Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106318.inp -scrdir=/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 106319. 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 27-Mar-2014 ****************************************** %rwf=GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224026.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Mar 27 01:25:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4b_bbbb_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0 B3LYP_631g2_O pt_S0_NoSymm_input0426.dat, no previous checkpoint file, 05/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -7.72875 0.00503 0.07596 6 -5.42292 0.08836 0.64312 6 -5.81718 -0.35456 2.05604 6 -7.10778 0.37117 2.46091 6 -8.10031 0.31143 1.33017 1 -5.01819 -0.08049 2.74853 1 -7.51914 -0.13716 3.34513 1 -9.1529 0.49688 1.51769 1 -5.32086 1.17789 0.57851 8 -6.4481 -0.30378 -0.29347 8 -4.23629 -0.57325 0.32596 8 -5.94581 -1.76581 2.12683 1 -6.67403 -2.03365 1.54042 8 -6.71934 1.71036 2.79295 1 -7.51149 2.26991 2.77017 6 -8.73999 -0.08998 -1.04201 8 -8.42422 0.42185 -2.24424 8 -9.81254 -0.61924 -0.86136 6 -7.37288 1.39498 -2.41299 1 -7.28013 2.0418 -1.5366 1 -6.41475 0.91542 -2.609 1 -7.67431 1.99412 -3.27366 6 -2.68897 0.18221 -1.37043 6 -1.28659 -1.26376 0.01 6 -1.81008 -2.35944 -0.92829 6 -3.34722 -2.24109 -1.14211 6 -3.83749 -0.76606 -1.0395 1 -2.34036 -0.03965 -2.39015 1 -1.63339 -3.333 -0.45361 1 -3.51196 -2.58787 -2.16818 1 -4.67827 -0.59194 -1.70873 1 -1.69927 -1.41443 1.01467 8 -1.61757 0.03232 -0.44009 8 0.12887 -1.30708 0.21883 8 -1.17631 -2.28147 -2.19929 1 -0.32474 -2.75622 -2.11469 8 -4.06935 -3.08326 -0.27657 1 -4.37296 -2.53929 0.47644 6 -3.11084 1.65721 -1.32591 8 -2.25572 2.50097 -0.75091 8 -4.15846 2.02387 -1.81553 6 1.95549 0.22185 0.08388 6 3.72143 -1.40777 0.16147 6 3.33323 -1.61351 -1.31888 6 1.81306 -1.72434 -1.53262 6 0.99074 -0.65231 -0.72498 1 2.57032 0.79922 -0.61886 1 3.79198 -2.55268 -1.65592 1 1.65003 -1.56636 -2.60225 1 0.4052 -0.02912 -1.39653 1 3.77187 -2.36458 0.69248 8 2.778 -0.62821 0.88672 8 4.98552 -0.79253 0.14906 8 3.77297 -0.52189 -2.11728 1 4.67136 -0.30354 -1.81189 8 1.35953 -3.04062 -1.22798 1 0.96632 -2.97915 -0.3354 6 1.2294 1.23489 0.95967 8 1.71623 1.29429 2.20248 8 0.34606 1.95427 0.53861 6 1.10338 2.27034 3.07287 1 1.2271 3.27408 2.66037 1 0.03931 2.0537 3.18931 1 1.62567 2.17126 4.02356 6 7.31144 -0.75362 0.7986 6 6.77813 1.60833 0.77364 6 5.64893 1.46961 1.8321 6 5.58581 0.04227 2.39725 6 5.85329 -0.97581 1.28618 1 7.96347 -1.37524 1.42092 1 4.68773 1.71276 1.357 1 6.41676 -0.05236 3.10617 1 5.73533 -2.00071 1.65593 1 6.36988 1.50286 -0.23547 8 7.7641 0.57243 0.97684 8 7.40957 2.82918 0.84494 1 7.42368 3.0794 1.78715 8 5.91186 2.39231 2.88472 1 5.37533 2.10836 3.64319 8 4.41419 -0.16754 3.16091 1 3.64433 -0.1128 2.55992 6 7.4508 -1.31405 -0.62434 8 7.5045 -0.35896 -1.56797 8 7.4786 -2.50439 -0.84797 1 -1.48428 2.02269 -0.37126 6 7.6379 -0.83491 -2.92274 1 7.78976 0.05743 -3.5295 1 8.49016 -1.51239 -3.00615 1 6.72903 -1.35963 -3.23097 NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 01:25:14 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 estimate D2E/DX2 ! ! R2 R(1,10) 1.3682 estimate D2E/DX2 ! ! R3 R(1,16) 1.5105 estimate D2E/DX2 ! ! R4 R(2,3) 1.5323 estimate D2E/DX2 ! ! R5 R(2,9) 1.0962 estimate D2E/DX2 ! ! R6 R(2,10) 1.4429 estimate D2E/DX2 ! ! R7 R(2,11) 1.3951 estimate D2E/DX2 ! ! R8 R(3,4) 1.535 estimate D2E/DX2 ! ! R9 R(3,6) 1.0923 estimate D2E/DX2 ! ! R10 R(3,12) 1.4189 estimate D2E/DX2 ! ! R11 R(4,5) 1.5057 estimate D2E/DX2 ! ! R12 R(4,7) 1.0998 estimate D2E/DX2 ! ! R13 R(4,14) 1.4334 estimate D2E/DX2 ! ! R14 R(5,8) 1.0851 estimate D2E/DX2 ! ! R15 R(11,27) 1.4355 estimate D2E/DX2 ! ! R16 R(12,13) 0.9726 estimate D2E/DX2 ! ! R17 R(14,15) 0.9701 estimate D2E/DX2 ! ! R18 R(16,17) 1.3443 estimate D2E/DX2 ! ! R19 R(16,18) 1.2096 estimate D2E/DX2 ! ! R20 R(17,19) 1.4425 estimate D2E/DX2 ! ! R21 R(19,20) 1.0932 estimate D2E/DX2 ! ! R22 R(19,21) 1.0892 estimate D2E/DX2 ! ! R23 R(19,22) 1.0911 estimate D2E/DX2 ! ! R24 R(23,27) 1.5257 estimate D2E/DX2 ! ! R25 R(23,28) 1.1003 estimate D2E/DX2 ! ! R26 R(23,33) 1.4268 estimate D2E/DX2 ! ! R27 R(23,39) 1.5348 estimate D2E/DX2 ! ! R28 R(24,25) 1.5346 estimate D2E/DX2 ! ! R29 R(24,32) 1.0965 estimate D2E/DX2 ! ! R30 R(24,33) 1.4114 estimate D2E/DX2 ! ! R31 R(24,34) 1.4314 estimate D2E/DX2 ! ! R32 R(25,26) 1.5564 estimate D2E/DX2 ! ! R33 R(25,29) 1.0974 estimate D2E/DX2 ! ! R34 R(25,35) 1.4224 estimate D2E/DX2 ! ! R35 R(26,27) 1.5578 estimate D2E/DX2 ! ! R36 R(26,30) 1.0955 estimate D2E/DX2 ! ! R37 R(26,37) 1.4071 estimate D2E/DX2 ! ! R38 R(27,31) 1.0886 estimate D2E/DX2 ! ! R39 R(34,46) 1.4361 estimate D2E/DX2 ! ! R40 R(35,36) 0.9786 estimate D2E/DX2 ! ! R41 R(37,38) 0.9773 estimate D2E/DX2 ! ! R42 R(39,40) 1.3318 estimate D2E/DX2 ! ! R43 R(39,41) 1.2131 estimate D2E/DX2 ! ! R44 R(40,85) 0.9839 estimate D2E/DX2 ! ! R45 R(42,46) 1.5327 estimate D2E/DX2 ! ! R46 R(42,47) 1.0978 estimate D2E/DX2 ! ! R47 R(42,52) 1.4296 estimate D2E/DX2 ! ! R48 R(42,58) 1.5233 estimate D2E/DX2 ! ! R49 R(43,44) 1.5442 estimate D2E/DX2 ! ! R50 R(43,51) 1.0954 estimate D2E/DX2 ! ! R51 R(43,52) 1.4226 estimate D2E/DX2 ! ! R52 R(43,53) 1.4059 estimate D2E/DX2 ! ! R53 R(44,45) 1.5391 estimate D2E/DX2 ! ! R54 R(44,48) 1.0982 estimate D2E/DX2 ! ! R55 R(44,54) 1.4221 estimate D2E/DX2 ! ! R56 R(45,46) 1.5741 estimate D2E/DX2 ! ! R57 R(45,49) 1.0934 estimate D2E/DX2 ! ! R58 R(45,56) 1.4252 estimate D2E/DX2 ! ! R59 R(46,50) 1.0873 estimate D2E/DX2 ! ! R60 R(53,69) 1.4421 estimate D2E/DX2 ! ! R61 R(54,55) 0.9737 estimate D2E/DX2 ! ! R62 R(56,57) 0.9773 estimate D2E/DX2 ! ! R63 R(58,59) 1.3361 estimate D2E/DX2 ! ! R64 R(58,60) 1.2145 estimate D2E/DX2 ! ! R65 R(59,61) 1.4442 estimate D2E/DX2 ! ! R66 R(61,62) 1.0922 estimate D2E/DX2 ! ! R67 R(61,63) 1.0921 estimate D2E/DX2 ! ! R68 R(61,64) 1.0892 estimate D2E/DX2 ! ! R69 R(65,69) 1.5535 estimate D2E/DX2 ! ! R70 R(65,70) 1.0949 estimate D2E/DX2 ! ! R71 R(65,75) 1.4125 estimate D2E/DX2 ! ! R72 R(65,82) 1.5357 estimate D2E/DX2 ! ! R73 R(66,67) 1.5539 estimate D2E/DX2 ! ! R74 R(66,74) 1.0937 estimate D2E/DX2 ! ! R75 R(66,75) 1.4445 estimate D2E/DX2 ! ! R76 R(66,76) 1.3763 estimate D2E/DX2 ! ! R77 R(67,68) 1.5365 estimate D2E/DX2 ! ! R78 R(67,71) 1.0994 estimate D2E/DX2 ! ! R79 R(67,78) 1.4243 estimate D2E/DX2 ! ! R80 R(68,69) 1.5305 estimate D2E/DX2 ! ! R81 R(68,72) 1.0964 estimate D2E/DX2 ! ! R82 R(68,80) 1.4142 estimate D2E/DX2 ! ! R83 R(69,73) 1.0959 estimate D2E/DX2 ! ! R84 R(76,77) 0.975 estimate D2E/DX2 ! ! R85 R(78,79) 0.9715 estimate D2E/DX2 ! ! R86 R(80,81) 0.9782 estimate D2E/DX2 ! ! R87 R(82,83) 1.3437 estimate D2E/DX2 ! ! R88 R(82,84) 1.2115 estimate D2E/DX2 ! ! R89 R(83,86) 1.4421 estimate D2E/DX2 ! ! R90 R(86,87) 1.0897 estimate D2E/DX2 ! ! R91 R(86,88) 1.0919 estimate D2E/DX2 ! ! R92 R(86,89) 1.0938 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.2231 estimate D2E/DX2 ! ! A2 A(5,1,16) 121.3428 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.3688 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.4441 estimate D2E/DX2 ! ! A5 A(3,2,10) 109.704 estimate D2E/DX2 ! ! A6 A(3,2,11) 106.9413 estimate D2E/DX2 ! ! A7 A(9,2,10) 107.3378 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.2563 estimate D2E/DX2 ! ! A9 A(10,2,11) 109.1397 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.837 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.8961 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.9061 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.2189 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.3875 estimate D2E/DX2 ! ! A15 A(6,3,12) 106.514 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.7173 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9396 estimate D2E/DX2 ! ! A18 A(3,4,14) 105.9602 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.8091 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.9336 estimate D2E/DX2 ! ! A21 A(7,4,14) 110.3017 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.8569 estimate D2E/DX2 ! ! A23 A(1,5,8) 117.9412 estimate D2E/DX2 ! ! A24 A(4,5,8) 120.1885 estimate D2E/DX2 ! ! A25 A(1,10,2) 115.3685 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.0796 estimate D2E/DX2 ! ! A27 A(3,12,13) 108.1618 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.1897 estimate D2E/DX2 ! ! A29 A(1,16,17) 118.7337 estimate D2E/DX2 ! ! A30 A(1,16,18) 120.7052 estimate D2E/DX2 ! ! A31 A(17,16,18) 120.5608 estimate D2E/DX2 ! ! A32 A(16,17,19) 122.1874 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.5438 estimate D2E/DX2 ! ! A34 A(17,19,21) 111.4166 estimate D2E/DX2 ! ! A35 A(17,19,22) 105.1509 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.2775 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.324 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.0485 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.3128 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.01 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.5878 estimate D2E/DX2 ! ! A42 A(28,23,33) 110.194 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.9245 estimate D2E/DX2 ! ! A44 A(33,23,39) 106.7647 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.4947 estimate D2E/DX2 ! ! A46 A(25,24,33) 112.3763 estimate D2E/DX2 ! ! A47 A(25,24,34) 113.8854 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.2758 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.5519 estimate D2E/DX2 ! ! A50 A(33,24,34) 107.8309 estimate D2E/DX2 ! ! A51 A(24,25,26) 111.5061 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.3015 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.8067 estimate D2E/DX2 ! ! A54 A(26,25,29) 106.6121 estimate D2E/DX2 ! ! A55 A(26,25,35) 108.247 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.3084 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.9489 estimate D2E/DX2 ! ! A58 A(25,26,30) 104.661 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.1369 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.3063 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.3891 estimate D2E/DX2 ! ! A62 A(30,26,37) 108.029 estimate D2E/DX2 ! ! A63 A(11,27,23) 109.388 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.0975 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.4078 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.7129 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.4044 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.7344 