 -0.02 0.00 -0.02 0.03 0.03 0.00 2 6 0.00 -0.05 0.05 -0.03 -0.01 0.00 -0.09 0.05 -0.14 3 1 -0.02 0.02 0.02 -0.03 0.00 0.02 -0.11 0.15 -0.18 4 1 0.01 -0.13 0.07 -0.04 -0.03 -0.01 -0.10 0.08 -0.16 5 1 -0.09 -0.06 0.07 -0.01 0.01 0.01 -0.12 -0.05 -0.20 6 6 0.19 -0.12 -0.11 -0.04 -0.03 0.08 0.04 -0.16 0.18 7 1 0.15 -0.22 -0.14 0.03 -0.07 0.14 0.16 -0.25 0.27 8 1 0.28 -0.09 -0.16 -0.04 -0.01 0.04 0.12 -0.14 0.16 9 1 0.18 -0.10 -0.09 -0.12 -0.01 0.14 -0.14 -0.19 0.24 10 6 0.16 0.05 0.02 -0.08 0.02 -0.08 -0.03 0.05 -0.06 11 1 0.28 0.07 0.07 -0.11 0.02 -0.11 0.02 0.06 -0.04 12 1 0.09 0.19 -0.03 -0.06 -0.01 -0.08 -0.05 0.11 -0.11 13 1 0.07 -0.06 0.01 -0.10 0.06 -0.05 -0.09 0.00 -0.05 14 6 0.04 -0.04 0.04 0.08 0.02 -0.05 0.16 0.09 -0.02 15 1 0.04 -0.07 0.09 0.11 0.01 -0.14 0.22 0.03 -0.12 16 1 -0.01 0.00 -0.01 0.15 0.05 0.01 0.26 0.15 0.06 17 6 -0.03 -0.05 0.06 0.04 0.01 -0.03 0.01 0.08 -0.05 18 1 -0.04 0.01 -0.03 0.02 0.02 0.05 -0.04 0.19 -0.04 19 1 0.05 -0.08 0.11 -0.04 -0.01 -0.07 -0.03 0.05 -0.07 20 6 -0.18 -0.09 0.13 0.11 0.03 -0.06 -0.05 -0.04 -0.09 21 1 -0.16 -0.16 0.22 0.08 0.08 -0.07 0.01 -0.17 -0.09 22 1 -0.25 -0.10 0.15 0.17 0.04 -0.10 -0.19 -0.05 -0.13 23 1 -0.26 -0.04 0.07 0.12 -0.04 -0.04 -0.02 0.00 -0.07 24 7 -0.04 0.06 -0.03 -0.05 0.17 -0.34 0.01 -0.02 0.04 25 8 -0.13 0.05 0.00 -0.02 -0.04 0.24 -0.02 0.00 -0.01 26 8 0.05 0.05 0.04 -0.01 -0.10 0.11 -0.01 -0.02 0.02 27 16 -0.08 0.02 -0.02 -0.02 -0.02 -0.03 -0.01 -0.01 0.01 28 16 0.00 0.04 -0.01 0.00 0.04 0.00 0.00 -0.01 0.02 29 8 -0.08 -0.04 -0.03 -0.03 0.05 0.05 -0.01 -0.03 0.01 30 8 0.03 -0.02 -0.06 -0.02 -0.11 0.08 0.00 0.01 0.01 31 9 -0.05 0.01 -0.03 0.05 -0.44 -0.18 -0.01 0.02 0.03 32 9 -0.01 0.08 0.01 0.06 0.41 0.21 -0.02 -0.03 0.01 10 11 12 A A A Frequencies -- 140.9517 153.2860 169.8959 Red. masses -- 1.8165 1.7449 3.1913 Frc consts -- 0.0213 0.0242 0.0543 IR Inten -- 0.0646 1.3468 3.7612 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.01 -0.01 0.01 0.06 -0.01 0.00 0.03 2 6 0.02 -0.01 0.01 -0.03 0.05 -0.08 -0.02 0.02 -0.07 3 1 0.01 -0.05 0.06 -0.01 0.13 -0.23 -0.11 -0.04 0.25 4 1 -0.01 0.00 -0.02 0.06 0.10 -0.02 -0.29 0.11 -0.33 5 1 0.08 0.02 0.01 -0.16 -0.06 -0.11 0.33 0.01 -0.20 6 6 -0.04 0.02 0.06 0.03 -0.02 -0.01 0.00 -0.01 0.01 7 1 0.00 0.02 0.09 -0.13 0.32 -0.14 0.06 -0.25 0.06 8 1 -0.07 0.02 0.04 0.02 -0.15 0.35 0.04 0.07 -0.22 9 1 -0.07 0.03 0.08 0.22 -0.26 -0.31 -0.10 0.14 0.18 10 6 -0.05 -0.01 -0.03 0.05 -0.06 0.11 0.01 -0.05 0.05 11 1 -0.06 -0.01 -0.05 -0.04 -0.07 0.08 0.16 -0.05 0.18 12 1 -0.03 -0.02 -0.03 0.08 -0.15 0.16 -0.06 0.11 -0.05 13 1 -0.04 0.02 -0.02 0.13 0.01 0.10 -0.07 -0.26 -0.01 14 6 0.02 -0.01 -0.02 -0.06 0.02 0.08 -0.06 0.01 0.06 15 1 -0.05 0.07 0.05 -0.10 0.05 0.16 -0.07 0.00 0.09 16 1 -0.04 -0.12 -0.05 -0.12 -0.07 0.05 -0.09 0.00 0.03 17 6 0.19 0.02 -0.08 0.02 0.04 -0.03 -0.06 0.01 0.01 18 1 0.27 -0.05 -0.37 0.05 0.01 -0.13 -0.06 0.02 0.01 19 1 0.45 0.14 0.08 0.08 0.14 -0.01 -0.08 0.04 -0.01 20 6 -0.10 0.00 0.08 -0.01 -0.06 -0.07 -0.01 -0.05 -0.06 21 1 -0.19 0.09 0.41 -0.04 -0.02 0.04 -0.02 -0.02 -0.05 22 1 0.07 0.03 0.03 0.07 -0.03 -0.21 0.03 -0.03 -0.14 23 1 -0.39 -0.14 -0.08 -0.06 -0.22 -0.09 0.01 -0.14 -0.03 24 7 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.12 0.01 -0.04 25 8 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.09 -0.01 0.00 26 8 0.01 0.02 -0.01 -0.01 0.00 -0.01 0.11 0.07 0.03 27 16 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 0.01 28 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.02 29 8 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.02 0.17 0.07 30 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.03 -0.19 -0.08 31 9 0.01 0.01 0.00 0.02 -0.02 -0.01 0.01 0.03 0.01 32 9 0.02 -0.01 0.00 0.01 0.02 0.00 0.03 -0.02 -0.02 13 14 15 A A A Frequencies -- 181.6775 222.3358 230.3228 Red. masses -- 1.6998 1.6781 1.7382 Frc consts -- 0.0331 0.0489 0.0543 IR Inten -- 0.4222 8.0315 8.3629 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.02 -0.03 -0.01 -0.01 0.03 0.01 0.01 2 6 -0.01 -0.02 0.06 0.01 -0.01 0.00 0.08 0.03 -0.01 3 1 0.04 0.03 -0.12 -0.06 -0.16 0.36 0.08 0.00 -0.01 4 1 0.15 -0.10 0.21 -0.26 0.06 -0.25 0.06 0.08 -0.04 5 1 -0.22 0.00 0.15 0.40 0.06 -0.09 0.12 0.01 -0.04 6 6 0.00 -0.02 0.01 -0.02 -0.05 0.01 0.02 0.04 0.03 7 1 -0.12 0.40 -0.10 -0.09 0.22 -0.06 -0.02 0.18 0.00 8 1 -0.05 -0.17 0.44 -0.03 -0.16 0.31 -0.01 -0.01 0.16 9 1 0.19 -0.31 -0.31 0.09 -0.26 -0.22 0.08 -0.05 -0.07 10 6 -0.04 0.05 -0.06 -0.06 0.02 -0.04 0.01 0.05 -0.01 11 1 -0.11 0.05 -0.14 0.11 0.03 0.06 0.42 0.09 0.26 12 1 -0.01 -0.03 -0.04 -0.14 0.20 -0.15 -0.19 0.49 -0.24 13 1 -0.03 0.15 -0.02 -0.19 -0.17 -0.06 -0.24 -0.41 -0.10 14 6 0.05 0.00 -0.05 -0.04 -0.02 -0.01 0.00 -0.02 0.01 15 1 0.09 -0.03 -0.11 -0.04 -0.01 0.01 -0.01 -0.02 0.05 16 1 0.11 0.05 -0.01 -0.06 -0.02 -0.03 -0.03 -0.04 -0.01 17 6 -0.02 -0.02 0.01 -0.03 -0.02 -0.01 0.03 -0.02 0.01 18 1 -0.05 0.02 0.06 -0.03 -0.02 0.00 0.04 -0.04 0.02 19 1 -0.06 -0.08 -0.01 -0.04 -0.02 -0.01 0.03 -0.02 0.01 20 6 -0.02 0.01 0.03 -0.01 -0.01 -0.01 0.04 -0.01 0.01 21 1 0.02 -0.05 -0.04 -0.02 0.01 -0.01 0.04 0.00 0.01 22 1 -0.11 -0.01 0.11 0.01 0.00 -0.01 0.05 -0.01 0.02 23 1 0.02 0.13 0.04 -0.01 -0.02 -0.01 0.04 -0.01 0.01 24 7 -0.06 0.00 -0.01 0.04 0.01 0.03 -0.02 -0.01 -0.03 25 8 0.04 -0.01 0.00 -0.03 0.02 0.04 0.01 -0.02 -0.04 26 8 0.04 0.02 0.02 0.04 0.05 0.02 -0.06 -0.07 -0.04 27 16 -0.01 0.02 0.01 0.02 -0.01 0.01 -0.03 0.00 -0.01 28 16 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 29 8 -0.01 0.09 0.05 0.04 -0.09 -0.08 -0.04 0.05 0.06 30 8 0.01 -0.09 -0.04 0.02 0.00 -0.01 -0.03 0.06 0.04 31 9 0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 32 9 0.00 -0.03 -0.01 0.04 0.04 0.02 -0.03 -0.03 -0.01 16 17 18 A A A Frequencies -- 244.8327 258.7129 264.3664 Red. masses -- 2.2641 1.9307 1.4856 Frc consts -- 0.0800 0.0761 0.0612 IR Inten -- 1.4315 0.6873 0.7958 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 0.00 -0.03 2 6 0.17 0.00 0.07 0.02 0.02 -0.11 -0.06 -0.02 0.06 3 1 0.21 -0.17 0.12 0.04 0.06 -0.21 -0.07 0.03 0.04 4 1 0.18 0.05 0.06 0.06 0.13 -0.10 -0.03 -0.15 0.11 5 1 0.28 0.12 0.11 -0.02 -0.10 -0.18 -0.16 0.02 0.12 6 6 0.07 -0.17 0.03 -0.02 0.02 0.04 -0.01 0.03 0.03 7 1 0.08 -0.28 0.04 0.03 0.03 0.08 0.03 0.09 0.06 8 1 0.24 -0.16 0.04 -0.07 0.02 0.04 -0.06 0.01 0.07 9 1 -0.05 -0.25 0.02 -0.05 0.03 0.07 -0.01 0.01 0.02 10 6 -0.04 0.03 -0.04 0.02 0.17 -0.01 0.05 -0.08 0.00 11 1 -0.21 0.02 -0.21 0.01 0.20 -0.20 0.12 -0.10 0.16 12 1 0.05 -0.15 0.00 0.02 0.12 0.12 0.01 0.01 -0.05 13 1 -0.01 0.24 0.05 0.05 0.36 0.07 0.04 -0.26 -0.08 14 6 -0.10 0.04 0.04 -0.02 -0.07 0.00 0.04 0.03 -0.03 15 1 -0.14 0.04 0.15 0.00 -0.11 -0.01 0.10 -0.04 -0.13 16 1 -0.20 0.02 -0.04 0.00 -0.02 0.00 0.12 0.11 0.02 17 6 -0.07 0.06 -0.01 -0.06 -0.09 0.05 -0.07 0.01 0.00 18 1 -0.05 0.02 -0.01 -0.06 -0.10 0.13 -0.10 0.05 0.07 19 1 -0.07 0.11 -0.02 -0.11 -0.11 0.02 -0.12 -0.04 -0.02 20 6 -0.02 0.06 -0.04 0.02 -0.02 0.06 -0.01 0.03 -0.02 21 1 -0.10 0.22 0.05 -0.14 0.28 0.23 -0.20 0.37 0.21 22 1 0.18 0.10 -0.13 0.41 0.04 -0.08 0.43 0.11 -0.22 23 1 -0.09 -0.12 -0.05 -0.13 -0.34 0.01 -0.20 -0.37 -0.08 24 7 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 25 8 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 0.03 0.01 26 8 -0.02 -0.02 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.02 27 16 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 28 16 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 29 8 -0.01 0.04 0.02 0.02 -0.01 -0.01 0.01 0.00 -0.02 30 8 -0.01 0.04 0.02 0.00 -0.03 -0.03 0.00 0.00 0.02 31 9 0.03 -0.03 -0.03 -0.01 0.04 0.03 0.02 -0.02 -0.02 32 9 -0.02 -0.05 -0.01 0.00 0.04 0.00 -0.01 -0.05 -0.01 19 20 21 A A A Frequencies -- 265.3639 271.6865 279.0045 Red. masses -- 3.7847 2.2525 2.4979 Frc consts -- 0.1570 0.0980 0.1146 IR Inten -- 1.9985 0.0815 9.1821 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 -0.02 0.01 0.01 -0.01 -0.05 0.11 0.01 -0.02 2 6 -0.08 0.00 -0.09 -0.02 -0.03 -0.01 -0.10 -0.02 0.05 3 1 -0.19 0.06 0.17 -0.03 -0.02 0.04 -0.25 0.05 0.40 4 1 -0.33 0.04 -0.32 -0.04 -0.06 -0.03 -0.39 -0.17 -0.18 5 1 0.15 -0.08 -0.23 0.00 0.00 0.00 0.11 0.03 0.00 6 6 0.01 0.08 -0.01 -0.05 -0.01 0.16 0.07 0.08 0.07 7 1 -0.01 0.18 -0.03 0.12 0.10 0.29 0.11 0.23 0.10 8 1 -0.09 0.06 0.02 -0.14 -0.06 0.28 -0.05 0.03 0.17 9 1 0.09 0.10 -0.03 -0.18 -0.09 0.17 0.08 0.03 0.02 10 6 -0.04 0.07 -0.07 0.17 0.03 0.08 0.01 -0.06 -0.09 11 1 -0.25 0.07 -0.31 0.23 0.04 0.08 -0.24 -0.09 -0.21 12 1 0.06 -0.14 -0.01 0.13 0.05 0.25 0.14 -0.28 -0.12 13 1 -0.04 0.36 0.07 0.31 0.05 0.01 0.01 0.14 0.00 14 6 0.00 -0.03 0.04 -0.10 -0.05 -0.06 -0.04 0.01 0.04 15 1 -0.03 -0.01 0.10 -0.15 -0.05 0.08 -0.09 0.01 0.19 16 1 -0.07 -0.04 -0.01 -0.19 -0.12 -0.13 -0.18 0.01 -0.09 17 6 0.03 -0.04 0.06 -0.02 -0.04 -0.08 -0.02 0.02 0.03 18 1 0.03 -0.05 0.06 0.01 -0.10 -0.10 -0.01 0.01 0.02 19 1 0.01 -0.03 0.05 0.02 -0.03 -0.05 -0.02 0.04 0.02 20 6 0.03 -0.08 0.05 -0.02 0.09 -0.01 0.01 0.00 0.00 21 1 0.06 -0.15 0.02 0.04 0.01 -0.17 0.00 0.01 0.00 22 1 -0.04 -0.09 0.03 -0.17 0.04 0.21 0.03 0.00 -0.04 23 1 0.06 -0.06 0.06 0.06 0.36 0.00 0.02 -0.05 0.01 24 7 0.01 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 25 8 -0.07 0.08 -0.02 -0.01 0.01 -0.01 0.04 -0.05 -0.03 26 8 0.05 0.05 0.09 0.02 0.02 0.02 -0.06 -0.08 -0.06 27 16 -0.02 0.04 -0.04 0.00 0.01 -0.01 -0.01 -0.02 0.01 28 16 0.01 0.02 0.07 0.00 0.01 0.01 0.01 -0.01 -0.03 29 8 -0.02 0.06 -0.02 -0.01 0.01 0.00 -0.02 0.01 0.04 30 8 0.00 0.08 0.07 0.01 0.01 -0.01 -0.01 0.03 0.00 31 9 0.09 -0.13 -0.11 0.01 -0.03 -0.02 -0.06 0.05 0.04 32 9 -0.04 -0.18 -0.04 0.00 -0.01 -0.01 0.01 0.07 0.01 22 23 24 A A A Frequencies -- 325.4685 330.9825 336.5691 Red. masses -- 3.0077 8.9800 13.2627 Frc consts -- 0.1877 0.5796 0.8852 IR Inten -- 5.9024 15.3093 3.6248 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.08 -0.08 0.07 0.00 -0.03 0.06 0.06 0.04 2 6 0.04 -0.11 0.02 0.03 -0.02 0.04 0.01 0.07 0.01 3 1 0.09 -0.20 -0.01 0.04 0.03 -0.04 0.00 0.16 -0.08 4 1 0.12 -0.16 0.10 0.10 -0.11 0.12 0.05 0.05 0.05 5 1 0.01 0.01 0.12 -0.08 0.01 0.10 -0.09 0.00 0.00 6 6 -0.10 0.02 0.01 0.02 0.05 0.06 0.09 0.01 0.02 7 1 -0.02 0.13 0.07 0.09 0.06 0.11 0.06 -0.05 0.00 8 1 -0.26 0.00 0.03 -0.04 0.05 0.04 0.16 0.02 0.00 9 1 -0.09 0.05 0.03 -0.01 0.08 0.10 0.06 0.00 0.02 10 6 0.08 0.07 -0.03 0.04 0.02 -0.06 -0.05 -0.02 -0.04 11 1 0.23 0.12 -0.10 0.10 0.03 -0.05 -0.10 -0.04 0.01 12 1 0.00 0.18 0.11 0.01 0.09 -0.11 -0.01 -0.04 -0.16 13 1 0.11 0.10 -0.03 -0.01 -0.03 -0.06 -0.11 -0.06 -0.02 14 6 -0.02 0.14 0.08 -0.07 0.05 0.07 -0.02 -0.06 -0.01 15 1 -0.06 0.25 0.05 -0.16 0.12 0.25 -0.03 -0.11 0.09 16 1 -0.07 0.20 0.02 -0.23 0.00 -0.06 -0.05 -0.09 -0.03 17 6 0.03 0.15 0.13 0.05 0.07 0.04 -0.03 -0.07 -0.02 18 1 0.02 0.18 0.08 0.08 0.03 -0.04 -0.02 -0.10 0.00 19 1 0.01 0.21 0.10 0.10 0.16 0.05 -0.02 -0.09 -0.01 20 6 0.01 -0.12 -0.02 0.05 -0.04 -0.02 0.01 0.04 0.03 21 1 0.07 -0.28 0.03 0.14 -0.22 -0.11 -0.02 0.12 -0.01 22 1 -0.12 -0.10 -0.29 -0.17 -0.06 -0.04 0.08 0.04 0.12 23 1 0.07 -0.29 0.04 0.16 0.05 0.04 0.00 0.09 0.02 24 7 0.00 -0.01 0.01 -0.01 0.01 -0.07 0.01 -0.05 0.05 25 8 0.04 -0.04 -0.06 -0.13 0.15 0.30 0.21 -0.20 -0.27 26 8 0.02 0.05 0.00 -0.10 -0.03 -0.18 0.10 0.50 -0.16 27 16 0.00 -0.02 -0.01 0.04 0.06 0.02 0.04 -0.10 -0.03 28 16 0.00 0.01 0.01 -0.01 -0.05 -0.04 -0.01 0.07 0.04 29 8 -0.01 -0.01 0.02 0.10 -0.03 -0.21 0.04 -0.12 0.00 30 8 0.00 0.02 0.01 -0.06 -0.31 0.11 -0.07 -0.16 0.25 31 9 -0.03 -0.02 -0.01 0.18 0.09 0.03 -0.03 -0.12 -0.03 32 9 0.00 0.02 0.01 -0.25 -0.04 -0.03 -0.35 0.11 0.07 25 26 27 A A A Frequencies -- 372.8731 400.6008 420.5233 Red. masses -- 3.4605 15.9605 16.7254 Frc consts -- 0.2835 1.5091 1.7426 IR Inten -- 8.2383 6.2115 21.7533 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 -0.02 -0.01 -0.01 2 6 -0.01 0.16 0.05 0.00 0.00 0.01 0.02 0.00 0.00 3 1 0.01 0.09 0.06 0.00 -0.01 0.03 0.01 -0.06 0.11 4 1 0.01 0.08 0.08 -0.02 -0.01 -0.01 -0.06 0.03 -0.07 5 1 -0.02 0.25 0.11 0.03 0.01 0.01 0.12 0.03 -0.02 6 6 -0.01 -0.07 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.03 7 1 0.08 -0.16 0.10 0.00 -0.02 0.01 -0.02 0.02 -0.03 8 1 0.18 -0.09 0.11 0.00 0.01 -0.01 -0.01 -0.04 0.03 9 1 -0.24 -0.23 0.01 -0.01 0.01 0.02 -0.02 -0.06 -0.06 10 6 0.04 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.03 11 1 -0.07 -0.11 0.18 0.01 -0.01 0.01 -0.02 0.00 0.01 12 1 0.09 -0.16 0.04 -0.02 0.03 -0.03 0.01 -0.03 0.07 13 1 0.22 -0.11 -0.15 -0.02 -0.04 -0.02 0.00 0.02 0.04 14 6 -0.05 -0.02 -0.08 0.01 0.00 -0.01 0.02 0.01 -0.02 15 1 -0.10 0.03 -0.02 0.01 0.00 -0.02 0.04 0.00 -0.07 16 1 -0.10 -0.01 -0.12 0.01 0.00 -0.01 0.03 0.03 0.00 17 6 0.05 -0.10 0.11 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.07 -0.14 0.14 0.01 0.00 0.00 -0.02 0.02 0.01 19 1 0.05 -0.14 0.12 0.02 0.00 0.00 -0.01 -0.02 0.01 20 6 0.08 -0.19 0.10 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.11 -0.28 0.12 0.00 -0.02 0.01 -0.01 -0.02 0.00 22 1 0.01 -0.18 -0.04 -0.01 0.00 0.00 -0.01 -0.01 -0.02 23 1 0.12 -0.29 0.14 0.00 0.00 0.00 0.00 -0.03 0.01 24 7 0.00 0.00 0.00 0.03 -0.24 0.50 0.26 0.08 -0.01 25 8 0.00 0.00 0.00 -0.23 0.11 -0.22 -0.13 0.41 -0.22 26 8 0.00 0.00 0.01 -0.20 0.04 -0.29 -0.10 -0.11 -0.10 27 16 0.00 0.00 0.00 -0.03 -0.03 0.07 0.22 0.15 0.05 28 16 0.00 0.00 0.00 0.00 -0.04 0.06 0.02 -0.01 0.00 29 8 0.00 0.00 0.00 0.03 0.32 -0.17 0.16 -0.08 0.40 30 8 0.00 0.01 -0.01 0.12 -0.06 -0.30 0.05 -0.26 -0.02 31 9 0.00 0.00 0.00 0.19 -0.25 0.02 -0.45 -0.18 -0.07 32 9 0.01 0.00 0.00 0.07 0.19 0.22 -0.10 -0.05 -0.04 28 29 30 A A A Frequencies -- 470.7653 492.7655 522.3033 Red. masses -- 14.4136 6.9047 16.6202 Frc consts -- 1.8821 0.9878 2.6714 IR Inten -- 70.3069 130.0459 39.8384 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.01 0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.10 -0.15 -0.01 -0.16 0.29 0.00 0.01 -0.01 4 1 0.09 -0.05 0.11 -0.19 0.06 -0.23 0.01 -0.02 0.01 5 1 -0.15 -0.02 0.04 0.29 0.05 -0.07 -0.01 0.01 0.00 6 6 0.03 0.01 0.03 -0.04 -0.02 -0.05 0.00 0.00 0.00 7 1 0.01 -0.05 0.02 -0.01 0.08 -0.04 0.00 0.00 0.00 8 1 0.04 0.04 -0.05 -0.05 -0.06 0.08 0.00 -0.01 0.01 9 1 0.05 0.07 0.07 -0.08 -0.10 -0.10 0.00 -0.01 -0.01 10 6 -0.03 0.00 -0.08 0.03 -0.02 0.13 -0.01 0.00 -0.01 11 1 0.04 0.00 -0.02 -0.11 -0.02 0.01 -0.01 0.01 -0.02 12 1 -0.06 0.08 -0.15 0.08 -0.15 0.25 -0.01 0.02 -0.04 13 1 -0.04 -0.08 -0.11 0.02 0.14 0.20 -0.01 0.01 0.00 14 6 -0.06 -0.01 0.05 0.11 0.02 -0.08 0.00 0.00 0.00 15 1 -0.09 -0.02 0.14 0.14 0.03 -0.21 0.00 -0.01 0.01 16 1 -0.09 -0.02 0.02 0.12 0.04 -0.05 0.00 0.00 0.00 17 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.03 -0.04 -0.04 -0.05 0.08 0.09 0.00 0.00 0.00 19 1 0.04 0.08 0.02 -0.09 -0.13 -0.05 0.00 0.00 0.00 20 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 21 1 0.02 0.01 -0.04 -0.03 -0.01 0.06 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 23 1 0.04 0.01 0.01 -0.06 -0.03 -0.02 0.00 0.01 0.00 24 7 -0.10 0.05 0.00 0.13 -0.07 0.00 0.10 -0.22 0.60 25 8 0.28 -0.06 0.18 -0.11 -0.02 0.20 0.15 -0.06 0.16 26 8 -0.27 0.11 -0.17 0.09 0.08 -0.19 0.00 -0.17 0.15 27 16 -0.01 0.14 -0.07 -0.02 -0.06 -0.12 -0.07 0.09 -0.07 28 16 -0.04 0.03 0.18 0.07 -0.12 0.00 0.00 0.12 -0.09 29 8 -0.07 -0.33 0.11 -0.09 0.12 0.18 -0.13 -0.12 0.15 30 8 0.13 -0.01 -0.36 0.06 0.11 0.06 -0.07 -0.22 