estimate D2E/DX2 ! ! A69 A(23,33,24) 118.7175 estimate D2E/DX2 ! ! A70 A(24,34,46) 118.9326 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.4917 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.4727 estimate D2E/DX2 ! ! A73 A(23,39,40) 116.4162 estimate D2E/DX2 ! ! A74 A(23,39,41) 121.0736 estimate D2E/DX2 ! ! A75 A(40,39,41) 122.4952 estimate D2E/DX2 ! ! A76 A(39,40,85) 111.2262 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.3409 estimate D2E/DX2 ! ! A78 A(46,42,52) 108.6261 estimate D2E/DX2 ! ! A79 A(46,42,58) 112.4996 estimate D2E/DX2 ! ! A80 A(47,42,52) 110.4864 estimate D2E/DX2 ! ! A81 A(47,42,58) 106.5717 estimate D2E/DX2 ! ! A82 A(52,42,58) 110.292 estimate D2E/DX2 ! ! A83 A(44,43,51) 111.0945 estimate D2E/DX2 ! ! A84 A(44,43,52) 113.2677 estimate D2E/DX2 ! ! A85 A(44,43,53) 106.0146 estimate D2E/DX2 ! ! A86 A(51,43,52) 105.1915 estimate D2E/DX2 ! ! A87 A(51,43,53) 110.1882 estimate D2E/DX2 ! ! A88 A(52,43,53) 111.1601 estimate D2E/DX2 ! ! A89 A(43,44,45) 113.019 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.6461 estimate D2E/DX2 ! ! A91 A(43,44,54) 110.9898 estimate D2E/DX2 ! ! A92 A(45,44,48) 107.9617 estimate D2E/DX2 ! ! A93 A(45,44,54) 106.4224 estimate D2E/DX2 ! ! A94 A(48,44,54) 110.791 estimate D2E/DX2 ! ! A95 A(44,45,46) 113.3087 estimate D2E/DX2 ! ! A96 A(44,45,49) 105.8254 estimate D2E/DX2 ! ! A97 A(44,45,56) 110.5568 estimate D2E/DX2 ! ! A98 A(46,45,49) 109.0031 estimate D2E/DX2 ! ! A99 A(46,45,56) 110.6763 estimate D2E/DX2 ! ! A100 A(49,45,56) 107.1634 estimate D2E/DX2 ! ! A101 A(34,46,42) 106.9163 estimate D2E/DX2 ! ! A102 A(34,46,45) 109.8902 estimate D2E/DX2 ! ! A103 A(34,46,50) 110.1238 estimate D2E/DX2 ! ! A104 A(42,46,45) 109.2914 estimate D2E/DX2 ! ! A105 A(42,46,50) 109.7563 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.7804 estimate D2E/DX2 ! ! A107 A(42,52,43) 114.9039 estimate D2E/DX2 ! ! A108 A(43,53,69) 118.5851 estimate D2E/DX2 ! ! A109 A(44,54,55) 106.3411 estimate D2E/DX2 ! ! A110 A(45,56,57) 105.3777 estimate D2E/DX2 ! ! A111 A(42,58,59) 112.9971 estimate D2E/DX2 ! ! A112 A(42,58,60) 122.7693 estimate D2E/DX2 ! ! A113 A(59,58,60) 124.1358 estimate D2E/DX2 ! ! A114 A(58,59,61) 115.8508 estimate D2E/DX2 ! ! A115 A(59,61,62) 110.2056 estimate D2E/DX2 ! ! A116 A(59,61,63) 110.0979 estimate D2E/DX2 ! ! A117 A(59,61,64) 105.1332 estimate D2E/DX2 ! ! A118 A(62,61,63) 109.4463 estimate D2E/DX2 ! ! A119 A(62,61,64) 111.034 estimate D2E/DX2 ! ! A120 A(63,61,64) 110.8605 estimate D2E/DX2 ! ! A121 A(69,65,70) 107.4198 estimate D2E/DX2 ! ! A122 A(69,65,75) 113.2951 estimate D2E/DX2 ! ! A123 A(69,65,82) 108.8934 estimate D2E/DX2 ! ! A124 A(70,65,75) 105.6902 estimate D2E/DX2 ! ! A125 A(70,65,82) 105.392 estimate D2E/DX2 ! ! A126 A(75,65,82) 115.4968 estimate D2E/DX2 ! ! A127 A(67,66,74) 110.4038 estimate D2E/DX2 ! ! A128 A(67,66,75) 109.644 estimate D2E/DX2 ! ! A129 A(67,66,76) 112.1656 estimate D2E/DX2 ! ! A130 A(74,66,75) 108.3874 estimate D2E/DX2 ! ! A131 A(74,66,76) 107.734 estimate D2E/DX2 ! ! A132 A(75,66,76) 108.4019 estimate D2E/DX2 ! ! A133 A(66,67,68) 111.305 estimate D2E/DX2 ! ! A134 A(66,67,71) 108.7367 estimate D2E/DX2 ! ! A135 A(66,67,78) 108.146 estimate D2E/DX2 ! ! A136 A(68,67,71) 109.1767 estimate D2E/DX2 ! ! A137 A(68,67,78) 109.7291 estimate D2E/DX2 ! ! A138 A(71,67,78) 109.7243 estimate D2E/DX2 ! ! A139 A(67,68,69) 110.1052 estimate D2E/DX2 ! ! A140 A(67,68,72) 106.6718 estimate D2E/DX2 ! ! A141 A(67,68,80) 111.746 estimate D2E/DX2 ! ! A142 A(69,68,72) 106.2327 estimate D2E/DX2 ! ! A143 A(69,68,80) 115.9836 estimate D2E/DX2 ! ! A144 A(72,68,80) 105.4224 estimate D2E/DX2 ! ! A145 A(53,69,65) 107.4069 estimate D2E/DX2 ! ! A146 A(53,69,68) 112.5018 estimate D2E/DX2 ! ! A147 A(53,69,73) 108.6706 estimate D2E/DX2 ! ! A148 A(65,69,68) 107.2624 estimate D2E/DX2 ! ! A149 A(65,69,73) 109.9178 estimate D2E/DX2 ! ! A150 A(68,69,73) 110.9982 estimate D2E/DX2 ! ! A151 A(65,75,66) 115.8979 estimate D2E/DX2 ! ! A152 A(66,76,77) 106.5207 estimate D2E/DX2 ! ! A153 A(67,78,79) 106.6013 estimate D2E/DX2 ! ! A154 A(68,80,81) 108.1773 estimate D2E/DX2 ! ! A155 A(65,82,83) 113.2624 estimate D2E/DX2 ! ! A156 A(65,82,84) 122.1206 estimate D2E/DX2 ! ! A157 A(83,82,84) 124.5994 estimate D2E/DX2 ! ! A158 A(82,83,86) 115.3937 estimate D2E/DX2 ! ! A159 A(83,86,87) 105.4094 estimate D2E/DX2 ! ! A160 A(83,86,88) 110.4098 estimate D2E/DX2 ! ! A161 A(83,86,89) 110.2544 estimate D2E/DX2 ! ! A162 A(87,86,88) 110.9016 estimate D2E/DX2 ! ! A163 A(87,86,89) 110.5926 estimate D2E/DX2 ! ! A164 A(88,86,89) 109.2315 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 1.3517 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -177.3183 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 178.2431 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -0.4269 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -17.5336 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 165.3809 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 138.741 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -41.4439 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -44.0805 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 135.7346 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 55.8805 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -63.0922 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -179.9879 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -62.8538 estimate D2E/DX2 ! ! D15 D(10,2,3,6) 178.1734 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 61.2777 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 178.9069 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 59.9342 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -56.9615 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 48.0154 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -73.2243 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 164.8822 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 157.9428 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -79.5366 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 39.336 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 45.8747 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 165.5063 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -76.3355 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 164.6453 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -75.7231 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 42.435 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -77.3749 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 42.2567 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 160.4149 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -63.5808 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 58.5024 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 178.0701 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -16.9964 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 161.6443 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -135.4776 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 43.1632 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 100.9603 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -80.399 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 161.6991 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 41.5648 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -81.7249 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 106.0579 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -135.6648 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -15.6297 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -19.4197 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 160.7648 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -32.0251 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 90.3945 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -150.4154 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 175.1929 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 59.1951 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -63.1174 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 54.0869 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -61.9109 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 175.7765 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -65.5453 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 178.4569 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 56.1444 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 39.0648 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -80.9278 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 162.1179 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 137.7992 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -43.5741 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -102.7134 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 75.9133 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 15.7344 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -165.6389 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 65.9302 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -51.0692 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -173.4223 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -55.701 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -172.7004 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 64.9465 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -178.6893 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 64.3113 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -58.0417 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 19.8611 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -101.8948 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 146.1885 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 85.1645 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -156.0083 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -40.2716 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 30.174 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 147.2691 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -95.8716 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 148.1936 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -94.7113 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 22.148 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -91.9613 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 25.1337 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 141.9931 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 83.3268 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -154.1105 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -37.2567 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -93.2335 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 24.8283 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 146.9443 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 151.8846 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -90.0536 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 32.0624 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 33.2193 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 151.2811 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -86.6029 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 98.4703 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -27.8792 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -146.7104 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 130.283 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -111.2107 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 11.0921 estimate D2E/DX2 ! ! D115 D(23,39,40,85) -4.1982 estimate D2E/DX2 ! ! D116 D(41,39,40,85) 177.1964 estimate D2E/DX2 ! ! D117 D(47,42,46,34) -175.2722 estimate D2E/DX2 ! ! D118 D(47,42,46,45) 65.8322 estimate D2E/DX2 ! ! D119 D(47,42,46,50) -55.844 estimate D2E/DX2 ! ! D120 D(52,42,46,34) 64.6729 estimate D2E/DX2 ! ! D121 D(52,42,46,45) -54.2226 estimate D2E/DX2 ! ! D122 D(52,42,46,50) -175.8988 estimate D2E/DX2 ! ! D123 D(58,42,46,34) -57.7205 estimate D2E/DX2 ! ! D124 D(58,42,46,45) -176.6161 estimate D2E/DX2 ! ! D125 D(58,42,46,50) 61.7077 estimate D2E/DX2 ! ! D126 D(46,42,52,43) 69.6681 estimate D2E/DX2 ! ! D127 D(47,42,52,43) -49.0438 estimate D2E/DX2 ! ! D128 D(58,42,52,43) -166.6093 estimate D2E/DX2 ! ! D129 D(46,42,58,59) 134.5004 estimate D2E/DX2 ! ! D130 D(46,42,58,60) -48.9602 estimate D2E/DX2 ! ! D131 D(47,42,58,59) -106.9047 estimate D2E/DX2 ! ! D132 D(47,42,58,60) 69.6346 estimate D2E/DX2 ! ! D133 D(52,42,58,59) 13.0518 estimate D2E/DX2 ! ! D134 D(52,42,58,60) -170.4088 estimate D2E/DX2 ! ! D135 D(51,43,44,45) 83.9279 estimate D2E/DX2 ! ! D136 D(51,43,44,48) -35.1998 estimate D2E/DX2 ! ! D137 D(51,43,44,54) -156.5994 estimate D2E/DX2 ! ! D138 D(52,43,44,45) -34.211 estimate D2E/DX2 ! ! D139 D(52,43,44,48) -153.3386 estimate D2E/DX2 ! ! D140 D(52,43,44,54) 85.2618 estimate D2E/DX2 ! ! D141 D(53,43,44,45) -156.3663 estimate D2E/DX2 ! ! D142 D(53,43,44,48) 84.5061 estimate D2E/DX2 ! ! D143 D(53,43,44,54) -36.8935 estimate D2E/DX2 ! ! D144 D(44,43,52,42) -22.4405 estimate D2E/DX2 ! ! D145 D(51,43,52,42) -143.9552 estimate D2E/DX2 ! ! D146 D(53,43,52,42) 96.7989 estimate D2E/DX2 ! ! D147 D(44,43,53,69) -153.9474 estimate D2E/DX2 ! ! D148 D(51,43,53,69) -33.6503 estimate D2E/DX2 ! ! D149 D(52,43,53,69) 82.5627 estimate D2E/DX2 ! ! D150 D(43,44,45,46) 44.1965 estimate D2E/DX2 ! ! D151 D(43,44,45,49) 163.5797 estimate D2E/DX2 ! ! D152 D(43,44,45,56) -80.7062 estimate D2E/DX2 ! ! D153 D(48,44,45,46) 163.1416 estimate D2E/DX2 ! ! D154 D(48,44,45,49) -77.4753 estimate D2E/DX2 ! ! D155 D(48,44,45,56) 38.2388 estimate D2E/DX2 ! ! D156 D(54,44,45,46) -77.8744 estimate D2E/DX2 ! ! D157 D(54,44,45,49) 41.5088 estimate D2E/DX2 ! ! D158 D(54,44,45,56) 157.2229 estimate D2E/DX2 ! ! D159 D(43,44,54,55) 42.2383 estimate D2E/DX2 ! ! D160 D(45,44,54,55) 165.5861 estimate D2E/DX2 ! ! D161 D(48,44,54,55) -77.2975 estimate D2E/DX2 ! ! D162 D(44,45,46,34) -117.5704 estimate D2E/DX2 ! ! D163 D(44,45,46,42) -0.5388 estimate D2E/DX2 ! ! D164 D(44,45,46,50) 120.517 estimate D2E/DX2 ! ! D165 D(49,45,46,34) 124.8852 estimate D2E/DX2 ! ! D166 D(49,45,46,42) -118.0832 estimate D2E/DX2 ! ! D167 D(49,45,46,50) 2.9726 estimate D2E/DX2 ! ! D168 D(56,45,46,34) 7.2679 estimate D2E/DX2 ! ! D169 D(56,45,46,42) 124.2994 estimate D2E/DX2 ! ! D170 D(56,45,46,50) -114.6448 estimate D2E/DX2 ! ! D171 D(44,45,56,57) 101.0416 estimate D2E/DX2 ! ! D172 D(46,45,56,57) -25.3439 estimate D2E/DX2 ! ! D173 D(49,45,56,57) -144.0826 estimate D2E/DX2 ! ! D174 D(43,53,69,65) 156.1207 estimate D2E/DX2 ! ! D175 D(43,53,69,68) -86.0726 estimate D2E/DX2 ! ! D176 D(43,53,69,73) 37.2528 estimate D2E/DX2 ! ! D177 D(42,58,59,61) 177.8718 estimate D2E/DX2 ! ! D178 D(60,58,59,61) 1.3874 estimate D2E/DX2 ! ! D179 D(58,59,61,62) -60.1952 estimate D2E/DX2 ! ! D180 D(58,59,61,63) 60.6303 estimate D2E/DX2 ! ! D181 D(58,59,61,64) -179.9132 estimate D2E/DX2 ! ! D182 D(70,65,69,53) -150.081 estimate D2E/DX2 ! ! D183 D(70,65,69,68) 88.7596 estimate D2E/DX2 ! ! D184 D(70,65,69,73) -32.0184 estimate D2E/DX2 ! ! D185 D(75,65,69,53) 93.5797 estimate D2E/DX2 ! ! D186 D(75,65,69,68) -27.5798 estimate D2E/DX2 ! ! D187 D(75,65,69,73) -148.3578 estimate D2E/DX2 ! ! D188 D(82,65,69,53) -36.4149 estimate D2E/DX2 ! ! D189 D(82,65,69,68) -157.5744 estimate D2E/DX2 ! ! D190 D(82,65,69,73) 81.6476 estimate D2E/DX2 ! ! D191 D(69,65,75,66) -36.2049 estimate D2E/DX2 ! ! D192 D(70,65,75,66) -153.56 estimate D2E/DX2 ! ! D193 D(82,65,75,66) 90.374 estimate D2E/DX2 ! ! D194 D(69,65,82,83) 105.4594 estimate D2E/DX2 ! ! D195 D(69,65,82,84) -73.0786 estimate D2E/DX2 ! ! D196 D(70,65,82,83) -139.5538 estimate D2E/DX2 ! ! D197 D(70,65,82,84) 41.9082 estimate D2E/DX2 ! ! D198 D(75,65,82,83) -23.3189 estimate D2E/DX2 ! ! D199 D(75,65,82,84) 158.1431 estimate D2E/DX2 ! ! D200 D(74,66,67,68) 97.0915 estimate D2E/DX2 ! ! D201 D(74,66,67,71) -23.2125 estimate D2E/DX2 ! ! D202 D(74,66,67,78) -142.3037 estimate D2E/DX2 ! ! D203 D(75,66,67,68) -22.2576 estimate D2E/DX2 ! ! D204 D(75,66,67,71) -142.5617 estimate D2E/DX2 ! ! D205 D(75,66,67,78) 98.3471 estimate D2E/DX2 ! ! D206 D(76,66,67,68) -142.7455 estimate D2E/DX2 ! ! D207 D(76,66,67,71) 96.9504 estimate D2E/DX2 ! ! D208 D(76,66,67,78) -22.1408 estimate D2E/DX2 ! ! D209 D(67,66,75,65) 63.5354 estimate D2E/DX2 ! ! D210 D(74,66,75,65) -57.0451 estimate D2E/DX2 ! ! D211 D(76,66,75,65) -173.7167 estimate D2E/DX2 ! ! D212 D(67,66,76,77) 34.4529 estimate D2E/DX2 ! ! D213 D(74,66,76,77) 156.1561 estimate D2E/DX2 ! ! D214 D(75,66,76,77) -86.752 estimate D2E/DX2 ! ! D215 D(66,67,68,69) -38.2579 estimate D2E/DX2 ! ! D216 D(66,67,68,72) 76.5997 estimate D2E/DX2 ! ! D217 D(66,67,68,80) -168.6713 estimate D2E/DX2 ! ! D218 D(71,67,68,69) 81.7863 estimate D2E/DX2 ! ! D219 D(71,67,68,72) -163.3561 estimate D2E/DX2 ! ! D220 D(71,67,68,80) -48.6272 estimate D2E/DX2 ! ! D221 D(78,67,68,69) -157.9269 estimate D2E/DX2 ! ! D222 D(78,67,68,72) -43.0693 estimate D2E/DX2 ! ! D223 D(78,67,68,80) 71.6597 estimate D2E/DX2 ! ! D224 D(66,67,78,79) -162.8677 estimate D2E/DX2 ! ! D225 D(68,67,78,79) -41.285 estimate D2E/DX2 ! ! D226 D(71,67,78,79) 78.6684 estimate D2E/DX2 ! ! D227 D(67,68,69,53) -53.5916 estimate D2E/DX2 ! ! D228 D(67,68,69,65) 64.3005 estimate D2E/DX2 ! ! D229 D(67,68,69,73) -175.6075 estimate D2E/DX2 ! ! D230 D(72,68,69,53) -168.7273 estimate D2E/DX2 ! ! D231 D(72,68,69,65) -50.8352 estimate D2E/DX2 ! ! D232 D(72,68,69,73) 69.2568 estimate D2E/DX2 ! ! D233 D(80,68,69,53) 74.5279 estimate D2E/DX2 ! ! D234 D(80,68,69,65) -167.58 estimate D2E/DX2 ! ! D235 D(80,68,69,73) -47.488 estimate D2E/DX2 ! ! D236 D(67,68,80,81) 65.8377 estimate D2E/DX2 ! ! D237 D(69,68,80,81) -61.4703 estimate D2E/DX2 ! ! D238 D(72,68,80,81) -178.6665 estimate D2E/DX2 ! ! D239 D(65,82,83,86) 179.8946 estimate D2E/DX2 ! ! D240 D(84,82,83,86) -1.6096 estimate D2E/DX2 ! ! D241 D(82,83,86,87) -173.1509 estimate D2E/DX2 ! ! D242 D(82,83,86,88) -53.322 estimate D2E/DX2 ! ! D243 D(82,83,86,89) 67.4697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 01:25:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728753 0.005026 0.075964 2 6 0 -5.422921 0.088357 0.643116 3 6 0 -5.817184 -0.354562 2.056037 4 6 0 -7.107785 0.371173 2.460907 5 6 0 -8.100307 0.311430 1.330173 6 1 0 -5.018190 -0.080494 2.748526 7 1 0 -7.519136 -0.137161 3.345128 8 1 0 -9.152903 0.496883 1.517692 9 1 0 -5.320861 1.177893 0.578509 10 8 0 -6.448102 -0.303775 -0.293472 11 8 0 -4.236294 -0.573249 0.325955 12 8 0 -5.945812 -1.765811 2.126834 13 1 0 -6.674033 -2.033648 1.540423 14 8 0 -6.719340 1.710358 2.792952 15 1 0 -7.511489 2.269912 2.770167 16 6 0 -8.739988 -0.089979 -1.042005 17 8 0 -8.424218 0.421848 -2.244243 18 8 0 -9.812537 -0.619235 -0.861355 19 6 0 -7.372876 1.394983 -2.412993 20 1 0 -7.280128 2.041798 -1.536602 21 1 0 -6.414746 0.915419 -2.609004 22 1 0 -7.674305 1.994116 -3.273657 23 6 0 -2.688968 0.182209 -1.370430 24 6 0 -1.286592 -1.263757 0.010001 25 6 0 -1.810082 -2.359442 -0.928288 26 6 0 -3.347222 -2.241086 -1.142113 27 6 0 -3.837491 -0.766060 -1.039503 28 1 0 -2.340358 -0.039654 -2.390151 29 1 0 -1.633386 -3.333004 -0.453614 30 1 0 -3.511956 -2.587867 -2.168182 31 1 0 -4.678274 -0.591937 -1.708732 32 1 0 -1.699266 -1.414427 1.014669 33 8 0 -1.617570 0.032320 -0.440088 34 8 0 0.128869 -1.307080 0.218825 35 8 0 -1.176312 -2.281466 -2.199288 36 1 0 -0.324741 -2.756219 -2.114688 37 8 0 -4.069350 -3.083264 -0.276568 38 1 0 -4.372961 -2.539293 0.476441 39 6 0 -3.110841 1.657208 -1.325911 40 8 0 -2.255718 2.500973 -0.750905 41 8 0 -4.158459 2.023874 -1.815534 42 6 0 1.955486 0.221849 0.083875 43 6 0 3.721430 -1.407769 0.161470 44 6 0 3.333227 -1.613507 -1.318875 45 6 0 1.813060 -1.724338 -1.532623 46 6 0 0.990736 -0.652312 -0.724982 47 1 0 2.570324 0.799219 -0.618856 48 1 0 3.791984 -2.552676 -1.655918 49 1 0 1.650032 -1.566356 -2.602245 50 1 0 0.405202 -0.029115 -1.396530 51 1 0 3.771872 -2.364581 0.692476 52 8 0 2.777997 -0.628210 0.886723 53 8 0 4.985515 -0.792529 0.149061 54 8 0 3.772973 -0.521888 -2.117277 55 1 0 4.671356 -0.303542 -1.811888 56 8 0 1.359526 -3.040619 -1.227978 57 1 0 0.966322 -2.979151 -0.335401 58 6 0 1.229403 1.234888 0.959665 59 8 0 1.716226 1.294289 2.202475 60 8 0 0.346060 1.954268 0.538607 61 6 0 1.103383 2.270344 3.072875 62 1 0 1.227104 3.274078 2.660369 63 1 0 0.039306 2.053704 3.189308 64 1 0 1.625672 2.171259 4.023559 65 6 0 7.311445 -0.753624 0.798597 66 6 0 6.778127 1.608326 0.773638 67 6 0 5.648934 1.469610 1.832097 68 6 0 5.585808 0.042267 2.397245 69 6 0 5.853288 -0.975808 1.286177 70 1 0 7.963468 -1.375244 1.420917 71 1 0 4.687733 1.712757 1.356997 72 1 0 6.416755 -0.052363 3.106175 73 1 0 5.735334 -2.000713 1.655932 74 1 0 6.369884 1.502864 -0.235473 75 8 0 7.764098 0.572432 0.976839 76 8 0 7.409571 2.829177 0.844944 77 1 0 7.423680 3.079400 1.787152 78 8 0 5.911861 2.392309 2.884722 79 1 0 5.375331 2.108364 3.643191 80 8 0 4.414192 -0.167541 3.160906 81 1 0 3.644327 -0.112797 2.559915 82 6 0 7.450805 -1.314051 -0.624337 83 8 0 7.504495 -0.358959 -1.567968 84 8 0 7.478596 -2.504392 -0.847974 85 1 0 -1.484280 2.022694 -0.371260 86 6 0 7.637903 -0.834910 -2.922739 87 1 0 7.789764 0.057425 -3.529500 88 1 0 8.490158 -1.512386 -3.006146 89 1 0 6.729030 -1.359633 -3.230973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386837 0.0225759 0.0213779 Leave Link 202 at Thu Mar 27 01:25:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7787.5833065279 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 01:25:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 01:25:17 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 01:25:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86037475621 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Mar 27 01:25:21 2014, MaxMem= 1048576000 cpu: 29.