0.15 31 9 0.00 0.06 -0.27 -0.03 0.15 -0.12 0.06 0.06 -0.38 32 9 0.08 -0.19 0.29 -0.12 0.03 0.13 0.02 0.23 -0.32 31 32 33 A A A Frequencies -- 536.9218 609.0081 641.2868 Red. masses -- 4.9947 12.8361 20.2979 Frc consts -- 0.8484 2.8050 4.9182 IR Inten -- 172.3512 12.2366 91.4054 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 2 6 -0.06 0.02 0.01 -0.03 0.03 0.02 0.00 -0.06 -0.01 3 1 0.01 0.16 -0.33 0.00 0.09 -0.13 0.01 -0.08 -0.01 4 1 0.20 -0.05 0.25 0.07 0.01 0.12 -0.01 -0.04 -0.02 5 1 -0.29 -0.05 0.06 -0.11 0.02 0.04 0.02 -0.06 -0.02 6 6 0.03 0.01 0.05 -0.02 -0.02 0.02 0.08 0.03 0.02 7 1 -0.03 -0.10 0.01 -0.08 -0.07 -0.02 0.09 0.03 0.02 8 1 0.05 0.06 -0.10 0.00 0.01 -0.06 0.08 0.03 0.02 9 1 0.10 0.11 0.10 0.04 0.03 0.03 0.06 0.02 0.02 10 6 -0.03 0.01 -0.16 0.01 0.00 -0.13 -0.06 0.00 0.07 11 1 0.12 0.02 -0.02 0.12 0.01 -0.04 -0.10 -0.01 0.07 12 1 -0.08 0.15 -0.26 -0.02 0.08 -0.15 -0.06 -0.01 0.11 13 1 0.04 -0.14 -0.26 0.05 -0.10 -0.19 -0.05 0.02 0.07 14 6 -0.12 -0.03 0.10 -0.08 -0.03 0.10 -0.01 0.02 -0.08 15 1 -0.14 -0.06 0.21 -0.03 -0.10 0.07 -0.04 0.06 -0.05 16 1 -0.08 -0.04 0.10 0.01 -0.01 0.16 -0.05 0.03 -0.11 17 6 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 18 1 0.06 -0.11 -0.13 0.05 -0.10 -0.15 0.00 0.02 0.06 19 1 0.12 0.16 0.06 0.11 0.16 0.05 -0.02 -0.05 0.00 20 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 21 1 0.02 0.02 -0.08 0.00 0.03 -0.07 0.02 -0.04 0.03 22 1 0.01 0.01 0.01 0.01 0.00 0.03 -0.02 0.00 -0.04 23 1 0.07 0.04 0.02 0.04 0.04 0.01 0.01 -0.04 0.01 24 7 -0.05 -0.13 0.03 0.46 0.12 -0.12 -0.11 0.00 -0.02 25 8 -0.10 0.08 0.07 -0.17 -0.20 0.03 0.07 0.06 0.09 26 8 0.11 0.12 0.07 -0.21 0.06 0.12 -0.17 0.10 -0.03 27 16 0.11 -0.05 -0.07 0.01 -0.24 -0.06 0.03 0.07 -0.31 28 16 -0.08 -0.12 -0.03 -0.05 0.18 0.14 0.01 -0.22 0.38 29 8 0.08 0.01 0.09 -0.01 0.24 0.09 -0.08 -0.06 0.03 30 8 -0.12 0.10 -0.03 0.08 -0.21 -0.12 0.18 0.03 -0.05 31 9 -0.03 0.03 -0.06 0.01 0.14 -0.03 0.01 -0.13 0.36 32 9 0.09 0.05 0.03 0.04 -0.06 -0.12 -0.01 0.27 -0.49 34 35 36 A A A Frequencies -- 649.7316 662.1741 730.0062 Red. masses -- 5.0032 7.5590 1.3038 Frc consts -- 1.2444 1.9528 0.4094 IR Inten -- 80.9359 293.6960 20.9333 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.02 -0.03 -0.02 0.02 -0.02 0.02 0.00 0.01 2 6 0.02 -0.19 -0.05 -0.02 -0.17 -0.04 0.00 0.01 0.01 3 1 0.02 -0.16 -0.07 0.01 -0.12 -0.18 0.01 0.02 -0.02 4 1 0.02 -0.17 -0.06 0.08 -0.16 0.04 0.02 0.04 0.02 5 1 0.01 -0.22 -0.07 -0.07 -0.21 -0.04 0.01 -0.01 -0.01 6 6 0.22 0.09 0.07 0.22 0.09 0.09 -0.04 -0.02 0.01 7 1 0.23 0.06 0.08 0.19 0.01 0.07 -0.13 -0.01 -0.07 8 1 0.26 0.09 0.08 0.29 0.11 0.04 -0.08 0.00 -0.07 9 1 0.18 0.06 0.06 0.23 0.09 0.09 0.08 0.05 0.00 10 6 -0.16 0.03 0.19 -0.14 0.03 0.07 -0.02 0.01 0.01 11 1 -0.14 0.03 0.27 -0.06 0.02 0.19 0.00 0.00 0.09 12 1 -0.15 0.01 0.19 -0.16 0.06 0.09 -0.03 -0.01 0.07 13 1 -0.11 -0.03 0.13 0.03 -0.05 -0.05 0.08 -0.03 -0.06 14 6 -0.06 0.06 -0.20 -0.14 0.03 -0.12 0.07 0.02 -0.04 15 1 -0.12 0.14 -0.15 -0.12 0.04 -0.15 -0.17 0.21 0.41 16 1 -0.11 0.10 -0.25 -0.04 0.13 -0.07 -0.29 -0.24 -0.31 17 6 0.02 0.04 0.03 -0.01 0.02 0.03 0.04 0.01 -0.02 18 1 0.02 0.00 0.09 0.07 -0.11 -0.08 -0.11 0.20 0.37 19 1 -0.01 -0.08 0.03 0.11 0.08 0.10 -0.28 -0.27 -0.17 20 6 0.02 -0.02 0.02 0.02 -0.02 0.02 0.00 0.00 -0.01 21 1 0.05 -0.11 0.06 0.05 -0.08 -0.01 -0.01 -0.04 0.15 22 1 -0.05 -0.01 -0.12 -0.04 0.00 -0.10 -0.04 0.00 0.01 23 1 0.04 -0.12 0.04 0.08 -0.09 0.06 -0.14 0.02 -0.10 24 7 -0.13 -0.02 -0.03 0.30 0.01 0.06 -0.01 -0.01 0.01 25 8 -0.07 -0.02 -0.02 0.08 0.01 0.03 -0.01 0.00 0.01 26 8 -0.05 0.02 0.03 0.06 0.00 0.03 -0.02 0.01 0.03 27 16 0.05 -0.08 0.08 -0.05 0.08 -0.15 0.02 -0.01 -0.03 28 16 0.00 0.03 0.04 -0.04 0.02 -0.12 -0.01 0.02 -0.01 29 8 0.10 0.02 0.00 -0.12 0.00 0.02 0.01 0.00 0.01 30 8 0.01 0.00 -0.02 -0.11 -0.05 -0.02 -0.02 -0.02 -0.01 31 9 -0.01 0.06 -0.14 0.03 -0.08 0.21 0.00 -0.01 0.02 32 9 0.01 0.01 -0.05 0.03 -0.08 0.15 0.01 -0.02 0.02 37 38 39 A A A Frequencies -- 751.2757 765.5004 778.1047 Red. masses -- 5.1552 3.3398 2.9589 Frc consts -- 1.7143 1.1531 1.0555 IR Inten -- 350.6562 28.3607 15.1579 Atom AN X Y Z X Y Z X Y Z 1 15 -0.08 0.04 0.02 -0.01 0.13 -0.08 0.03 0.10 0.11 2 6 -0.04 -0.10 -0.02 0.01 -0.19 -0.10 0.04 -0.21 0.00 3 1 0.04 -0.20 -0.13 0.02 -0.36 0.03 -0.01 0.01 -0.09 4 1 0.06 0.01 0.05 0.06 -0.41 -0.02 -0.08 -0.04 -0.14 5 1 0.02 -0.09 -0.03 0.01 0.08 0.09 0.01 -0.57 -0.22 6 6 0.08 0.03 0.06 -0.03 0.01 -0.03 -0.16 -0.02 -0.03 7 1 -0.09 -0.05 -0.07 0.06 -0.01 0.04 -0.25 -0.18 -0.09 8 1 0.18 0.08 -0.05 0.03 -0.01 0.06 0.10 -0.02 0.02 9 1 0.24 0.09 0.02 -0.19 -0.09 -0.03 -0.23 -0.17 -0.11 10 6 0.02 0.00 -0.12 -0.05 0.03 0.06 0.11 0.02 -0.09 11 1 0.07 -0.02 0.03 -0.13 0.00 0.19 -0.09 -0.04 0.03 12 1 0.01 -0.02 0.02 -0.01 -0.04 0.05 0.22 -0.12 -0.28 13 1 0.28 -0.05 -0.28 0.00 -0.04 -0.01 0.05 -0.08 -0.11 14 6 0.03 -0.01 0.04 0.11 -0.03 0.25 -0.04 0.01 -0.11 15 1 -0.12 0.12 0.33 0.14 -0.15 0.33 -0.03 0.02 -0.15 16 1 -0.14 -0.22 -0.07 0.07 -0.18 0.25 0.00 0.07 -0.08 17 6 0.02 -0.01 -0.02 -0.01 -0.07 -0.04 0.00 0.03 0.02 18 1 -0.08 0.11 0.24 -0.05 0.02 -0.06 0.02 -0.02 0.00 19 1 -0.20 -0.16 -0.14 -0.03 0.01 -0.06 0.03 0.00 0.04 20 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 21 1 -0.02 0.00 0.11 -0.07 0.15 -0.05 0.03 -0.07 0.01 22 1 -0.01 -0.01 0.06 0.13 -0.04 0.24 -0.05 0.01 -0.11 23 1 -0.12 0.05 -0.09 -0.05 0.16 -0.06 0.04 -0.08 0.05 24 7 0.23 0.07 -0.07 -0.04 -0.01 0.01 -0.02 0.00 0.00 25 8 0.06 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 26 8 0.07 0.02 -0.05 -0.01 -0.01 0.01 0.00 -0.01 0.00 27 16 -0.07 0.05 0.16 0.01 -0.01 -0.02 0.00 0.00 -0.01 28 16 -0.02 -0.16 0.06 0.01 0.02 -0.01 0.01 0.01 0.00 29 8 -0.07 -0.01 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 30 8 -0.03 0.04 -0.02 0.01 -0.01 0.00 0.01 0.00 0.01 31 9 0.02 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 32 9 0.00 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 784.1641 832.6405 840.8126 Red. masses -- 4.1282 1.2735 1.1812 Frc consts -- 1.4956 0.5202 0.4920 IR Inten -- 23.5542 4.5619 1.7007 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.01 -0.04 0.02 0.01 0.00 -0.01 0.00 0.00 2 6 0.03 0.03 0.00 0.03 0.01 -0.01 0.06 0.01 -0.02 3 1 -0.06 0.27 0.02 -0.05 0.15 0.07 -0.10 0.29 0.16 4 1 -0.01 -0.19 0.00 -0.03 -0.20 -0.03 -0.11 -0.34 -0.10 5 1 -0.09 -0.01 0.02 -0.08 0.02 0.04 -0.14 -0.01 0.04 6 6 -0.20 -0.10 -0.06 -0.02 0.03 -0.02 -0.03 0.04 0.05 7 1 -0.20 -0.04 -0.05 0.08 -0.06 0.06 -0.31 -0.23 -0.16 8 1 -0.33 -0.09 -0.11 0.11 -0.01 0.09 0.39 0.09 -0.02 9 1 -0.16 -0.03 -0.03 -0.20 -0.12 -0.04 0.09 -0.10 -0.12 10 6 -0.16 0.04 0.18 0.01 -0.03 0.04 -0.03 -0.05 -0.03 11 1 -0.18 0.03 0.24 0.06 0.02 -0.18 0.28 0.04 -0.17 12 1 -0.14 0.04 0.07 -0.04 0.10 -0.08 -0.20 0.13 0.34 13 1 -0.15 -0.01 0.16 -0.18 0.07 0.18 0.14 0.12 -0.04 14 6 -0.01 0.01 -0.05 -0.08 -0.01 0.02 0.02 0.00 0.00 15 1 -0.02 -0.07 0.12 0.00 0.00 -0.24 0.01 -0.01 0.05 16 1 -0.07 0.13 -0.15 0.16 0.00 0.23 -0.04 0.01 -0.05 17 6 -0.04 0.01 0.03 0.06 0.01 -0.02 -0.01 -0.01 0.00 18 1 0.04 -0.05 -0.25 0.03 -0.06 0.35 -0.01 0.01 -0.08 19 1 0.22 0.08 0.18 -0.26 -0.01 -0.22 0.05 0.02 0.04 20 6 -0.01 0.00 0.01 0.04 0.01 -0.01 -0.01 0.00 0.00 21 1 0.00 0.05 -0.18 0.05 -0.15 0.34 -0.01 0.03 -0.07 22 1 0.06 0.03 -0.08 -0.16 -0.03 0.05 0.04 0.00 0.00 23 1 0.18 -0.08 0.13 -0.28 0.09 -0.22 0.05 -0.01 0.04 24 7 0.13 0.02 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 25 8 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 26 8 0.02 0.03 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 27 16 -0.02 0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.00 28 16 -0.03 -0.07 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 29 8 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.08 0.01 -0.04 -0.03 0.00 -0.02 0.02 0.00 0.01 31 9 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 9 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 890.8846 924.7224 928.6263 Red. masses -- 1.5607 1.5146 1.6269 Frc consts -- 0.7298 0.7631 0.8266 IR Inten -- 19.6306 6.4241 6.4823 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.03 0.04 -0.03 -0.01 0.01 0.02 -0.02 -0.02 2 6 -0.03 -0.01 -0.10 0.03 0.00 0.02 0.01 -0.01 0.06 3 1 0.03 -0.35 0.08 -0.01 0.13 0.00 0.00 0.15 -0.07 4 1 0.13 -0.27 0.10 -0.03 0.01 -0.03 -0.07 0.20 -0.04 5 1 0.02 0.45 0.20 -0.03 -0.10 -0.03 0.01 -0.26 -0.12 6 6 -0.01 -0.05 0.04 0.02 0.06 -0.05 -0.01 -0.02 0.02 7 1 -0.22 0.05 -0.12 0.26 -0.02 0.15 -0.09 0.01 -0.05 8 1 -0.19 0.01 -0.16 0.15 -0.02 0.18 -0.06 0.00 -0.07 9 1 0.30 0.17 0.06 -0.31 -0.14 -0.03 0.12 0.05 0.01 10 6 0.05 -0.04 0.01 0.05 -0.03 0.02 -0.04 0.03 -0.01 11 1 0.09 0.02 -0.25 0.04 0.01 -0.23 -0.04 -0.01 0.19 12 1 0.01 0.09 -0.14 0.03 0.07 -0.19 -0.02 -0.07 0.15 13 1 -0.18 0.09 0.19 -0.21 0.06 0.21 0.17 -0.07 -0.17 14 6 -0.04 0.09 -0.06 0.05 0.08 -0.01 -0.06 0.13 0.04 15 1 -0.01 0.03 -0.04 -0.08 0.29 0.11 0.01 0.08 -0.10 16 1 -0.02 0.09 -0.04 -0.08 -0.07 -0.09 0.00 0.35 0.03 17 6 -0.02 -0.04 -0.05 -0.01 -0.03 -0.04 -0.02 -0.05 -0.08 18 1 -0.01 -0.05 -0.07 -0.10 0.21 -0.17 -0.03 -0.05 -0.07 19 1 0.00 -0.02 -0.04 0.04 -0.08 0.00 -0.11 0.13 -0.17 20 6 0.03 -0.05 0.04 -0.01 -0.07 0.04 0.06 -0.10 0.02 21 1 0.01 0.01 0.02 -0.08 0.19 -0.22 -0.05 0.09 0.14 22 1 0.09 -0.06 0.14 0.26 -0.07 0.23 0.18 -0.16 0.48 23 1 0.03 0.01 0.04 0.17 0.05 0.13 -0.14 0.23 -0.14 24 7 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 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 -0.02 0.03 0.03 0.01 -0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.01 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 -0.07 -0.01 -0.03 0.03 0.00 0.02 31 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 991.1063 994.7073 1002.1170 Red. masses -- 1.3907 1.4189 1.5545 Frc consts -- 0.8049 0.8272 0.9197 IR Inten -- 67.2792 68.1923 205.7383 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 -0.01 -0.03 0.02 0.05 0.03 0.03 -0.05 0.07 2 6 -0.11 -0.01 0.03 -0.04 -0.03 0.02 -0.03 0.03 -0.08 3 1 0.11 -0.39 -0.21 0.05 -0.15 -0.09 -0.01 -0.20 0.11 4 1 0.12 0.47 0.15 0.04 0.17 0.05 0.11 -0.20 0.09 5 1 0.22 0.05 -0.05 0.08 -0.09 -0.06 0.00 0.41 0.17 6 6 -0.05 0.08 0.04 0.01 -0.03 -0.08 -0.02 0.07 -0.06 7 1 -0.23 -0.26 -0.10 0.28 0.16 0.13 0.18 -0.11 0.11 8 1 0.41 0.10 0.05 -0.26 -0.09 0.05 0.19 -0.02 0.20 9 1 -0.08 -0.18 -0.15 -0.20 0.02 0.07 -0.36 -0.19 -0.08 10 6 0.00 -0.03 0.03 -0.07 -0.10 -0.04 -0.05 0.06 -0.05 11 1 0.04 0.01 -0.12 0.42 0.04 -0.26 -0.06 -0.01 0.31 12 1 -0.04 0.06 -0.01 -0.31 0.18 0.43 0.04 -0.15 0.14 13 1 -0.12 0.07 0.15 0.18 0.20 -0.03 0.28 -0.12 -0.31 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.03 -0.02 15 1 0.02 -0.04 0.03 0.01 -0.05 0.03 -0.03 0.09 -0.06 16 1 -0.02 0.07 -0.04 0.00 0.01 -0.02 -0.03 0.10 -0.05 17 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 18 1 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 19 1 0.00 0.03 0.00 -0.01 0.02 -0.01 0.00 -0.03 -0.01 20 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 21 1 0.00 0.00 0.02 0.02 -0.03 0.03 0.00 0.00 0.01 22 1 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.01 23 1 -0.03 0.02 -0.03 0.01 -0.03 0.02 -0.01 0.00 -0.01 24 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 1050.6592 1057.1685 1083.9886 Red. masses -- 2.7112 13.9017 1.4634 Frc consts -- 1.7634 9.1539 1.0131 IR Inten -- 1.2293 440.4728 17.2244 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 2 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.05 4 1 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.02 0.02 0.03 5 1 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.04 0.00 -0.01 6 6 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.02 7 1 0.03 0.04 0.01 -0.04 -0.03 -0.02 -0.06 -0.01 -0.03 8 1 -0.05 -0.01 0.00 0.02 0.01 -0.02 -0.04 0.00 -0.05 9 1 0.00 0.03 0.02 0.03 0.00 -0.01 0.05 0.01 0.01 10 6 0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 11 1 0.04 0.00 -0.07 -0.06 -0.01 0.00 0.02 0.00 0.03 12 1 -0.02 0.03 0.00 0.01 0.02 -0.05 -0.04 0.02 0.03 13 1 -0.02 0.05 0.05 -0.04 -0.01 0.02 0.04 0.02 -0.03 14 6 0.02 0.11 0.01 -0.01 -0.01 0.01 -0.09 0.01 0.02 15 1 -0.04 0.22 0.02 -0.04 0.09 -0.07 -0.15 0.35 -0.30 16 1 -0.08 0.40 -0.14 0.03 -0.10 0.07 0.20 -0.31 0.35 17 6 0.10 -0.21 0.18 0.02 0.01 0.00 0.10 -0.01 0.00 18 1 0.20 -0.42 0.17 -0.01 0.07 0.01 -0.08 0.30 0.13 19 1 0.17 -0.14 0.21 -0.01 -0.07 0.00 -0.03 -0.33 -0.02 20 6 -0.09 0.06 -0.20 -0.02 -0.01 0.00 -0.08 -0.02 0.00 21 1 -0.14 0.16 -0.19 -0.03 0.04 -0.07 -0.11 0.16 -0.32 22 1 -0.06 0.04 -0.05 0.04 0.00 0.00 0.17 0.02 -0.03 23 1 -0.20 0.21 -0.28 0.05 0.00 0.04 0.18 -0.01 0.15 24 7 0.00 0.00 0.00 -0.11 0.78 0.38 0.00 0.00 0.00 25 8 0.00 0.00 0.00 -0.06 -0.17 -0.03 0.01 0.01 0.00 26 8 -0.01 0.00 0.01 0.11 -0.12 -0.10 0.00 -0.01 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 0.01 -0.02 0.00 -0.01 29 8 0.00 0.00 0.00 0.18 0.00 0.04 -0.02 0.00 0.00 30 8 -0.02 0.00 -0.01 -0.17 -0.01 -0.05 0.07 0.01 0.03 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 -- 1110.0310 1120.3499 1168.7319 Red. masses -- 1.9603 12.4343 12.5739 Frc consts -- 1.4232 9.1956 10.1193 IR Inten -- 33.8506 827.4231 205.1036 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 2 6 0.01 -0.01 0.03 -0.02 -0.01 0.00 0.01 -0.01 0.00 3 1 0.00 0.08 -0.03 0.02 -0.11 0.01 0.02 -0.12 0.07 4 1 -0.03 0.07 -0.02 0.02 0.12 0.01 -0.02 0.14 -0.05 5 1 0.00 -0.09 -0.03 0.04 0.03 0.00 -0.03 -0.01 0.01 6 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.02 7 1 0.01 -0.02 0.01 -0.10 -0.01 -0.06 -0.10 0.03 -0.07 8 1 0.03 0.01 0.01 -0.01 0.01 -0.05 -0.03 0.02 -0.06 9 1 -0.01 -0.01 -0.01 0.07 0.01 -0.01 0.07 0.01 0.00 10 6 0.00 0.01 0.00 -0.01 0.00 -0.03 0.02 0.01 -0.04 11 1 -0.02 0.00 0.02 0.01 -0.01 0.10 0.03 -0.02 0.12 12 1 0.00 0.00 0.00 -0.03 -0.04 0.20 0.00 -0.10 0.31 13 1 -0.01 0.00 0.00 0.04 0.01 -0.05 -0.11 -0.03 0.00 14 6 0.00 0.16 0.07 -0.05 0.01 0.02 -0.01 0.00 0.03 15 1 0.05 0.02 0.12 0.01 0.06 -0.24 0.11 -0.07 -0.25 16 1 0.03 -0.02 0.14 0.08 -0.10 0.18 -0.07 -0.01 0.00 17 6 -0.03 -0.13 -0.14 0.06 0.00 -0.02 0.05 0.00 -0.01 18 1 0.04 -0.31 0.01 -0.04 0.16 0.10 0.00 0.05 0.07 19 1 0.06 -0.37 -0.04 -0.03 -0.18 -0.03 -0.04 -0.08 -0.06 20 6 0.01 0.10 0.09 -0.04 -0.01 0.01 -0.03 0.00 0.01 21 1 0.18 -0.30 0.06 -0.04 0.05 -0.15 -0.02 0.03 -0.11 22 1 -0.23 0.15 -0.45 0.08 0.01 -0.03 0.05 0.02 -0.05 23 1 0.12 -0.38 0.22 0.09 -0.03 0.09 0.09 -0.04 0.09 24 7 0.00 0.00 0.00 0.03 -0.23 -0.11 -0.06 -0.01 0.00 25 8 0.00 0.00 0.00 -0.18 -0.28 -0.01 0.17 0.32 0.02 26 8 0.00 0.00 0.00 0.28 -0.16 -0.20 0.22 -0.16 -0.17 27 16 0.00 0.00 0.00 -0.11 0.19 -0.03 0.13 -0.21 0.01 28 16 0.00 0.00 0.00 0.03 0.13 0.19 0.06 0.14 0.17 29 8 0.00 0.00 0.00 0.33 -0.01 0.09 -0.38 0.02 -0.08 30 8 0.01 0.00 0.00 -0.30 -0.01 -0.11 -0.35 -0.04 -0.13 31 9 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.01 0.00 32 9 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 1239.5379 1264.7222 1287.6297 Red. masses -- 1.8930 1.4794 1.3596 Frc consts -- 1.7136 1.3942 1.3281 IR Inten -- 109.7965 96.7331 23.5171 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 2 6 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.04 -0.17 0.11 0.03 -0.14 0.07 -0.01 0.05 -0.04 4 1 -0.05 0.12 -0.08 -0.03 0.10 -0.05 0.02 -0.05 0.02 5 1 -0.12 -0.02 0.02 -0.07 -0.02 0.01 0.05 0.03 0.00 6 6 