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.96921885566 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.96921885566 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 1.32D+00 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.84D-03 MaxDP=2.14D-01 OVMax= 2.49D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.42D-03 CP: 9.94D-01 E= -2856.23149219937 Delta-E= -0.262273343713 Rises=F Damp=T DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.23149219937 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 1.32D+00 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: 0.214D+00 0.786D+00 Coeff-En: 0.352D+00 0.648D+00 Coeff: 0.230D+00 0.770D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.66D-04 MaxDP=6.55D-02 DE=-2.62D-01 OVMax= 1.81D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.68D-04 CP: 9.88D-01 7.22D-01 E= -2856.84533190871 Delta-E= -0.613839709340 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.84533190871 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 2.03D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.623D-01 0.455D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.545D-01 0.398D+00 0.548D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=6.46D-02 DE=-6.14D-01 OVMax= 1.09D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.25D-04 CP: 9.92D-01 8.23D-01 3.86D-01 E= -2856.93213176322 Delta-E= -0.086799854515 Rises=F Damp=F DIIS: error= 7.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93213176322 IErMin= 4 ErrMin= 7.96D-03 ErrMax= 7.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.96D-02 Coeff-Com: 0.100D-01 0.123D+00 0.365D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.263D+00 0.737D+00 Coeff: 0.922D-02 0.113D+00 0.357D+00 0.521D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=2.98D-02 DE=-8.68D-02 OVMax= 3.82D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 9.92D-01 7.85D-01 5.49D-01 4.88D-01 E= -2856.96524522451 Delta-E= -0.033113461284 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96524522451 IErMin= 5 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 4.66D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.188D-02 0.207D-01 0.149D+00 0.303D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.410D-02 0.996D+00 Coeff: 0.185D-02 0.203D-01 0.146D+00 0.297D+00 0.535D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=7.16D-03 DE=-3.31D-02 OVMax= 8.82D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.24D-05 CP: 9.91D-01 7.88D-01 5.58D-01 5.69D-01 5.00D-01 E= -2856.96749948746 Delta-E= -0.002254262954 Rises=F Damp=F DIIS: error= 5.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96749948746 IErMin= 6 ErrMin= 5.82D-04 ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 2.99D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03 Coeff-Com: 0.264D-03 0.364D-03 0.490D-01 0.118D+00 0.298D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D-03 0.361D-03 0.487D-01 0.117D+00 0.296D+00 0.538D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=2.63D-03 DE=-2.25D-03 OVMax= 3.26D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 9.91D-01 7.88D-01 5.58D-01 5.71D-01 5.59D-01 CP: 5.69D-01 E= -2856.96764281807 Delta-E= -0.000143330602 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96764281807 IErMin= 7 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.233D-04-0.174D-02 0.186D-01 0.486D-01 0.149D+00 0.358D+00 Coeff-Com: 0.428D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.114D+00 Coeff-En: 0.886D+00 Coeff: 0.232D-04-0.174D-02 0.186D-01 0.485D-01 0.148D+00 0.358D+00 Coeff: 0.429D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=1.11D-03 DE=-1.43D-04 OVMax= 1.45D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 3.55D-06 CP: 9.91D-01 7.88D-01 5.57D-01 5.73D-01 5.66D-01 CP: 6.13D-01 4.88D-01 E= -2856.96767456494 Delta-E= -0.000031746877 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96767456494 IErMin= 8 ErrMin= 5.55D-05 ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 4.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-04-0.102D-02 0.496D-02 0.131D-01 0.500D-01 0.136D+00 Coeff-Com: 0.230D+00 0.567D+00 Coeff: 0.413D-04-0.102D-02 0.496D-02 0.131D-01 0.500D-01 0.136D+00 Coeff: 0.230D+00 0.567D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.01D-04 DE=-3.17D-05 OVMax= 2.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.96773690142 Delta-E= -0.000062336481 Rises=F Damp=F DIIS: error= 7.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96773690142 IErMin= 1 ErrMin= 7.64D-05 ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.01D-04 DE=-6.23D-05 OVMax= 2.63D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.96774343312 Delta-E= -0.000006531700 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96774343312 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00 0.892D+00 Coeff: 0.108D+00 0.892D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.46D-04 DE=-6.53D-06 OVMax= 3.75D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.01D+00 E= -2856.96774236396 Delta-E= 0.000001069160 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96774343312 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 6.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.638D+00 0.367D+00 Coeff: -0.438D-02 0.638D+00 0.367D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.81D-04 DE= 1.07D-06 OVMax= 2.62D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.58D-07 CP: 1.00D+00 1.01D+00 3.79D-01 E= -2856.96774396004 Delta-E= -0.000001596078 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96774396004 IErMin= 4 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 6.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.361D+00 0.218D+00 0.426D+00 Coeff: -0.507D-02 0.361D+00 0.218D+00 0.426D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.70D-05 DE=-1.60D-06 OVMax= 2.42D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.01D+00 3.90D-01 5.77D-01 E= -2856.96774398037 Delta-E= -0.000000020333 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96774398037 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.143D+00 0.876D-01 0.225D+00 0.546D+00 Coeff: -0.228D-02 0.143D+00 0.876D-01 0.225D+00 0.546D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=4.52D-06 DE=-2.03D-08 OVMax= 6.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.01D+00 3.88D-01 5.82D-01 7.98D-01 E= -2856.96774398084 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96774398084 IErMin= 6 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.271D-01 0.167D-01 0.598D-01 0.287D+00 0.610D+00 Coeff: -0.515D-03 0.271D-01 0.167D-01 0.598D-01 0.287D+00 0.610D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=2.02D-06 DE=-4.71D-10 OVMax= 3.23D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.01D+00 3.88D-01 5.91D-01 8.38D-01 CP: 7.52D-01 E= -2856.96774398108 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96774398108 IErMin= 7 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04-0.592D-03-0.295D-03 0.994D-02 0.116D+00 0.398D+00 Coeff-Com: 0.477D+00 Coeff: -0.527D-04-0.592D-03-0.295D-03 0.994D-02 0.116D+00 0.398D+00 Coeff: 0.477D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=1.12D-06 DE=-2.36D-10 OVMax= 1.37D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.66D-09 CP: 1.00D+00 1.01D+00 3.88D-01 5.92D-01 8.45D-01 CP: 7.98D-01 5.93D-01 E= -2856.96774398096 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96774398108 IErMin= 8 ErrMin= 6.63D-08 ErrMax= 6.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.325D-02-0.196D-02-0.451D-03 0.391D-01 0.172D+00 Coeff-Com: 0.282D+00 0.512D+00 Coeff: 0.223D-04-0.325D-02-0.196D-02-0.451D-03 0.391D-01 0.172D+00 Coeff: 0.282D+00 0.512D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=2.70D-07 DE= 1.24D-10 OVMax= 2.45D-07 SCF Done: E(RB3LYP) = -2856.96774398 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0086 KE= 2.832483583214D+03 PE=-2.226600307793D+04 EE= 8.788968444210D+03 Leave Link 502 at Thu Mar 27 01:29:20 2014, MaxMem= 1048576000 cpu: 1903.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23126 -19.21443 -19.21179 -19.20202 -19.20169 Alpha occ. eigenvalues -- -19.19712 -19.19663 -19.19551 -19.19497 -19.19300 Alpha occ. eigenvalues -- -19.18628 -19.17548 -19.17493 -19.17386 -19.16924 Alpha occ. eigenvalues -- -19.16869 -19.16265 -19.15931 -19.15763 -19.15415 Alpha occ. eigenvalues -- -19.15126 -19.14546 -19.14469 -19.14248 -10.35387 Alpha occ. eigenvalues -- -10.33071 -10.33026 -10.32951 -10.32429 -10.31810 Alpha occ. eigenvalues -- -10.31487 -10.29127 -10.28485 -10.28355 -10.27709 Alpha occ. eigenvalues -- -10.27550 -10.27539 -10.27221 -10.27132 -10.26925 Alpha occ. eigenvalues -- -10.26814 -10.26677 -10.26552 -10.26126 -10.25630 Alpha occ. eigenvalues -- -10.25394 -10.25350 -10.25289 -10.25150 -10.24379 Alpha occ. eigenvalues -- -10.21316 -1.14278 -1.12650 -1.12198 -1.11766 Alpha occ. eigenvalues -- -1.11444 -1.10274 -1.10080 -1.07932 -1.07011 Alpha occ. eigenvalues -- -1.06254 -1.05853 -1.05125 -1.04974 -1.04641 Alpha occ. eigenvalues -- -1.04436 -1.03805 -1.03673 -1.03382 -1.03057 Alpha occ. eigenvalues -- -1.02695 -1.02435 -1.02416 -1.01875 -1.01218 Alpha occ. eigenvalues -- -0.83254 -0.82303 -0.81700 -0.81599 -0.79040 Alpha occ. eigenvalues -- -0.78171 -0.77939 -0.77754 -0.75371 -0.74070 Alpha occ. eigenvalues -- -0.73162 -0.70634 -0.69980 -0.69808 -0.68299 Alpha occ. eigenvalues -- -0.67804 -0.66895 -0.65867 -0.64920 -0.62398 Alpha occ. eigenvalues -- -0.61504 -0.61208 -0.61009 -0.60038 -0.58629 Alpha occ. eigenvalues -- -0.58303 -0.58058 -0.57751 -0.57182 -0.56761 Alpha occ. eigenvalues -- -0.56195 -0.55651 -0.55313 -0.55018 -0.54775 Alpha occ. eigenvalues -- -0.54329 -0.53818 -0.53212 -0.52912 -0.52400 Alpha occ. eigenvalues -- -0.52238 -0.52039 -0.51453 -0.51032 -0.50730 Alpha occ. eigenvalues -- -0.50336 -0.50239 -0.50089 -0.49558 -0.49140 Alpha occ. eigenvalues -- -0.49111 -0.48777 -0.48464 -0.48065 -0.47713 Alpha occ. eigenvalues -- -0.47424 -0.47158 -0.46542 -0.45991 -0.45608 Alpha occ. eigenvalues -- -0.45204 -0.45095 -0.44782 -0.44462 -0.43936 Alpha occ. eigenvalues -- -0.43592 -0.43390 -0.43121 -0.43044 -0.42612 Alpha occ. eigenvalues -- -0.42277 -0.42212 -0.41850 -0.41672 -0.41482 Alpha occ. eigenvalues -- -0.41157 -0.39970 -0.39515 -0.39339 -0.39033 Alpha occ. eigenvalues -- -0.38876 -0.38637 -0.38356 -0.37884 -0.37676 Alpha occ. eigenvalues -- -0.37356 -0.37250 -0.37081 -0.36542 -0.36331 Alpha occ. eigenvalues -- -0.35910 -0.35508 -0.35351 -0.34971 -0.34150 Alpha occ. eigenvalues -- -0.34103 -0.33839 -0.33619 -0.33285 -0.32975 Alpha occ. eigenvalues -- -0.32368 -0.31871 -0.31786 -0.31491 -0.31236 Alpha occ. eigenvalues -- -0.30528 -0.30339 -0.30271 -0.30141 -0.29967 Alpha occ. eigenvalues -- -0.29947 -0.29523 -0.29289 -0.29044 -0.28934 Alpha occ. eigenvalues -- -0.27890 -0.27792 -0.27256 -0.26216 -0.25960 Alpha occ. eigenvalues -- -0.25918 Alpha virt. eigenvalues -- -0.04955 -0.02587 -0.00600 -0.00225 0.02884 Alpha virt. eigenvalues -- 0.03124 0.04143 0.05649 0.05863 0.06509 Alpha virt. eigenvalues -- 0.06601 0.07146 0.07435 0.07895 0.08426 Alpha virt. eigenvalues -- 0.08600 0.08780 0.08989 0.09513 0.10027 Alpha virt. eigenvalues -- 0.10770 0.10851 0.10997 0.11385 0.11905 Alpha virt. eigenvalues -- 0.12140 0.12563 0.12699 0.12889 0.13028 Alpha virt. eigenvalues -- 0.13156 0.13564 0.13712 0.13882 0.14016 Alpha virt. eigenvalues -- 0.14364 0.14441 0.14580 0.14705 0.14759 Alpha virt. eigenvalues -- 0.15052 0.15234 0.15279 0.15598 0.15803 Alpha virt. eigenvalues -- 0.16073 0.16392 0.16572 0.16892 0.17174 Alpha virt. eigenvalues -- 0.17495 0.17792 0.18066 0.18361 0.18897 Alpha virt. eigenvalues -- 0.18972 0.19316 0.19536 0.19700 0.20060 Alpha virt. eigenvalues -- 0.20463 0.20798 0.21463 0.21605 0.22023 Alpha virt. eigenvalues -- 0.22459 0.23149 0.23511 0.23740 0.24058 Alpha virt. eigenvalues -- 0.24548 0.24824 0.25259 0.26121 0.26231 Alpha virt. eigenvalues -- 0.27005 0.27895 0.28389 0.29013 0.30077 Alpha virt. eigenvalues -- 0.30405 0.30938 0.31256 0.31426 0.31758 Alpha virt. eigenvalues -- 0.32569 0.32984 0.33108 0.34355 0.35256 Alpha virt. eigenvalues -- 0.35949 0.36780 0.38330 0.38648 0.39164 Alpha virt. eigenvalues -- 0.40843 0.41456 0.46968 0.48218 0.48280 Alpha virt. eigenvalues -- 0.48518 0.48671 0.49261 0.49509 0.50181 Alpha virt. eigenvalues -- 0.50328 0.50613 0.51375 0.51699 0.51953 Alpha virt. eigenvalues -- 0.52202 0.52765 0.52934 0.53248 0.53593 Alpha virt. eigenvalues -- 0.54205 0.54543 0.55000 0.55322 0.55589 Alpha virt. eigenvalues -- 0.55895 0.56037 0.56238 0.56708 0.56893 Alpha virt. eigenvalues -- 0.57343 0.57848 0.57987 0.58146 0.58679 Alpha virt. eigenvalues -- 0.59014 0.59382 0.59484 0.59586 0.59964 Alpha virt. eigenvalues -- 0.60386 0.61215 0.61432 0.61704 0.61973 Alpha virt. eigenvalues -- 0.62144 0.62216 0.62886 0.63348 0.64480 Alpha virt. eigenvalues -- 0.64747 0.64898 0.65907 0.66119 0.66719 Alpha virt. eigenvalues -- 0.66985 0.67653 0.67809 0.68092 0.68825 Alpha virt. eigenvalues -- 0.69136 0.69812 0.70554 0.70784 0.70941 Alpha virt. eigenvalues -- 0.71176 0.71449 0.71985 0.72651 0.72971 Alpha virt. eigenvalues -- 0.73236 0.74104 0.74527 0.75114 0.75341 Alpha virt. eigenvalues -- 0.75913 0.76402 0.76957 0.77710 0.78077 Alpha virt. eigenvalues -- 0.78183 0.78600 0.78709 0.79102 0.79844 Alpha virt. eigenvalues -- 0.80159 0.80805 0.81080 0.81197 0.81723 Alpha virt. eigenvalues -- 0.81952 0.82172 0.82755 0.82818 0.83459 Alpha virt. eigenvalues -- 0.83749 0.84094 0.84362 0.84527 0.84743 Alpha virt. eigenvalues -- 0.85048 0.85571 0.86226 0.86589 0.86742 Alpha virt. eigenvalues -- 0.86971 0.87377 0.87516 0.87742 0.88015 Alpha virt. eigenvalues -- 0.88370 0.88746 0.89083 0.89278 0.89493 Alpha virt. eigenvalues -- 0.89843 0.90236 0.90479 0.90925 0.91294 Alpha virt. eigenvalues -- 0.91802 0.92155 0.92852 0.92978 0.93738 Alpha virt. eigenvalues -- 0.94077 0.94665 0.94884 0.95183 0.95762 Alpha virt. eigenvalues -- 0.95868 0.96549 0.96913 0.97167 0.97379 Alpha virt. eigenvalues -- 0.98004 0.98572 0.99217 0.99337 0.99609 Alpha virt. eigenvalues -- 1.01142 1.01333 1.01708 1.02295 1.02319 Alpha virt. eigenvalues -- 1.02712 1.03282 1.03966 1.04224 1.05008 Alpha virt. eigenvalues -- 1.05150 1.05357 1.06056 1.06375 1.07271 Alpha virt. eigenvalues -- 1.07503 1.07707 1.08149 1.08728 1.09130 Alpha virt. eigenvalues -- 1.09279 1.10178 1.10320 1.10987 1.11189 Alpha virt. eigenvalues -- 1.11899 1.11971 1.12571 1.13059 1.13263 Alpha virt. eigenvalues -- 1.14138 1.14311 1.14972 1.15926 1.16339 Alpha virt. eigenvalues -- 1.17190 1.18011 1.18654 1.18891 1.19345 Alpha virt. eigenvalues -- 1.19967 1.20773 1.21149 1.22277 1.22836 Alpha virt. eigenvalues -- 1.23123 1.23681 1.24247 1.24605 1.26458 Alpha virt. eigenvalues -- 1.26861 1.27563 1.28036 1.28275 1.29194 Alpha virt. eigenvalues -- 1.29717 1.30468 1.30696 1.31518 1.32669 Alpha virt. eigenvalues -- 1.33273 1.33670 1.34076 1.34941 1.35334 Alpha virt. eigenvalues -- 1.35568 1.36479 1.38010 1.38162 1.38553 Alpha virt. eigenvalues -- 1.38877 1.39614 1.39965 1.40057 1.40942 Alpha virt. eigenvalues -- 1.41398 1.41729 1.42824 1.43821 1.44114 Alpha virt. eigenvalues -- 1.44825 1.46275 1.46512 1.47406 1.47825 Alpha virt. eigenvalues -- 1.48346 1.48849 1.49676 1.50169 1.50990 Alpha virt. eigenvalues -- 1.51681 1.52189 1.52926 1.53379 1.53943 Alpha virt. eigenvalues -- 1.54351 1.55216 1.55562 1.56508 1.57550 Alpha virt. eigenvalues -- 1.57790 1.58406 1.58882 1.59130 1.60010 Alpha virt. eigenvalues -- 1.60650 1.61084 1.62055 1.62195 1.62811 Alpha virt. eigenvalues -- 1.63005 1.63530 1.64028 1.64241 1.64814 Alpha virt. eigenvalues -- 1.65298 1.65659 1.66466 1.66730 1.66842 Alpha virt. eigenvalues -- 1.67191 1.68068 1.69012 1.69217 1.69869 Alpha virt. eigenvalues -- 1.69900 1.70822 1.71099 1.71509 1.72210 Alpha virt. eigenvalues -- 1.72875 1.73185 1.73281 1.73701 1.74061 Alpha virt. eigenvalues -- 1.74298 1.74850 1.75555 1.75951 1.76118 Alpha virt. eigenvalues -- 1.76523 1.77068 1.77515 1.77694 1.78046 Alpha virt. eigenvalues -- 1.78660 1.78944 1.79303 1.79770 1.80526 Alpha virt. eigenvalues -- 1.80837 1.80998 1.81372 1.81658 1.82367 Alpha virt. eigenvalues -- 1.82667 1.83025 1.83711 1.83949 1.84123 Alpha virt. eigenvalues -- 1.84587 1.84882 1.85717 1.85724 1.86219 Alpha virt. eigenvalues -- 1.86584 1.87670 1.87689 1.88193 1.88595 Alpha virt. eigenvalues -- 1.89187 1.89534 1.89760 1.90172 1.90413 Alpha virt. eigenvalues -- 1.91587 1.92402 1.92715 1.93083 1.94146 Alpha virt. eigenvalues -- 1.94648 1.95112 1.95812 1.96441 1.97048 Alpha virt. eigenvalues -- 1.97190 1.97447 1.97846 1.98299 1.98372 Alpha virt. eigenvalues -- 1.98791 1.98904 1.99349 1.99448 2.00603 Alpha virt. eigenvalues -- 2.01319 2.01732 2.02091 2.02596 2.03294 Alpha virt. eigenvalues -- 2.03904 2.04604 2.05295 2.05498 2.05623 Alpha virt. eigenvalues -- 2.06435 2.06790 2.07126 2.07752 2.08486 Alpha virt. eigenvalues -- 2.09208 2.09408 2.09712 2.10329 2.10517 Alpha virt. eigenvalues -- 2.11071 2.11280 2.11907 2.12576 2.12962 Alpha virt. eigenvalues -- 2.13170 2.13979 2.14426 2.15205 2.15809 Alpha virt. eigenvalues -- 2.16248 2.16416 2.18156 2.18647 2.19058 Alpha virt. eigenvalues -- 2.19577 2.19999 2.20364 2.21850 2.22517 Alpha virt. eigenvalues -- 2.22802 2.23135 2.24299 2.24835 2.25040 Alpha virt. eigenvalues -- 2.25552 2.26961 2.27059 2.27737 2.28031 Alpha virt. eigenvalues -- 2.28448 2.29183 2.29284 2.31101 2.31809 Alpha virt. eigenvalues -- 2.32105 2.32467 2.32856 2.33065 2.34522 Alpha virt. eigenvalues -- 2.35671 2.35866 2.36655 2.37136 2.37962 Alpha virt. eigenvalues -- 2.38176 2.39014 2.39399 2.40869 2.42089 Alpha virt. eigenvalues -- 2.42577 2.43033 2.43721 2.44266 2.45127 Alpha virt. eigenvalues -- 2.45725 2.46063 2.46433 2.47243 2.48074 Alpha virt. eigenvalues -- 2.48734 2.49565 2.49656 2.49700 2.50069 Alpha virt. eigenvalues -- 2.50967 2.52055 2.52930 2.53414 2.54052 Alpha virt. eigenvalues -- 2.55249 2.55639 2.56079 2.56538 2.57046 Alpha virt. eigenvalues -- 2.57244 2.57800 2.58531 2.59199 2.59791 Alpha virt. eigenvalues -- 2.60988 2.61319 2.62523 2.64188 2.64450 Alpha virt. eigenvalues -- 2.65244 2.65649 2.66603 2.67147 2.67720 Alpha virt. eigenvalues -- 2.68057 2.68901 2.69704 2.70629 2.71664 Alpha virt. eigenvalues -- 2.72490 2.72893 2.73729 2.74466 2.74531 Alpha virt. eigenvalues -- 2.76961 2.77287 2.77685 2.79064 2.79581 Alpha virt. eigenvalues -- 2.80556 2.80990 2.82161 2.82627 2.84803 Alpha virt. eigenvalues -- 2.85445 2.86581 2.87381 2.87812 2.88690 Alpha virt. eigenvalues -- 2.89433 2.90064 2.91178 2.92884 2.93872 Alpha virt. eigenvalues -- 2.94486 2.94923 2.95894 2.96745 2.97267 Alpha virt. eigenvalues -- 2.97417 2.99432 3.00049 3.00466 3.01620 Alpha virt. eigenvalues -- 3.02234 3.05156 3.05654 3.06637 3.07136 Alpha virt. eigenvalues -- 3.07992 3.08835 3.09548 3.10795 3.14875 Alpha virt. eigenvalues -- 3.15147 3.15522 3.17525 3.24334 3.72551 Alpha virt. eigenvalues -- 3.75446 3.78615 3.85671 3.88327 3.89790 Alpha virt. eigenvalues -- 3.92394 3.93385 3.94887 3.97620 3.99088 Alpha virt. eigenvalues -- 4.00424 4.02737 4.05102 4.05459 4.09551 Alpha virt. eigenvalues -- 4.12195 4.16077 4.18227 4.19977 4.23932 Alpha virt. eigenvalues -- 4.24704 4.25540 4.26273 4.28061 4.29057 Alpha virt. eigenvalues -- 4.30500 4.32252 4.34004 4.34327 4.35643 Alpha virt. eigenvalues -- 4.37762 4.38602 4.39834 4.42272 4.44455 Alpha virt. eigenvalues -- 4.48970 4.50327 4.53569 4.55728 4.57373 Alpha virt. eigenvalues -- 4.59043 4.62164 4.65950 4.66928 4.69928 Alpha virt. eigenvalues -- 4.71343 4.75594 4.78306 4.86226 4.91652 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.292860 2 C 0.380736 3 C 0.063652 4 C 0.092151 5 C -0.242930 6 H 0.177139 7 H 0.152735 8 H 0.173926 9 H 0.176868 10 O -0.538172 11 O -0.549136 12 O -0.620607 13 H 0.412096 14 O -0.625349 15 H 0.398202 16 C 0.558306 17 O -0.433138 18 O -0.434792 19 C -0.232459 20 H 0.164129 21 H 0.195647 22 H 0.177387 23 C 0.054928 24 C 0.390911 