0.01 0.00 0.01 0.02 0.00 0.02 0.01 -0.01 0.00 7 1 -0.09 0.03 -0.07 -0.11 0.02 -0.08 -0.01 0.01 0.00 8 1 -0.02 0.01 -0.04 -0.07 0.02 -0.07 -0.03 0.00 -0.01 9 1 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 10 6 0.03 0.01 -0.04 0.02 0.00 -0.05 -0.02 -0.01 0.04 11 1 -0.02 -0.03 0.13 -0.03 -0.05 0.19 0.05 0.04 -0.16 12 1 0.00 -0.08 0.31 -0.03 -0.05 0.32 0.02 0.02 -0.21 13 1 -0.11 -0.02 0.02 -0.14 0.03 0.05 0.12 -0.03 -0.05 14 6 -0.02 -0.04 0.05 0.03 -0.02 0.03 0.03 -0.12 0.06 15 1 0.19 -0.31 -0.20 -0.10 0.49 -0.36 -0.18 0.48 -0.17 16 1 -0.15 0.45 -0.16 0.01 -0.26 0.09 -0.10 0.57 -0.23 17 6 0.11 0.03 -0.05 -0.08 -0.04 0.03 0.01 -0.05 -0.03 18 1 0.05 0.04 0.23 -0.11 0.14 -0.29 -0.11 0.23 -0.09 19 1 -0.16 -0.05 -0.21 0.12 0.00 0.15 -0.10 0.17 -0.15 20 6 -0.07 -0.01 0.04 0.07 0.03 -0.02 0.00 0.04 0.03 21 1 -0.05 0.04 -0.22 0.07 -0.07 0.19 0.06 -0.08 -0.02 22 1 0.15 0.04 -0.09 -0.16 0.00 0.00 -0.07 0.06 -0.13 23 1 0.18 -0.04 0.19 -0.14 -0.02 -0.14 0.00 -0.11 0.05 24 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.09 0.06 0.07 -0.06 0.03 0.04 0.02 -0.01 -0.02 27 16 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 28 16 0.07 -0.03 -0.03 0.05 -0.02 -0.01 -0.02 0.01 0.01 29 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 30 8 -0.08 0.00 -0.03 -0.06 0.00 -0.02 0.02 0.00 0.01 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 58 59 60 A A A Frequencies -- 1326.0218 1337.7750 1340.6886 Red. masses -- 18.2546 1.1999 1.1372 Frc consts -- 18.9114 1.2652 1.2044 IR Inten -- 472.3896 14.0090 14.2065 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 0.01 0.00 0.00 0.01 -0.11 -0.02 0.00 0.05 0.01 3 1 0.01 -0.01 0.01 -0.20 0.46 0.01 0.08 -0.18 -0.01 4 1 -0.02 0.02 -0.03 0.07 0.43 -0.05 -0.03 -0.20 0.02 5 1 -0.03 0.00 0.01 0.05 0.39 0.28 -0.02 -0.17 -0.12 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 7 1 -0.02 0.00 -0.02 0.14 0.07 0.12 -0.02 -0.03 -0.02 8 1 -0.03 0.00 -0.01 0.19 -0.01 0.03 -0.05 0.00 0.01 9 1 -0.02 -0.01 0.01 0.16 0.12 0.00 -0.05 -0.04 0.00 10 6 0.02 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.01 -0.03 0.13 -0.04 -0.04 0.09 0.00 0.00 0.01 12 1 0.00 -0.02 0.12 -0.03 0.04 0.07 0.00 0.02 -0.05 13 1 -0.14 0.06 0.09 -0.08 0.06 0.07 0.01 0.04 0.02 14 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.05 0.02 0.00 15 1 0.03 -0.09 0.00 0.03 -0.12 0.03 0.09 -0.36 0.10 16 1 -0.01 0.02 0.00 -0.01 0.12 -0.02 -0.02 0.21 -0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.04 0.02 18 1 -0.05 0.12 0.00 -0.09 0.24 -0.09 -0.22 0.59 -0.23 19 1 0.09 -0.10 0.08 0.06 -0.17 0.07 0.13 -0.36 0.14 20 6 0.01 0.00 -0.01 0.02 0.01 -0.01 0.04 0.02 -0.02 21 1 0.01 -0.01 0.02 0.02 -0.01 0.04 0.05 -0.04 0.10 22 1 0.00 0.00 0.02 -0.03 0.00 0.00 -0.08 0.00 -0.01 23 1 -0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.10 0.01 -0.11 24 7 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 8 -0.31 -0.49 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 26 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 16 0.43 0.25 0.08 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 29 8 -0.52 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 9 -0.01 -0.01 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 61 62 63 A A A Frequencies -- 1353.9668 1376.8742 1393.4267 Red. masses -- 1.2205 1.2373 1.3022 Frc consts -- 1.3182 1.3820 1.4897 IR Inten -- 54.0396 64.9036 8.9985 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 3 1 0.08 -0.23 0.03 0.02 0.02 -0.10 -0.01 0.04 -0.02 4 1 -0.03 -0.13 0.01 0.04 -0.26 0.10 0.02 -0.03 0.03 5 1 -0.06 -0.17 -0.11 0.17 -0.07 -0.12 0.06 0.00 -0.02 6 6 -0.12 -0.04 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.36 0.17 0.33 0.07 -0.04 0.05 0.01 -0.03 0.01 8 1 0.51 -0.01 0.04 0.02 -0.02 0.07 -0.02 -0.01 0.02 9 1 0.47 0.28 -0.05 0.05 0.05 0.00 0.00 0.00 -0.01 10 6 -0.01 0.00 0.01 0.06 -0.02 -0.07 0.03 0.01 -0.02 11 1 0.07 0.03 -0.04 -0.31 -0.16 0.38 -0.13 -0.03 0.03 12 1 0.03 -0.07 0.00 -0.17 0.24 0.29 -0.04 0.02 0.22 13 1 0.03 -0.03 -0.04 -0.31 0.19 0.25 -0.16 -0.11 0.03 14 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.04 -0.06 15 1 0.00 0.05 -0.07 -0.14 0.15 0.17 -0.01 -0.11 0.19 16 1 -0.01 -0.04 0.01 0.10 0.26 0.00 0.13 -0.15 0.12 17 6 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.05 -0.11 0.06 18 1 -0.01 0.01 -0.02 0.05 -0.12 0.07 -0.09 0.26 -0.17 19 1 -0.01 0.04 -0.01 0.04 -0.10 0.03 -0.31 0.63 -0.32 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.03 21 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.06 -0.14 22 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.05 -0.10 23 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.05 -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 0.01 0.01 0.02 -0.01 -0.01 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 -0.03 0.01 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 0.03 0.00 0.01 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 -- 1410.6560 1428.6480 1441.6127 Red. masses -- 1.2389 1.0502 1.0591 Frc consts -- 1.4525 1.2629 1.2969 IR Inten -- 2.7312 1.8825 15.5850 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 -0.03 0.00 0.01 0.03 0.00 0.01 3 1 0.01 -0.01 0.00 -0.02 0.16 -0.15 0.10 -0.18 -0.05 4 1 -0.02 0.01 -0.02 0.08 -0.19 0.13 -0.22 0.13 -0.23 5 1 -0.02 0.00 0.01 0.33 0.02 -0.11 -0.29 0.05 0.15 6 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 -0.24 0.25 -0.22 -0.13 0.09 -0.12 8 1 0.00 0.00 0.00 0.27 -0.10 0.25 0.12 -0.05 0.14 9 1 0.00 0.00 0.00 -0.24 0.32 0.39 -0.12 0.16 0.19 10 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 11 1 0.01 0.00 0.01 0.03 0.04 -0.10 0.14 0.05 -0.06 12 1 0.00 0.00 -0.02 0.05 -0.11 0.11 0.10 -0.20 0.09 13 1 0.01 0.02 0.00 -0.10 -0.15 -0.02 -0.13 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.04 15 1 0.00 0.00 0.01 0.08 -0.04 -0.16 -0.22 0.12 0.40 16 1 0.01 0.00 0.01 -0.13 -0.08 -0.09 0.34 0.23 0.23 17 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.01 -0.04 0.02 -0.01 0.02 0.02 0.02 -0.03 -0.04 19 1 0.02 -0.03 0.01 0.03 -0.01 0.02 -0.02 -0.09 0.00 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 -0.01 0.01 0.03 22 1 -0.25 0.01 -0.52 -0.01 0.00 -0.01 0.00 -0.01 0.02 23 1 -0.39 0.31 -0.24 -0.01 0.01 -0.01 0.02 0.00 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 67 68 69 A A A Frequencies -- 1443.3475 1444.4635 1452.0767 Red. masses -- 1.0486 1.0479 1.0456 Frc consts -- 1.2871 1.2882 1.2990 IR Inten -- 5.6758 16.6422 7.8681 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.02 3 1 0.10 -0.14 -0.08 -0.15 -0.08 0.53 0.10 0.01 -0.28 4 1 -0.20 0.08 -0.20 0.30 0.20 0.20 -0.19 -0.11 -0.13 5 1 -0.22 0.04 0.12 -0.23 -0.21 -0.09 0.07 0.11 0.06 6 6 0.00 0.01 -0.03 0.01 -0.03 0.01 0.00 -0.02 0.03 7 1 -0.10 -0.20 -0.09 -0.11 0.35 -0.09 -0.01 0.40 0.00 8 1 0.00 -0.15 0.40 0.22 0.04 -0.13 0.18 0.13 -0.36 9 1 0.03 0.28 0.18 -0.22 0.02 0.15 -0.19 -0.17 -0.01 10 6 0.00 -0.03 0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.02 11 1 -0.12 -0.09 0.22 -0.13 -0.05 0.08 0.26 -0.02 0.35 12 1 -0.12 0.27 -0.25 -0.09 0.19 -0.12 0.07 -0.10 -0.19 13 1 0.23 0.32 0.04 0.12 0.13 0.01 0.02 0.36 0.14 14 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 15 1 0.07 -0.03 -0.14 -0.03 0.01 0.08 0.03 -0.04 -0.02 16 1 -0.11 -0.12 -0.07 0.06 0.02 0.04 -0.03 -0.03 -0.03 17 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 0.12 -0.04 -0.02 0.03 -0.02 -0.04 0.10 -0.05 20 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.02 -0.04 -0.02 22 1 0.01 0.01 0.01 0.01 0.00 0.00 0.03 0.01 0.00 23 1 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -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 -0.01 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 