25 C 0.021073 26 C 0.145821 27 C 0.032363 28 H 0.194968 29 H 0.151050 30 H 0.164538 31 H 0.200621 32 H 0.155732 33 O -0.549134 34 O -0.549036 35 O -0.665423 36 H 0.438374 37 O -0.653687 38 H 0.421464 39 C 0.597079 40 O -0.591084 41 O -0.481744 42 C 0.018128 43 C 0.357441 44 C 0.058191 45 C 0.100003 46 C 0.098948 47 H 0.203425 48 H 0.165393 49 H 0.175172 50 H 0.190544 51 H 0.156863 52 O -0.526659 53 O -0.536230 54 O -0.649993 55 H 0.426943 56 O -0.653946 57 H 0.424825 58 C 0.653340 59 O -0.442596 60 O -0.494560 61 C -0.229386 62 H 0.185155 63 H 0.183679 64 H 0.181032 65 C 0.037450 66 C 0.341885 67 C 0.108071 68 C 0.093831 69 C 0.063312 70 H 0.183758 71 H 0.124587 72 H 0.160965 73 H 0.165157 74 H 0.140251 75 O -0.498020 76 O -0.610438 77 H 0.422613 78 O -0.664626 79 H 0.411411 80 O -0.674925 81 H 0.446368 82 C 0.628559 83 O -0.444081 84 O -0.481946 85 H 0.482308 86 C -0.230103 87 H 0.177224 88 H 0.182606 89 H 0.170007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292860 2 C 0.557603 3 C 0.240791 4 C 0.244886 5 C -0.069004 10 O -0.538172 11 O -0.549136 12 O -0.208511 14 O -0.227146 16 C 0.558306 17 O -0.433138 18 O -0.434792 19 C 0.304704 23 C 0.249897 24 C 0.546643 25 C 0.172123 26 C 0.310359 27 C 0.232984 33 O -0.549134 34 O -0.549036 35 O -0.227049 37 O -0.232223 39 C 0.597079 40 O -0.108775 41 O -0.481744 42 C 0.221553 43 C 0.514304 44 C 0.223583 45 C 0.275175 46 C 0.289493 52 O -0.526659 53 O -0.536230 54 O -0.223050 56 O -0.229121 58 C 0.653340 59 O -0.442596 60 O -0.494560 61 C 0.320480 65 C 0.221207 66 C 0.482136 67 C 0.232658 68 C 0.254796 69 C 0.228470 75 O -0.498020 76 O -0.187825 78 O -0.253215 80 O -0.228558 82 C 0.628559 83 O -0.444081 84 O -0.481946 86 C 0.299733 Electronic spatial extent (au): = 47527.0866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3025 Y= 1.2914 Z= 3.1845 Tot= 4.1364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -343.3482 YY= -310.4741 ZZ= -278.9840 XY= -26.3165 XZ= -24.6686 YZ= 7.1885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4127 YY= 0.4613 ZZ= 31.9514 XY= -26.3165 XZ= -24.6686 YZ= 7.1885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 275.6209 YYY= 157.1068 ZZZ= -65.5416 XYY= -10.8156 XXY= 174.1249 XXZ= 145.4881 XZZ= 89.1787 YZZ= 90.1524 YYZ= 24.7075 XYZ= -4.0255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56815.5185 YYYY= -4556.3661 ZZZZ= -4730.2178 XXXY= -2335.9971 XXXZ= -3407.7917 YYYX= 82.0045 YYYZ= -695.2697 ZZZX= -845.9077 ZZZY= -561.3979 XXYY= -9536.8651 XXZZ= -8417.6136 YYZZ= -1466.5843 XXYZ= -213.7193 YYXZ= -168.3441 ZZXY= 0.9684 N-N= 7.787583306528D+03 E-N=-2.226600306184D+04 KE= 2.832483583214D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 01:29:20 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 01:29:21 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 01:29:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 01:30:18 2014, MaxMem= 1048576000 cpu: 456.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.05891255D-01 5.08077096D-01 1.25286214D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003934 -0.000003525 0.000002950 2 6 -0.000013415 -0.000005413 -0.000005366 3 6 0.000002708 -0.000007528 0.000002729 4 6 0.000002351 -0.000001832 0.000005658 5 6 -0.000002331 -0.000003795 -0.000000971 6 1 -0.000001404 -0.000003196 -0.000001058 7 1 0.000000552 -0.000004783 -0.000001005 8 1 0.000001011 -0.000004035 0.000001026 9 1 0.000001054 -0.000002650 0.000002082 10 8 0.000012729 0.000001726 0.000006847 11 8 0.000004322 -0.000000704 -0.000004877 12 8 0.000000283 -0.000000697 -0.000000094 13 1 0.000001068 -0.000002878 -0.000001769 14 8 -0.000000756 -0.000006124 -0.000000323 15 1 -0.000000492 -0.000003731 0.000004461 16 6 0.000000526 0.000005133 -0.000007814 17 8 0.000001045 -0.000003258 0.000010458 18 8 -0.000000178 -0.000003190 0.000002491 19 6 -0.000002063 0.000000334 -0.000000253 20 1 -0.000000005 -0.000001392 0.000000877 21 1 -0.000002764 0.000001143 0.000001616 22 1 -0.000001154 -0.000000091 0.000003757 23 6 -0.000001962 -0.000001387 -0.000001064 24 6 -0.000000567 0.000000591 -0.000006081 25 6 -0.000003616 -0.000000417 0.000004803 26 6 0.000002140 -0.000005497 -0.000003052 27 6 -0.000001588 0.000001250 0.000005341 28 1 -0.000000507 0.000002551 0.000001910 29 1 0.000002585 0.000002311 -0.000003453 30 1 0.000000559 0.000001788 0.000000143 31 1 0.000001161 0.000000135 0.000000613 32 1 0.000000857 -0.000000662 -0.000001009 33 8 -0.000000401 0.000000194 0.000002948 34 8 -0.000001226 -0.000002922 0.000003615 35 8 0.000002306 0.000004614 -0.000006799 36 1 -0.000001699 0.000000997 -0.000000589 37 8 0.000000166 0.000000245 -0.000001356 38 1 0.000000145 -0.000001277 -0.000001496 39 6 0.000003491 0.000004827 -0.000001471 40 8 -0.000001145 -0.000003043 0.000003338 41 8 -0.000000613 -0.000001839 0.000004558 42 6 -0.000012062 -0.000007811 -0.000001453 43 6 -0.000003575 0.000002748 -0.000002706 44 6 0.000003380 0.000004101 0.000000089 45 6 0.000004558 -0.000001098 -0.000006348 46 6 0.000001749 0.000011633 0.000000867 47 1 -0.000001028 0.000001949 0.000001818 48 1 0.000000032 0.000003783 -0.000001965 49 1 0.000000807 0.000001059 0.000000852 50 1 0.000000186 -0.000000267 0.000001584 51 1 0.000001357 0.000000633 -0.000003482 52 8 0.000004316 0.000004375 -0.000001332 53 8 0.000005332 -0.000009088 0.000001502 54 8 -0.000001637 0.000002149 -0.000000041 55 1 0.000000758 0.000000821 -0.000002541 56 8 0.000001127 0.000000787 -0.000003601 57 1 0.000001707 0.000000783 -0.000002891 58 6 0.000007038 0.000007622 -0.000000281 59 8 -0.000003324 -0.000002884 0.000001063 60 8 -0.000002135 -0.000004982 0.000003047 61 6 -0.000000388 -0.000002217 0.000002400 62 1 -0.000000849 -0.000002751 0.000002714 63 1 0.000001136 -0.000001918 0.000002026 64 1 -0.000001072 -0.000002547 0.000000690 65 6 -0.000004001 -0.000005598 0.000000458 66 6 -0.000001832 0.000001498 0.000002332 67 6 0.000000748 0.000001203 -0.000002408 68 6 -0.000008146 -0.000000522 0.000010398 69 6 -0.000000675 0.000001870 -0.000007655 70 1 -0.000001948 0.000002251 -0.000000978 71 1 0.000000244 -0.000000604 0.000002164 72 1 -0.000000026 -0.000001610 -0.000002089 73 1 0.000001801 0.000000879 -0.000003587 74 1 0.000002198 0.000003103 0.000001179 75 8 0.000002969 0.000005852 -0.000003918 76 8 -0.000005455 0.000003308 0.000001920 77 1 0.000001596 -0.000001191 0.000001109 78 8 0.000003309 0.000000348 0.000000571 79 1 -0.000002313 -0.000002353 0.000001722 80 8 0.000006523 0.000002840 -0.000004158 81 1 0.000000555 -0.000001046 -0.000001048 82 6 -0.000002776 -0.000003861 -0.000002568 83 8 0.000000827 0.000006903 -0.000003644 84 8 0.000002266 0.000007744 -0.000001359 85 1 -0.000001546 0.000000035 0.000000280 86 6 -0.000001094 0.000006782 0.000002520 87 1 -0.000000630 0.000003699 -0.000000628 88 1 -0.000000808 0.000005274 -0.000002653 89 1 0.000001562 0.000004345 -0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013415 RMS 0.000003485 Leave Link 716 at Thu Mar 27 01:30:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012124 RMS 0.000001842 Search for a local minimum. Step number 1 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18425D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00306 0.00316 0.00321 0.00328 Eigenvalues --- 0.00458 0.00495 0.00586 0.00598 0.00628 Eigenvalues --- 0.00771 0.00855 0.00893 0.01003 0.01025 Eigenvalues --- 0.01106 0.01123 0.01130 0.01135 0.01135 Eigenvalues --- 0.01215 0.01222 0.01227 0.01250 0.01276 Eigenvalues --- 0.01336 0.01359 0.01371 0.01376 0.01396 Eigenvalues --- 0.01399 0.01428 0.01442 0.01504 0.01598 Eigenvalues --- 0.01614 0.01756 0.01767 0.02005 0.02332 Eigenvalues --- 0.02429 0.02437 0.02537 0.02593 0.02922 Eigenvalues --- 0.03045 0.03049 0.03199 0.03362 0.03504 Eigenvalues --- 0.04312 0.04352 0.04424 0.04426 0.04431 Eigenvalues --- 0.04517 0.04706 0.04735 0.04751 0.04837 Eigenvalues --- 0.04896 0.04952 0.04973 0.05012 0.05142 Eigenvalues --- 0.05143 0.05153 0.05353 0.05403 0.05585 Eigenvalues --- 0.05627 0.05771 0.05943 0.06048 0.06099 Eigenvalues --- 0.06212 0.06331 0.06439 0.06447 0.06688 Eigenvalues --- 0.06720 0.06773 0.06819 0.06840 0.06934 Eigenvalues --- 0.07038 0.07056 0.07068 0.07131 0.07311 Eigenvalues --- 0.07361 0.07622 0.08187 0.08307 0.09142 Eigenvalues --- 0.09236 0.09630 0.09644 0.09928 0.10181 Eigenvalues --- 0.10204 0.10608 0.10636 0.10666 0.10938 Eigenvalues --- 0.11009 0.11225 0.11709 0.12156 0.13185 Eigenvalues --- 0.13720 0.14319 0.15130 0.15407 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16225 Eigenvalues --- 0.16774 0.16859 0.16872 0.16941 0.17619 Eigenvalues --- 0.17725 0.18543 0.19152 0.19296 0.19368 Eigenvalues --- 0.19398 0.19521 0.19984 0.20089 0.20168 Eigenvalues --- 0.20313 0.20409 0.21490 0.23548 0.24754 Eigenvalues --- 0.24972 0.24980 0.24995 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25404 0.25639 0.26230 0.26717 0.27113 Eigenvalues --- 0.27366 0.27664 0.28022 0.28160 0.28254 Eigenvalues --- 0.28497 0.28733 0.28830 0.28907 0.28985 Eigenvalues --- 0.30051 0.31093 0.31305 0.33653 0.33709 Eigenvalues --- 0.33745 0.33879 0.33924 0.33968 0.34070 Eigenvalues --- 0.34088 0.34105 0.34136 0.34180 0.34191 Eigenvalues --- 0.34251 0.34377 0.34393 0.34417 0.34448 Eigenvalues --- 0.34552 0.34557 0.34568 0.34593 0.34683 Eigenvalues --- 0.34845 0.34902 0.34903 0.34972 0.35128 Eigenvalues --- 0.35381 0.36874 0.37974 0.38484 0.39008 Eigenvalues --- 0.39245 0.39295 0.39299 0.39519 0.40129 Eigenvalues --- 0.40207 0.40508 0.40526 0.40783 0.41562 Eigenvalues --- 0.41692 0.41825 0.42103 0.42141 0.42146 Eigenvalues --- 0.42632 0.43350 0.44466 0.44655 0.46437 Eigenvalues --- 0.49008 0.49779 0.50641 0.51651 0.51736 Eigenvalues --- 0.51914 0.51916 0.52374 0.52634 0.52852 Eigenvalues --- 0.53077 0.53354 0.54393 0.56259 0.56384 Eigenvalues --- 0.58093 0.59072 0.97847 0.98494 0.99257 Eigenvalues --- 1.00148 RFO step: Lambda=-2.27231816D-08 EMin= 2.94280668D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049612 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.10D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53884 0.00000 0.00000 0.00000 0.00000 2.53883 R2 2.58548 0.00001 0.00000 0.00001 0.00001 2.58549 R3 2.85435 0.00000 0.00000 0.00000 0.00000 2.85435 R4 2.89564 0.00000 0.00000 0.00000 0.00000 2.89564 R5 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R6 2.72669 -0.00001 0.00000 -0.00002 -0.00002 2.72666 R7 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R8 2.90075 0.00000 0.00000 0.00000 0.00000 2.90075 R9 