0.00 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 70 71 72 A A A Frequencies -- 1466.4377 1480.2360 1481.1112 Red. masses -- 1.0413 1.0377 1.0493 Frc consts -- 1.3193 1.3397 1.3562 IR Inten -- 27.9476 10.5187 3.5529 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.08 0.22 0.00 0.00 -0.01 0.00 -0.02 0.02 4 1 0.23 0.02 0.19 0.00 0.00 0.00 -0.01 0.02 -0.01 5 1 0.07 -0.11 -0.11 0.01 0.01 0.00 -0.04 -0.01 0.01 6 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.13 -0.09 0.23 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.11 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.49 0.05 0.29 -0.04 0.00 -0.03 0.02 0.01 -0.02 12 1 0.20 -0.36 -0.12 -0.02 0.03 0.00 0.02 -0.05 0.04 13 1 -0.12 0.26 0.17 0.02 -0.02 -0.02 -0.05 -0.04 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.02 0.01 0.05 0.00 0.02 -0.01 -0.01 0.00 0.01 16 1 0.04 0.03 0.02 0.00 -0.02 0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 -0.01 -0.04 18 1 0.01 -0.01 -0.05 0.04 -0.03 -0.23 -0.15 0.12 0.43 19 1 -0.06 0.02 -0.04 -0.14 -0.10 -0.04 0.39 0.20 0.21 20 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.01 0.02 0.02 21 1 0.01 -0.03 -0.01 0.09 -0.34 0.21 0.20 -0.37 -0.30 22 1 0.03 0.01 -0.02 0.50 0.12 -0.39 0.36 0.04 0.07 23 1 -0.01 0.01 0.00 0.05 0.56 -0.02 -0.30 -0.04 -0.16 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 -- 1499.3609 1567.5283 3025.2697 Red. masses -- 1.0832 1.5875 1.0356 Frc consts -- 1.4347 2.2982 5.5841 IR Inten -- 11.8639 258.8277 41.1378 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.02 0.03 -0.04 0.17 -0.14 0.00 0.00 0.00 4 1 0.00 0.03 -0.01 0.07 -0.15 0.11 0.00 0.00 0.00 5 1 -0.05 -0.02 0.01 0.40 0.06 -0.12 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.07 0.03 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 12 1 0.02 -0.04 0.02 -0.08 0.20 -0.24 0.00 0.00 0.00 13 1 -0.05 0.01 0.03 0.41 0.16 -0.16 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 -0.15 0.06 0.30 -0.01 0.00 0.00 16 1 0.00 -0.01 0.00 0.34 0.13 0.31 0.01 0.00 -0.01 17 6 -0.01 -0.05 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.18 0.18 0.38 -0.04 0.03 0.08 0.01 0.00 0.00 19 1 0.32 0.31 0.11 0.09 0.04 0.05 0.01 0.00 -0.02 20 6 0.00 -0.03 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 21 1 -0.17 0.22 0.41 -0.01 0.00 0.02 0.50 0.22 0.06 22 1 -0.15 0.00 -0.25 0.00 0.00 0.00 0.06 -0.51 -0.10 23 1 0.35 0.28 0.17 0.01 0.01 0.01 -0.35 0.08 0.54 24 7 0.00 0.00 0.00 -0.02 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 -0.05 0.02 0.03 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 0.11 -0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 8 0.01 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 0.00 31 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3041.3338 3048.3993 3053.7388 Red. masses -- 1.0663 1.0341 1.0332 Frc consts -- 5.8113 5.6617 5.6767 IR Inten -- 36.2590 2.7714 0.2342 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 0.00 0.00 3 1 0.02 0.01 0.01 0.53 0.18 0.18 -0.02 -0.01 -0.01 4 1 -0.01 0.00 0.01 -0.36 0.06 0.40 0.01 0.00 -0.01 5 1 0.00 0.01 -0.01 -0.16 0.29 -0.46 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 7 1 -0.03 0.00 0.04 0.02 0.00 -0.02 0.34 -0.02 -0.46 8 1 0.01 -0.06 -0.02 0.00 0.02 0.01 -0.05 0.52 0.18 9 1 -0.02 0.03 -0.04 0.01 -0.02 0.02 0.21 -0.35 0.43 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 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 13 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.03 14 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.08 -0.04 -0.02 -0.06 -0.03 -0.02 0.00 0.00 0.00 16 1 0.04 -0.01 -0.04 0.12 -0.03 -0.13 -0.03 0.01 0.03 17 6 -0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.82 0.38 0.12 -0.04 -0.02 -0.01 0.08 0.04 0.01 19 1 -0.21 0.05 0.29 0.00 0.00 0.01 -0.02 0.01 0.03 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 -0.01 0.00 0.00 22 1 0.01 -0.09 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 23 1 -0.01 0.01 0.02 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 79 80 81 A A A Frequencies -- 3055.3013 3068.6792 3080.1374 Red. masses -- 1.0669 1.0373 1.0971 Frc consts -- 5.8681 5.7552 6.1327 IR Inten -- 6.6063 1.4131 17.9711 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 0.04 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.07 0.01 0.08 0.02 -0.01 -0.03 0.00 0.00 0.00 5 1 -0.03 0.06 -0.09 0.01 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.02 0.03 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 9 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 0.01 11 1 -0.02 0.08 0.01 -0.11 0.54 0.08 0.01 -0.03 0.00 12 1 -0.05 -0.03 -0.01 -0.36 -0.20 -0.08 0.04 0.02 0.01 13 1 0.05 -0.05 0.10 0.32 -0.27 0.55 -0.04 0.03 -0.07 14 6 0.03 -0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.30 0.13 0.08 -0.07 -0.03 -0.02 -0.08 -0.04 -0.03 16 1 -0.60 0.15 0.63 0.10 -0.02 -0.10 0.06 -0.01 -0.06 17 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 0.03 18 1 0.11 0.05 0.02 0.03 0.01 0.00 0.10 0.05 0.02 19 1 0.07 -0.02 -0.11 0.03 -0.01 -0.05 0.25 -0.07 -0.37 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 21 1 -0.03 -0.01 0.00 -0.03 -0.01 -0.01 -0.42 -0.20 -0.07 22 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.34 0.05 23 1 -0.02 0.01 0.04 -0.01 0.00 0.02 -0.34 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 -0.01 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 0.00 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 -- 3093.9711 3103.1842 3127.7546 Red. masses -- 1.1012 1.0977 1.0975 Frc consts -- 6.2106 6.2281 6.3257 IR Inten -- 55.2361 59.4262 1.1797 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 -0.08 -0.03 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 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 0.01 0.00 -0.01 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 0.00 0.00 0.01 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 -0.02 -0.01 -0.01 0.03 0.01 12 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 13 1 0.01 -0.01 0.02 0.03 -0.03 0.06 -0.01 0.01 -0.03 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 0.10 0.07 0.77 0.37 0.25 16 1 -0.02 0.01 0.02 -0.02 0.01 0.02 0.23 -0.06 -0.26 17 6 0.00 -0.01 -0.01 0.06 0.00 -0.05 -0.02 0.00 0.01 18 1 0.08 0.03 0.01 -0.27 -0.13 -0.05 0.13 0.06 0.02 19 1 -0.09 0.03 0.14 -0.41 0.11 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 0.22 0.07 -0.30 -0.14 -0.05 0.05 0.02 0.01 22 1 -0.09 0.75 0.13 0.00 0.06 0.01 0.00 0.01 0.00 23 1 -0.08 0.00 0.11 -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 -- 3136.7485 3138.3445 3140.4467 Red. masses -- 1.1051 1.1040 1.1035 Frc consts -- 6.4064 6.4065 6.4122 IR Inten -- 2.7897 0.4251 0.4930 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 0.03 0.04 0.02 -0.07 3 1 0.67 0.24 0.22 0.16 0.06 0.06 -0.16 -0.05 -0.07 4 1 0.11 -0.02 -0.14 0.23 -0.04 -0.26 -0.48 0.09 0.53 5 1 0.17 -0.32 0.48 -0.04 0.07 -0.11 0.16 -0.27 0.40 6 6 0.00 -0.01 0.01 0.00 0.06 -0.06 -0.01 0.03 -0.01 7 1 0.06 0.00 -0.08 -0.24 0.02 0.30 -0.04 0.01 0.05 8 1 0.00 0.03 0.01 0.03 -0.35 -0.14 0.02 -0.25 -0.09 9 1 -0.04 0.07 -0.08 0.26 -0.41 0.52 0.11 -0.18 0.22 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 11 1 -0.01 0.04 0.01 -0.02 0.10 0.02 -0.02 0.08 0.01 12 1 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 13 1 -0.02 0.02 -0.04 -0.04 0.03 -0.07 -0.03 0.02 -0.05 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.04 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.01 16 1 0.03 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -0.01 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 -- 3143.2102 3146.7846 3180.5015 Red. masses -- 1.1046 1.1026 1.1019 Frc consts -- 6.4298 6.4327 6.5673 IR Inten -- 0.2318 0.1453 2.0980 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 0.01 0.00 0.00 0.00 3 1 0.01 0.01 0.00 -0.05 -0.02 -0.02 0.01 0.01 0.00 4 1 -0.07 0.01 0.07 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.06 0.09 -0.02 0.04 -0.06 0.00 -0.01 0.01 6 6 0.04 -0.05 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.43 0.01 0.56 0.03 0.00 -0.04 0.00 0.00 0.00 8 1 -0.04 0.64 0.22 -0.01 0.08 0.03 0.00 0.01 0.00 9 1 0.02 -0.04 0.02 -0.05 0.08 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.07 0.04 -0.06 -0.06 -0.03 11 1 0.00 0.00 0.00 -0.13 0.67 0.12 -0.10 0.42 0.07 12 1 -0.01 0.00 0.00 -0.17 -0.12 -0.03 0.75 0.42 0.15 13 1 0.00 0.00 0.01 -0.29 0.25 -0.53 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 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.01 0.02 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 -0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 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 -0.01 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 -- 3598.677456370.082847538.18032 X 0.99998 0.00104 0.00689 Y -0.00060 0.99798 -0.06355 Z -0.00694 0.06354 0.99795 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): 0.50150 0.28332 0.23941 3 imaginary frequencies ignored. Zero-point vibrational energy 630307.1 (Joules/Mol) 150.64701 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.46 83.96 125.77 130.21 145.72 (Kelvin) 180.10 202.80 220.54 244.44 261.39 319.89 331.38 352.26 372.23 380.36 381.80 390.90 401.42 468.28 476.21 484.25 536.48 576.37 605.04 677.33 708.98 751.48 772.51 876.23 922.67 934.82 952.72 1050.31 1080.92 1101.38 1119.52 1128.24 1197.98 1209.74 1281.78 1330.47 1336.08 1425.98 1431.16 1441.82 1511.66 1521.03 1559.62 1597.09 1611.93 1681.54 1783.42 1819.65 1852.61 1907.85 1924.76 1928.95 1948.05 1981.01 2004.83 2029.62 2055.50 2074.16 2076.65 2078.26 2089.21 2109.87 2129.73 2130.99 2157.24 2255.32 4352.68 4375.80 4385.96 4393.64 4395.89 4415.14 4431.63 4451.53 4464.78 4500.14 4513.08 4515.37 4518.40 4522.37 4527.52 4576.03 Zero-point correction= 0.240071 (Hartree/Particle) Thermal correction to Energy= 0.258545 Thermal correction to Enthalpy= 0.259489 Thermal correction to Gibbs Free Energy= 0.193969 Sum of electronic and zero-point Energies= -1931.383988 Sum of electronic and thermal Energies= -1931.365514 Sum of electronic and thermal Enthalpies= -1931.364570 Sum of electronic and thermal Free Energies= -1931.430090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.239 68.535 137.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.983 Rotational 0.889 2.981 33.513 Vibrational 160.462 62.573 61.402 Vibration 1 0.594 1.982 5.443 Vibration 2 0.596 1.974 4.512 Vibration 3 0.601 1.958 3.717 Vibration 4 0.602 1.956 3.649 Vibration 5 0.604 1.948 3.430 Vibration 6 0.610 1.928 3.019 Vibration 7 0.615 1.912 2.791 Vibration 8 0.619 1.899 2.631 Vibration 9 0.625 1.880 2.437 Vibration 10 0.630 1.865 2.311 Vibration 11 0.648 1.807 1.940 Vibration 12 0.652 1.795 1.876 Vibration 13 0.660 1.771 1.767 Vibration 14 0.668 1.748 1.670 Vibration 15 0.671 1.738 1.633 Vibration 16 0.671 1.737 1.626 Vibration 17 0.675 1.725 1.585 Vibration 18 0.679 1.712 1.540 Vibration 19 0.710 1.625 1.282 Vibration 20 0.713 1.614 1.255 Vibration 21 0.717 1.602 1.228 Vibration 22 0.744 1.528 1.068 Vibration 23 0.766 1.469 0.960 Vibration 24 0.783 1.426 0.890 Vibration 25 0.828 1.315 0.735 Vibration 26 0.848 1.266 0.676 Vibration 27 0.877 1.201 0.605 Vibration 28 0.892 1.168 0.572 Vibration 29 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.603489D-89 -89.219331 -205.435101 Total V=0 0.160532D+22 21.205561 48.827608 Vib (Bot) 0.631007-104 -104.199966 -239.929288 Vib (Bot) 1 0.567614D+01 0.754053 1.736272 Vib (Bot) 2 0.353950D+01 0.548942 1.263985 Vib (Bot) 3 0.235317D+01 0.371653 0.855763 Vib (Bot) 4 0.227167D+01 0.356345 0.820515 Vib (Bot) 5 0.202588D+01 0.306613 0.706002 Vib (Bot) 6 0.163057D+01 0.212338 0.488927 Vib (Bot) 7 0.144222D+01 0.159032 0.366184 Vib (Bot) 8 0.132155D+01 0.121083 0.278804 Vib (Bot) 9 0.118621D+01 0.074163 0.170767 Vib (Bot) 10 0.110489D+01 0.043320 0.099748 Vib (Bot) 11 0.888787D+00 -0.051202 -0.117897 Vib (Bot) 12 0.855020D+00 -0.068024 -0.156630 Vib (Bot) 13 0.799098D+00 -0.097400 -0.224271 Vib (Bot) 14 0.751236D+00 -0.124224 -0.286035 Vib (Bot) 15 0.733118D+00 -0.134826 -0.310448 Vib (Bot) 16 0.729998D+00 -0.136678 -0.314714 Vib (Bot) 17 0.710727D+00 -0.148297 -0.341467 Vib (Bot) 18 0.689461D+00 -0.161491 -0.371846 Vib (Bot) 19 0.575676D+00 -0.239822 -0.552211 Vib (Bot) 20 0.564179D+00 -0.248583 -0.572384 Vib (Bot) 21 0.552892D+00 -0.257360 -0.592593 Vib (Bot) 22 0.487300D+00 -0.312203 -0.718875 Vib (Bot) 23 0.444727D+00 -0.351907 -0.810295 Vib (Bot) 24 0.417383D+00 -0.379466 -0.873752 Vib (Bot) 25 0.358067D+00 -0.446036 -1.027035 Vib (Bot) 26 0.335668D+00 -0.474091 -1.091634 Vib (Bot) 27 0.308389D+00 -0.510901 -1.176393 Vib (Bot) 28 0.295938D+00 -0.528799 -1.217604 Vib (Bot) 29 0.242911D+00 -0.614553 -1.415061 Vib (V=0) 0.167852D+07 6.224926 14.333421 Vib (V=0) 1 0.619812D+01 0.792260 1.824246 Vib (V=0) 2 0.407464D+01 0.610089 1.404783 Vib (V=0) 3 0.290570D+01 0.463251 1.066675 Vib (V=0) 4 0.282604D+01 0.451179 1.038878 Vib (V=0) 5 0.258667D+01 0.412740 0.950370 Vib (V=0) 6 0.220550D+01 0.343508 0.790956 Vib (V=0) 7 0.202643D+01 0.306732 0.706277 Vib (V=0) 8 0.191297D+01 0.281708 0.648658 Vib (V=0) 9 0.178729D+01 0.252194 0.580698 Vib (V=0) 10 0.171276D+01 0.233697 0.538106 Vib (V=0) 11 0.151978D+01 0.181780 0.418563 Vib (V=0) 12 0.149048D+01 0.173327 0.399101 Vib (V=0) 13 0.144263D+01 0.159156 0.366470 Vib (V=0) 14 0.140242D+01 0.146877 0.338197 Vib (V=0) 15 0.138739D+01 0.142199 0.327425 Vib (V=0) 16 0.138481D+01 0.141392 0.325566 Vib (V=0) 17 0.136898D+01 0.136398 0.314069 Vib (V=0) 18 0.135168D+01 0.130873 0.301347 Vib (V=0) 19 0.126250D+01 0.101231 0.233092 Vib (V=0) 20 0.125386D+01 0.098247 0.226223 Vib (V=0) 21 0.124545D+01 0.095325 0.219493 Vib (V=0) 22 0.119818D+01 0.078524 0.180807 Vib (V=0) 23 0.116917D+01 0.067876 0.156290 Vib (V=0) 24 0.115131D+01 0.061193 0.140903 Vib (V=0) 25 0.111499D+01 0.047271 0.108845 Vib (V=0) 26 0.110222D+01 0.042270 0.097329 Vib (V=0) 27 0.108746D+01 0.036411 0.083841 Vib (V=0) 28 0.108102D+01 0.033832 0.077901 Vib (V=0) 29 0.105588D+01 0.023616 0.054377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.203241D+09 8.308011 19.129903 Rotational 0.470569D+07 6.672624 15.364284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000025757 0.000003340 -0.000010507 2 6 -0.000015271 0.000014957 0.000013682 3 1 0.000001255 -0.000018467 -0.000010189 4 1 -0.000005998 0.000008929 0.000006201 5 1 -0.000014987 0.000005322 0.000004667 6 6 0.000010999 0.000006071 0.000005899 7 1 -0.000001058 0.000011281 0.000002789 8 1 0.000000977 0.000008326 -0.000000116 9 1 -0.000004112 0.000007103 0.000003907 10 6 -0.000007465 -0.000009918 0.000009086 11 1 -0.000001131 0.000004646 0.000000437 12 1 0.000009150 0.000022931 -0.000014461 13 1 -0.000001798 -0.000004416 0.000003251 14 6 0.000011787 0.000018889 0.000016843 15 1 0.000007487 -0.000012392 -0.000024094 16 1 -0.000001099 0.000006821 0.000001627 17 6 0.000009176 -0.000013000 0.000010751 18 1 0.000005320 0.000004095 -0.000004563 19 1 -0.000011716 0.000008401 -0.000004902 20 6 0.000005667 0.000001947 -0.000002190 21 1 0.000008535 -0.000003536 -0.000000679 22 1 0.000011524 0.000000693 -0.000001744 23 1 0.000009642 0.000003127 0.000001467 24 7 -0.000008556 0.000008593 -0.000011617 25 8 0.000035196 -0.000035193 -0.000006915 26 8 -0.000018172 -0.000002916 