2.06408 0.00000 0.00000 -0.00001 -0.00001 2.06408 R10 2.68127 0.00000 0.00000 -0.00001 -0.00001 2.68126 R11 2.84542 0.00000 0.00000 0.00000 0.00000 2.84542 R12 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 R13 2.70868 0.00000 0.00000 0.00000 0.00000 2.70868 R14 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R15 2.71273 -0.00001 0.00000 -0.00001 -0.00001 2.71271 R16 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54030 -0.00001 0.00000 -0.00001 -0.00001 2.54028 R19 2.28579 0.00000 0.00000 0.00000 0.00000 2.28579 R20 2.72592 0.00000 0.00000 0.00000 0.00000 2.72591 R21 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R22 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R23 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R24 2.88320 0.00000 0.00000 0.00000 0.00000 2.88320 R25 2.07920 0.00000 0.00000 -0.00001 -0.00001 2.07919 R26 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 R27 2.90033 0.00000 0.00000 -0.00001 -0.00001 2.90033 R28 2.89995 0.00000 0.00000 -0.00001 -0.00001 2.89994 R29 2.07213 0.00000 0.00000 0.00000 0.00000 2.07212 R30 2.66709 0.00000 0.00000 -0.00001 -0.00001 2.66708 R31 2.70503 0.00000 0.00000 0.00000 0.00000 2.70503 R32 2.94126 0.00000 0.00000 -0.00001 -0.00001 2.94125 R33 2.07385 0.00000 0.00000 -0.00001 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1.71649 D206 -2.49138 0.00000 0.00000 0.00001 0.00001 -2.49137 D207 1.69210 0.00000 0.00000 0.00000 0.00000 1.69210 D208 -0.38643 0.00000 0.00000 0.00000 0.00000 -0.38643 D209 1.10890 0.00000 0.00000 -0.00003 -0.00003 1.10887 D210 -0.99563 0.00000 0.00000 -0.00005 -0.00005 -0.99567 D211 -3.03193 0.00000 0.00000 -0.00004 -0.00004 -3.03197 D212 0.60132 0.00000 0.00000 0.00008 0.00008 0.60140 D213 2.72544 0.00000 0.00000 0.00008 0.00008 2.72552 D214 -1.51411 0.00000 0.00000 0.00008 0.00008 -1.51403 D215 -0.66773 0.00000 0.00000 0.00003 0.00003 -0.66770 D216 1.33692 0.00000 0.00000 0.00002 0.00002 1.33694 D217 -2.94387 0.00000 0.00000 0.00001 0.00001 -2.94386 D218 1.42744 0.00000 0.00000 0.00005 0.00005 1.42749 D219 -2.85110 0.00000 0.00000 0.00004 0.00004 -2.85107 D220 -0.84870 0.00000 0.00000 0.00003 0.00003 -0.84868 D221 -2.75634 0.00000 0.00000 0.00004 0.00004 -2.75631 D222 -0.75170 0.00000 0.00000 0.00002 0.00002 -0.75168 D223 1.25070 0.00000 0.00000 0.00002 0.00002 1.25071 D224 -2.84258 0.00000 0.00000 -0.00004 -0.00004 -2.84262 D225 -0.72056 0.00000 0.00000 -0.00003 -0.00003 -0.72059 D226 1.37302 0.00000 0.00000 -0.00004 -0.00004 1.37298 D227 -0.93535 0.00000 0.00000 -0.00011 -0.00011 -0.93546 D228 1.12226 0.00000 0.00000 -0.00008 -0.00008 1.12218 D229 -3.06493 0.00000 0.00000 -0.00010 -0.00010 -3.06503 D230 -2.94485 0.00000 0.00000 -0.00011 -0.00011 -2.94495 D231 -0.88724 0.00000 0.00000 -0.00008 -0.00008 -0.88732 D232 1.20876 0.00000 0.00000 -0.00010 -0.00010 1.20866 D233 1.30076 0.00000 0.00000 -0.00010 -0.00010 1.30065 D234 -2.92482 0.00000 0.00000 -0.00008 -0.00008 -2.92490 D235 -0.82882 0.00000 0.00000 -0.00009 -0.00009 -0.82892 D236 1.14909 0.00000 0.00000 0.00002 0.00002 1.14910 D237 -1.07286 0.00000 0.00000 0.00000 0.00000 -1.07286 D238 -3.11832 0.00000 0.00000 0.00001 0.00001 -3.11831 D239 3.13975 0.00000 0.00000 -0.00012 -0.00012 3.13964 D240 -0.02809 0.00000 0.00000 0.00006 0.00006 -0.02804 D241 -3.02205 0.00000 0.00000 -0.00003 -0.00003 -3.02208 D242 -0.93064 0.00000 0.00000 -0.00003 -0.00003 -0.93068 D243 1.17757 0.00000 0.00000 -0.00004 -0.00004 1.17753 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.136174D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 01:30:19 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728563 0.005406 0.076389 2 6 0 -5.422656 0.088526 0.643241 3 6 0 -5.816767 -0.354447 2.056187 4 6 0 -7.107249 0.371374 2.461272 5 6 0 -8.099926 0.311768 1.330664 6 1 0 -5.017661 -0.080485 2.748584 7 1 0 -7.518522 -0.136983 3.345514 8 1 0 -9.152485 0.497265 1.518335 9 1 0 -5.320505 1.178056 0.578689 10 8 0 -6.447976 -0.303462 -0.293235 11 8 0 -4.236115 -0.573157 0.325910 12 8 0 -5.945509 -1.765686 2.126908 13 1 0 -6.673808 -2.033420 1.540547 14 8 0 -6.718650 1.710506 2.793339 15 1 0 -7.510761 2.270122 2.770755 16 6 0 -8.739992 -0.089529 -1.041413 17 8 0 -8.424421 0.422229 -2.243725 18 8 0 -9.812514 -0.618776 -0.860571 19 6 0 -7.373102 1.395334 -2.412774 20 1 0 -7.280115 2.042189 -1.536440 21 1 0 -6.415036 0.915741 -2.609006 22 1 0 -7.674735 1.994433 -3.273388 23 6 0 -2.688838 0.182143 -1.370587 24 6 0 -1.286578 -1.264077 0.009670 25 6 0 -1.810283 -2.359617 -0.928660 26 6 0 -3.347431 -2.241062 -1.142296 27 6 0 -3.837475 -0.765964 -1.039588 28 1 0 -2.340341 -0.039743 -2.390339 29 1 0 -1.633623 -3.333240 -0.454106 30 1 0 -3.512336 -2.587792 -2.168351 31 1 0 -4.678293 -0.591695 -1.708732 32 1 0 -1.699232 -1.414747 1.014345 33 8 0 -1.617398 0.032070 -0.440323 34 8 0 0.128884 -1.307597 0.218457 35 8 0 -1.176657 -2.281566 -2.199732 36 1 0 -0.325149 -2.756455 -2.115276 37 8 0 -4.069578 -3.083149 -0.276678 38 1 0 -4.373038 -2.539142 0.476366 39 6 0 -3.110458 1.657209 -1.325997 40 8 0 -2.255043 2.500841 -0.751236 41 8 0 -4.158219 2.024006 -1.815215 42 6 0 1.955359 0.221477 0.083542 43 6 0 3.721511 -1.407940 0.161405 44 6 0 3.333457 -1.613893 -1.318945 45 6 0 1.813318 -1.724884 -1.532811 46 6 0 0.990799 -0.652858 -0.725332 47 1 0 2.570154 0.798904 -0.619178 48 1 0 3.792307 -2.553074 -1.655821 49 1 0 1.650371 -1.567024 -2.602459 50 1 0 0.405271 -0.029772 -1.396983 51 1 0 3.771989 -2.364689 0.692520 52 8 0 2.777955 -0.628388 0.886507 53 8 0 4.985553 -0.792615 0.149052 54 8 0 3.773193 -0.522368 -2.117477 55 1 0 4.671578 -0.303987 -1.812121 56 8 0 1.359898 -3.041189 -1.228100 57 1 0 0.966631 -2.979692 -0.335553 58 6 0 1.229067 1.234463 0.959219 59 8 0 1.715683 1.293911 2.202107 60 8 0 0.345466 1.953502 0.538122 61 6 0 1.102464 2.269762 3.072471 62 1 0 1.225990 3.273547 2.660036 63 1 0 0.038427 2.052849 3.188738 64 1 0 1.624637 2.170759 4.023225 65 6 0 7.311377 -0.753331 0.798924 66 6 0 6.777920 1.608595 0.773758 67 6 0 5.648565 1.469849 1.832031 68 6 0 5.585414 0.042534 2.397254 69 6 0 5.853179 -0.975625 1.286315 70 1 0 7.963358 -1.374871 1.421364 71 1 0 4.687428 1.712918 1.356768 72 1 0 6.416231 -0.052001 3.106347 73 1 0 5.735304 -2.000505 1.656161 74 1 0 6.369862 1.503085 -0.235420 75 8 0 7.763921 0.572770 0.977157 76 8 0 7.409266 2.829491 0.845134 77 1 0 7.423264 3.079703 1.787346 78 8 0 5.911272 2.392612 2.884655 79 1 0 5.374603 2.108682 3.643034 80 8 0 4.413670 -0.167265 3.160702 81 1 0 3.643922 -0.112610 2.559553 82 6 0 7.450982 -1.313771 -0.623976 83 8 0 7.504639 -0.358676 -1.567610 84 8 0 7.479146 -2.504108 -0.847575 85 1 0 -1.483541 2.022442 -0.371875 86 6 0 7.638423 -0.834616 -2.922343 87 1 0 7.790168 0.057742 -3.529096 88 1 0 8.490868 -1.511872 -3.005580 89 1 0 6.729751 -1.359584 -3.230745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386823 0.0225766 0.0213785 Leave Link 202 at Thu Mar 27 01:30:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7787.6264159684 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 01:30:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 01:30:21 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 01:30:21 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106319.chk" B after Tr= 0.000018 0.000011 0.000026 Rot= 1.000000 0.000002 -0.000003 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 01:30:23 2014, MaxMem= 1048576000 cpu: 15.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96774316563 DIIS: error= 1.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96774316563 IErMin= 1 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.384 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.01D-04 OVMax= 1.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 E= -2856.96774392603 Delta-E= -0.000000760396 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96774392603 IErMin= 2 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.104D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=3.71D-05 DE=-7.60D-07 OVMax= 3.41D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.06D+00 E= -2856.96774391801 Delta-E= 0.000000008014 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96774392603 IErMin= 2 ErrMin= 1.74D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.673D+00 0.375D+00 Coeff: -0.478D-01 0.673D+00 0.375D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.76D-05 DE= 8.01D-09 OVMax= 2.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.28D-08 CP: 1.00D+00 1.08D+00 4.18D-01 E= -2856.96774393787 Delta-E= -0.000000019854 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96774393787 IErMin= 4 ErrMin= 9.23D-07 ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.235D+00 0.203D+00 0.581D+00 Coeff: -0.190D-01 0.235D+00 0.203D+00 0.581D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=5.35D-06 DE=-1.99D-08 OVMax= 6.49D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.08D+00 4.57D-01 6.56D-01 E= -2856.96774393880 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96774393880 IErMin= 5 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.667D-01 0.825D-01 0.365D+00 0.492D+00 Coeff: -0.601D-02 0.667D-01 0.825D-01 0.365D+00 0.492D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.48D-06 DE=-9.35D-10 OVMax= 1.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.50D-09 CP: 1.00D+00 1.08D+00 4.68D-01 7.47D-01 6.31D-01 E= -2856.96774393900 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96774393900 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-12 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.136D-02 0.122D-01 0.910D-01 0.197D+00 0.699D+00 Coeff: -0.449D-03 0.136D-02 0.122D-01 0.910D-01 0.197D+00 0.699D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=3.01D-07 DE=-1.93D-10 OVMax= 4.07D-07 SCF Done: E(RB3LYP) = -2856.96774394 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832483723276D+03 PE=-2.226609007870D+04 EE= 8.789012195513D+03 Leave Link 502 at Thu Mar 27 01:32:21 2014, MaxMem= 1048576000 cpu: 937.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 01:32:22 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 01:32:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 01:33:17 2014, MaxMem= 1048576000 cpu: 439.