0.000010126 27 16 -0.000023356 0.000013010 0.000022909 28 16 0.000016687 0.000010090 0.000020414 29 8 0.000010704 -0.000014590 -0.000004838 30 8 -0.000001447 -0.000019723 -0.000004695 31 9 0.000000633 -0.000014648 -0.000020806 32 9 -0.000012817 -0.000019773 -0.000011738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035196 RMS 0.000012051 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 --- -0.09800 -0.00031 -0.00019 0.00036 0.00058 Eigenvalues --- 0.00102 0.00120 0.00148 0.00182 0.00211 Eigenvalues --- 0.00266 0.00312 0.00377 0.00416 0.00621 Eigenvalues --- 0.00639 0.00713 0.00748 0.01146 0.01690 Eigenvalues --- 0.01874 0.01945 0.02789 0.03807 0.03925 Eigenvalues --- 0.04083 0.04307 0.04576 0.04907 0.05116 Eigenvalues --- 0.05234 0.05388 0.05736 0.05926 0.06602 Eigenvalues --- 0.06773 0.07214 0.07687 0.08547 0.09481 Eigenvalues --- 0.09753 0.09763 0.09913 0.10108 0.10221 Eigenvalues --- 0.10529 0.11117 0.11395 0.11848 0.12592 Eigenvalues --- 0.14767 0.15055 0.15248 0.15768 0.17172 Eigenvalues --- 0.17531 0.17976 0.18193 0.20816 0.22249 Eigenvalues --- 0.25374 0.26764 0.33462 0.36395 0.37494 Eigenvalues --- 0.38108 0.41767 0.51186 0.54479 0.57663 Eigenvalues --- 0.62811 0.65090 0.65731 0.66456 0.71567 Eigenvalues --- 0.75400 0.76658 0.79890 0.80250 0.80689 Eigenvalues --- 0.82662 0.83430 0.84756 0.85189 0.85971 Eigenvalues --- 0.89924 0.97632 1.12735 1.53153 1.57254 Eigenvalue 1 is -9.80D-02 should be greater than 0.000000 Eigenvector: X13 X16 X28 X5 X30 1 0.40484 0.39497 -0.39149 0.38023 -0.29347 X26 X9 X14 X15 X2 1 -0.22799 0.17305 0.14771 0.13220 0.11589 Eigenvalue 2 is -3.13D-04 should be greater than 0.000000 Eigenvector: Z25 Z26 Y21 X32 Y31 1 0.31212 -0.31021 0.23155 0.22207 0.19603 Z32 Y26 X22 X31 Z22 1 -0.19429 -0.19137 -0.18200 -0.17008 -0.16009 Eigenvalue 3 is -1.93D-04 should be greater than 0.000000 Eigenvector: X31 Z29 Z30 Y29 X32 1 0.51781 0.40390 -0.25115 0.22996 -0.17301 Z3 Z9 X11 Z25 Y30 1 0.16809 0.14518 -0.12569 -0.12558 -0.12163 Angle between quadratic step and forces= 77.60 degrees. Linear search not attempted -- first point. TrRot= 0.000090 -0.000142 -0.000099 -1.085426 -0.000306 1.085440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17468 -0.00003 0.00000 -0.00089 -0.00079 -0.17547 Y1 -0.90516 0.00000 0.00000 0.00039 0.00024 -0.90492 Z1 0.00000 -0.00001 0.00000 -0.00140 -0.00128 -0.00128 X2 -0.37644 -0.00002 0.00000 -0.00076 -0.00072 -0.37717 Y2 -4.20444 0.00001 0.00000 -0.00008 -0.00001 -4.20444 Z2 0.81812 0.00001 0.00000 -0.00312 -0.00214 0.81599 X3 1.47901 0.00000 0.00000 0.00005 0.00000 1.47901 Y3 -4.85604 -0.00002 0.00000 -0.00225 -0.00198 -4.85802 Z3 1.44281 -0.00001 0.00000 -0.00766 -0.00624 1.43657 X4 -1.74189 -0.00001 0.00000 0.00242 0.00223 -1.73965 Y4 -4.46043 0.00001 0.00000 0.00030 0.00077 -4.45966 Z4 2.34304 0.00001 0.00000 -0.00018 0.00068 2.34372 X5 -0.97391 -0.00001 0.00000 -0.00548 -0.00519 -0.97910 Y5 -5.28908 0.00001 0.00000 0.00137 0.00099 -5.28809 Z5 -0.83193 0.00000 0.00000 -0.00234 -0.00115 -0.83308 X6 -3.26092 0.00001 0.00000 -0.00135 -0.00113 -3.26205 Y6 0.22037 0.00001 0.00000 0.00071 0.00028 0.22065 Z6 -0.91264 0.00001 0.00000 0.00063 0.00001 -0.91263 X7 -4.52719 0.00000 0.00000 -0.00086 -0.00088 -4.52807 Y7 0.17020 0.00001 0.00000 -0.00057 -0.00058 0.16962 Z7 0.71472 0.00000 0.00000 0.00098 0.00019 0.71491 X8 -3.11763 0.00000 0.00000 -0.00193 -0.00164 -3.11927 Y8 2.15617 0.00001 0.00000 0.00125 0.00063 2.15679 Z8 -1.60949 0.00000 0.00000 0.00198 0.00085 -1.60864 X9 -4.01632 0.00000 0.00000 -0.00173 -0.00128 -4.01760 Y9 -0.98359 0.00001 0.00000 0.00175 0.00091 -0.98268 Z9 -2.40772 0.00000 0.00000 -0.00001 -0.00042 -2.40814 X10 1.92037 -0.00001 0.00000 -0.00160 -0.00112 1.91925 Y10 -0.56619 -0.00001 0.00000 0.00294 0.00210 -0.56409 Z10 -2.67051 0.00001 0.00000 -0.00158 -0.00126 -2.67177 X11 2.31236 0.00000 0.00000 -0.00767 -0.00717 2.30520 Y11 1.42540 0.00000 0.00000 0.00376 0.00284 1.42823 Z11 -3.02178 0.00000 0.00000 -0.00396 -0.00412 -3.02590 X12 3.67824 0.00001 0.00000 0.00168 0.00212 3.68037 Y12 -1.56983 0.00002 0.00000 0.00931 0.00859 -1.56123 Z12 -2.31502 -0.00001 0.00000 0.00012 0.00097 -2.31405 X13 0.99353 0.00000 0.00000 0.00155 0.00227 0.99581 Y13 -1.37718 0.00000 0.00000 -0.00225 -0.00355 -1.38073 Z13 -4.32644 0.00000 0.00000 -0.00078 -0.00037 -4.32680 X14 0.91091 0.00001 0.00000 0.00099 0.00068 0.91159 Y14 0.84458 0.00002 0.00000 -0.00177 -0.00116 0.84342 Z14 2.73549 0.00002 0.00000 -0.00080 -0.00100 2.73449 X15 2.69237 0.00001 0.00000 0.00210 0.00172 2.69409 Y15 -0.01785 -0.00001 0.00000 -0.00176 -0.00097 -0.01882 Z15 3.30950 -0.00002 0.00000 -0.00434 -0.00405 3.30545 X16 -0.47130 0.00000 0.00000 0.00326 0.00274 -0.46856 Y16 0.47124 0.00001 0.00000 -0.00399 -0.00299 0.46825 Z16 4.22914 0.00000 0.00000 0.00068 0.00039 4.22952 X17 1.23711 0.00001 0.00000 -0.00068 -0.00097 1.23614 Y17 3.68917 -0.00001 0.00000 -0.00121 -0.00071 3.68845 Z17 2.29171 0.00001 0.00000 0.00188 0.00096 2.29267 X18 -0.61300 0.00001 0.00000 -0.00157 -0.00182 -0.61483 Y18 4.56200 0.00000 0.00000 -0.00146 -0.00107 4.56092 Z18 1.99050 0.00000 0.00000 0.00654 0.00512 1.99562 X19 2.35228 -0.00001 0.00000 -0.00454 -0.00458 2.34770 Y19 4.01750 0.00001 0.00000 0.00124 0.00129 4.01879 Z19 0.58744 0.00000 0.00000 -0.00021 -0.00106 0.58637 X20 2.56714 0.00001 0.00000 0.00358 0.00295 2.57009 Y20 4.93928 0.00000 0.00000 -0.00342 -0.00230 4.93697 Z20 4.52737 0.00000 0.00000 0.00066 -0.00041 4.52696 X21 4.44183 0.00001 0.00000 0.00375 0.00309 4.44492 Y21 4.11942 0.00000 0.00000 -0.00440 -0.00318 4.11624 Z21 4.81576 0.00000 0.00000 -0.00313 -0.00370 4.81206 X22 2.80683 0.00001 0.00000 0.00395 0.00334 2.81017 Y22 6.96489 0.00000 0.00000 -0.00327 -0.00224 6.96264 Z22 4.19861 0.00000 0.00000 0.00179 0.00021 4.19882 X23 1.49059 0.00001 0.00000 0.00661 0.00574 1.49633 Y23 4.70023 0.00000 0.00000 -0.00422 -0.00264 4.69758 Z23 6.27735 0.00000 0.00000 0.00245 0.00129 6.27865 X24 6.75414 -0.00001 0.00000 -0.00071 -0.00080 6.75335 Y24 0.11569 0.00001 0.00000 0.00003 0.00031 0.11600 Z24 1.19573 -0.00001 0.00000 -0.00194 -0.00111 1.19462 X25 7.01097 0.00004 0.00000 -0.00306 -0.00298 7.00800 Y25 4.47019 -0.00004 0.00000 -0.00214 -0.00229 4.46790 Z25 -0.40961 -0.00001 0.00000 -0.00747 -0.00778 -0.41740 X26 5.73865 -0.00002 0.00000 0.00085 0.00050 5.73914 Y26 -3.80707 0.00000 0.00000 0.00404 0.00491 -3.80216 Z26 3.45166 0.00001 0.00000 0.00556 0.00731 3.45897 X27 8.44119 -0.00002 0.00000 -0.00030 -0.00020 8.44099 Y27 2.14761 0.00001 0.00000 0.00005 -0.00005 2.14756 Z27 -0.25850 0.00002 0.00000 -0.00129 -0.00076 -0.25927 X28 7.74285 0.00002 0.00000 -0.00007 -0.00023 7.74262 Y28 -2.60184 0.00001 0.00000 0.00153 0.00204 -2.59980 Z28 2.03179 0.00002 0.00000 0.00209 0.00380 2.03559 X29 11.10485 0.00001 0.00000 -0.00168 -0.00167 11.10318 Y29 2.20490 -0.00001 0.00000 0.00447 0.00458 2.20949 Z29 0.36990 0.00000 0.00000 0.00420 0.00509 0.37499 X30 10.33374 0.00000 0.00000 0.00068 0.00040 10.33414 Y30 -2.76462 -0.00002 0.00000 0.00295 0.00374 -2.76088 Z30 2.89650 0.00000 0.00000 0.00012 0.00224 2.89874 X31 8.40232 0.00000 0.00000 0.00724 0.00777 8.41009 Y31 1.04880 -0.00001 0.00000 -0.00423 -0.00511 1.04369 Z31 -3.17628 -0.00002 0.00000 0.00007 0.00089 -3.17539 X32 7.77518 -0.00001 0.00000 -0.00264 -0.00239 7.77278 Y32 -4.15913 -0.00002 0.00000 -0.00315 -0.00336 -4.16250 Z32 -0.67527 -0.00001 0.00000 0.00470 0.00683 -0.66843 Item Value Threshold Converged? 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 4 hours 51 minutes 18.0 seconds. File lengths (MBytes): RWF= 659 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 22:34:10 2018.