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.05755024D-01 5.08033278D-01 1.25227877D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001941 -0.000001428 0.000002082 2 6 -0.000006442 -0.000000890 -0.000001909 3 6 0.000000574 -0.000003967 0.000000937 4 6 0.000000813 -0.000002521 0.000003475 5 6 -0.000000752 -0.000002899 0.000001228 6 1 0.000000519 -0.000003561 0.000000170 7 1 -0.000000475 -0.000004704 0.000000655 8 1 0.000000171 -0.000003536 0.000001342 9 1 0.000000946 -0.000002614 0.000001438 10 8 0.000004283 0.000002150 0.000000122 11 8 0.000003263 0.000000863 -0.000003482 12 8 -0.000000046 -0.000003179 0.000000228 13 1 0.000000875 -0.000003208 -0.000001282 14 8 -0.000000187 -0.000005534 0.000000770 15 1 -0.000000529 -0.000004682 0.000003932 16 6 0.000005858 -0.000005805 -0.000007067 17 8 0.000000986 0.000000105 0.000005866 18 8 -0.000003360 0.000000395 0.000002772 19 6 -0.000003888 0.000000489 0.000004077 20 1 -0.000000034 -0.000001769 0.000003541 21 1 0.000001589 -0.000001871 0.000002678 22 1 -0.000000984 0.000000775 0.000002548 23 6 -0.000001864 -0.000000422 -0.000003331 24 6 -0.000001583 0.000003467 -0.000002186 25 6 -0.000004355 -0.000001911 0.000014890 26 6 0.000000589 -0.000001701 -0.000002113 27 6 -0.000001495 0.000002147 0.000002485 28 1 0.000000590 -0.000000756 0.000000012 29 1 0.000002404 0.000000864 -0.000004884 30 1 -0.000000214 0.000000171 -0.000001789 31 1 -0.000000137 0.000000985 0.000000196 32 1 -0.000000237 -0.000002757 -0.000000909 33 8 -0.000004999 -0.000008644 -0.000003031 34 8 0.000001586 -0.000009261 -0.000005095 35 8 0.000034005 -0.000011137 -0.000002826 36 1 -0.000004747 0.000008047 -0.000001469 37 8 0.000004515 -0.000001803 -0.000004272 38 1 0.000000542 -0.000000996 -0.000000615 39 6 -0.000004953 0.000005564 0.000021940 40 8 -0.000009468 -0.000007534 -0.000013533 41 8 -0.000004280 0.000002136 -0.000006829 42 6 0.000009359 0.000006633 -0.000007136 43 6 0.000001678 0.000001084 -0.000000760 44 6 0.000001863 0.000006960 -0.000002379 45 6 -0.000005576 -0.000008779 0.000001839 46 6 -0.000002523 0.000009357 0.000002975 47 1 0.000003640 0.000000808 -0.000002214 48 1 -0.000000117 0.000001999 -0.000001438 49 1 0.000000679 0.000004712 -0.000001950 50 1 0.000000340 -0.000001030 -0.000002764 51 1 -0.000000339 -0.000000580 -0.000002741 52 8 -0.000002644 0.000007266 -0.000004291 53 8 0.000001396 -0.000001458 -0.000003244 54 8 -0.000000838 0.000005387 0.000004732 55 1 -0.000000748 0.000003136 -0.000001320 56 8 -0.000019682 0.000012538 -0.000005669 57 1 -0.000002268 -0.000001170 -0.000007256 58 6 -0.000023343 -0.000031711 0.000015498 59 8 0.000002370 0.000007697 -0.000010777 60 8 0.000027709 0.000019128 0.000006872 61 6 -0.000000468 -0.000000617 0.000003693 62 1 -0.000000656 -0.000001626 0.000002962 63 1 -0.000000069 -0.000003105 0.000001157 64 1 0.000000232 -0.000002699 0.000001273 65 6 -0.000007820 -0.000000129 0.000000215 66 6 -0.000002862 0.000000533 0.000001364 67 6 0.000002137 -0.000000230 -0.000001938 68 6 -0.000004036 -0.000001241 0.000004867 69 6 -0.000003955 0.000004605 -0.000002190 70 1 0.000000503 0.000001903 -0.000003298 71 1 -0.000001358 -0.000000359 0.000000609 72 1 0.000001972 -0.000001798 -0.000002289 73 1 0.000001536 -0.000000524 -0.000000883 74 1 0.000000567 0.000001788 0.000000252 75 8 0.000000836 0.000003630 -0.000000746 76 8 -0.000001853 0.000003383 0.000000447 77 1 0.000001086 0.000000203 0.000001524 78 8 -0.000000082 -0.000000984 0.000003269 79 1 -0.000001146 -0.000001287 0.000001367 80 8 0.000006277 0.000001293 0.000000200 81 1 -0.000000196 -0.000003599 0.000001681 82 6 0.000020176 -0.000003651 0.000003528 83 8 -0.000005065 0.000004092 -0.000005828 84 8 -0.000005796 0.000006308 -0.000005794 85 1 0.000002848 0.000003616 0.000010694 86 6 -0.000000788 0.000005821 0.000000790 87 1 -0.000000521 0.000005107 -0.000001055 88 1 0.000000320 0.000004688 -0.000002265 89 1 0.000000090 0.000003835 -0.000002343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034005 RMS 0.000005855 Leave Link 716 at Thu Mar 27 01:33:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080383 RMS 0.000009311 Search for a local minimum. Step number 2 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93107D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.20D-08 DEPred=-1.14D-08 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.41D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00250 0.00298 0.00315 0.00327 0.00332 Eigenvalues --- 0.00463 0.00500 0.00557 0.00598 0.00626 Eigenvalues --- 0.00756 0.00814 0.00875 0.00928 0.01025 Eigenvalues --- 0.01102 0.01107 0.01124 0.01131 0.01135 Eigenvalues --- 0.01197 0.01225 0.01238 0.01261 0.01312 Eigenvalues --- 0.01341 0.01359 0.01371 0.01390 0.01396 Eigenvalues --- 0.01427 0.01441 0.01504 0.01595 0.01602 Eigenvalues --- 0.01748 0.01767 0.01971 0.02311 0.02426 Eigenvalues --- 0.02433 0.02537 0.02583 0.02874 0.03041 Eigenvalues --- 0.03046 0.03170 0.03326 0.03497 0.04232 Eigenvalues --- 0.04311 0.04349 0.04418 0.04428 0.04441 Eigenvalues --- 0.04516 0.04690 0.04735 0.04793 0.04872 Eigenvalues --- 0.04914 0.04947 0.05004 0.05125 0.05143 Eigenvalues --- 0.05149 0.05288 0.05335 0.05415 0.05608 Eigenvalues --- 0.05657 0.05770 0.05944 0.06035 0.06084 Eigenvalues --- 0.06211 0.06310 0.06438 0.06473 0.06714 Eigenvalues --- 0.06768 0.06814 0.06830 0.06843 0.06925 Eigenvalues --- 0.07038 0.07067 0.07128 0.07276 0.07360 Eigenvalues --- 0.07611 0.08166 0.08227 0.08709 0.09151 Eigenvalues --- 0.09270 0.09617 0.09874 0.09980 0.10179 Eigenvalues --- 0.10204 0.10606 0.10634 0.10666 0.10952 Eigenvalues --- 0.10984 0.11256 0.11700 0.12005 0.13182 Eigenvalues --- 0.13721 0.14306 0.15021 0.15757 0.15856 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16189 Eigenvalues --- 0.16709 0.16800 0.16886 0.17360 0.17559 Eigenvalues --- 0.17979 0.18940 0.19140 0.19185 0.19318 Eigenvalues --- 0.19451 0.19525 0.20053 0.20162 0.20261 Eigenvalues --- 0.20365 0.21408 0.22749 0.23551 0.24654 Eigenvalues --- 0.24803 0.24980 0.24983 0.24995 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25403 Eigenvalues --- 0.25611 0.26196 0.26592 0.27038 0.27332 Eigenvalues --- 0.27647 0.27955 0.28154 0.28251 0.28427 Eigenvalues --- 0.28505 0.28734 0.28900 0.28977 0.30050 Eigenvalues --- 0.31075 0.31292 0.33633 0.33698 0.33739 Eigenvalues --- 0.33868 0.33909 0.33944 0.34069 0.34082 Eigenvalues --- 0.34103 0.34129 0.34165 0.34190 0.34241 Eigenvalues --- 0.34359 0.34383 0.34404 0.34443 0.34534 Eigenvalues --- 0.34556 0.34565 0.34591 0.34679 0.34838 Eigenvalues --- 0.34879 0.34901 0.34969 0.35116 0.35377 Eigenvalues --- 0.36872 0.37609 0.38484 0.38962 0.39038 Eigenvalues --- 0.39194 0.39273 0.39336 0.40024 0.40161 Eigenvalues --- 0.40487 0.40518 0.40617 0.41464 0.41662 Eigenvalues --- 0.41811 0.41859 0.42131 0.42144 0.42601 Eigenvalues --- 0.43165 0.44447 0.44651 0.46421 0.48687 Eigenvalues --- 0.49588 0.49943 0.50927 0.51733 0.51869 Eigenvalues --- 0.51914 0.52369 0.52574 0.52680 0.52852 Eigenvalues --- 0.53065 0.53355 0.54381 0.56204 0.56376 Eigenvalues --- 0.58307 0.59308 0.97920 0.98601 0.99161 Eigenvalues --- 1.00149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.64768140D-08. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -4.20D-08 SmlDif= 1.00D-05 RMS Error= 0.1561868701D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.17056 0.82944 Iteration 1 RMS(Cart)= 0.00081327 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.34D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53883 0.00000 0.00000 0.00000 0.00000 2.53883 R2 2.58549 0.00000 -0.00001 0.00002 0.00001 2.58550 R3 2.85435 0.00000 0.00000 0.00001 0.00000 2.85436 R4 2.89564 0.00000 0.00000 0.00000 0.00000 2.89564 R5 2.07154 0.00000 0.00000 0.00000 0.00000 2.07153 R6 2.72666 -0.00001 0.00002 -0.00006 -0.00004 2.72663 R7 2.63642 0.00000 0.00000 0.00001 0.00001 2.63643 R8 2.90075 0.00000 0.00000 -0.00001 0.00000 2.90074 R9 2.06408 0.00000 0.00001 -0.00001 -0.00001 2.06407 R10 2.68126 0.00000 0.00001 -0.00001 -0.00001 2.68125 R11 2.84542 0.00000 0.00000 0.00001 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-2.05200 0.00000 0.00001 0.00018 0.00020 -2.05181 D163 -0.00941 0.00001 0.00000 0.00019 0.00019 -0.00921 D164 2.10341 0.00001 0.00001 0.00020 0.00021 2.10362 D165 2.17964 0.00000 0.00002 0.00018 0.00020 2.17983 D166 -2.06095 0.00000 0.00001 0.00018 0.00019 -2.06076 D167 0.05186 0.00001 0.00002 0.00020 0.00021 0.05208 D168 0.12684 0.00001 0.00001 0.00022 0.00023 0.12707 D169 2.16943 0.00002 0.00000 0.00023 0.00023 2.16966 D170 -2.00094 0.00002 0.00001 0.00024 0.00025 -2.00069 D171 1.76349 0.00000 0.00001 0.00000 0.00002 1.76351 D172 -0.44237 0.00000 0.00003 -0.00005 -0.00002 -0.44239 D173 -2.51475 0.00001 0.00003 -0.00003 -0.00001 -2.51476 D174 2.72489 0.00000 -0.00006 0.00018 0.00012 2.72501 D175 -1.50215 0.00000 -0.00008 0.00023 0.00015 -1.50200 D176 0.65028 0.00000 -0.00008 0.00024 0.00016 0.65044 D177 3.10463 -0.00001 -0.00015 0.00021 0.00006 3.10469 D178 0.02401 0.00001 0.00017 -0.00026 -0.00009 0.02392 D179 -1.05059 0.00000 -0.00001 0.00003 0.00002 -1.05058 D180 1.05821 0.00000 -0.00001 0.00002 0.00001 1.05822 D181 -3.14007 0.00000 -0.00001 0.00002 0.00002 -3.14005 D182 -2.61930 0.00000 -0.00009 0.00019 0.00010 -2.61920 D183 1.54921 0.00000 -0.00005 0.00009 0.00004 1.54925 D184 -0.55875 0.00000 -0.00006 0.00012 0.00006 -0.55869 D185 1.63338 0.00000 -0.00009 0.00019 0.00010 1.63348 D186 -0.48130 0.00000 -0.00005 0.00009 0.00004 -0.48126 D187 -2.58926 0.00000 -0.00006 0.00012 0.00006 -2.58920 D188 -0.63543 0.00000 -0.00011 0.00024 0.00013 -0.63530 D189 -2.75011 0.00000 -0.00007 0.00014 0.00007 -2.75004 D190 1.42511 0.00000 -0.00008 0.00017 0.00009 1.42521 D191 -0.63191 0.00000 0.00001 -0.00001 0.00000 -0.63191 D192 -2.68014 0.00000 0.00001 0.00000 0.00001 -2.68013 D193 1.57731 0.00000 0.00001 -0.00001 0.00001 1.57731 D194 1.84055 0.00000 0.00005 -0.00021 -0.00016 1.84039 D195 -1.27570 0.00000 0.00019 -0.00046 -0.00026 -1.27596 D196 -2.43574 0.00000 0.00006 -0.00021 -0.00016 -2.43590 D197 0.73120 0.00000 0.00020 -0.00046 -0.00026 0.73094 D198 -0.40707 0.00000 0.00006 -0.00024 -0.00017 -0.40724 D199 2.75987 0.00000 0.00020 -0.00048 -0.00027 2.75960 D200 1.69459 0.00000 -0.00002 0.00003 0.00002 1.69461 D201 -0.40512 0.00000 -0.00001 0.00002 0.00001 -0.40512 D202 -2.48365 0.00000 -0.00001 0.00002 0.00001 -2.48364 D203 -0.38846 0.00000 -0.00001 0.00001 0.00000 -0.38845 D204 -2.48817 0.00000 0.00000 -0.00001 -0.00001 -2.48818 D205 1.71649 0.00000 0.00000 0.00000 -0.00001 1.71648 D206 -2.49137 0.00000 -0.00001 0.00001 0.00000 -2.49137 D207 1.69210 0.00000 0.00000 -0.00001 -0.00001 1.69209 D208 -0.38643 0.00000 0.00000 -0.00001 -0.00001 -0.38643 D209 1.10887 0.00000 0.00002 -0.00006 -0.00003 1.10884 D210 -0.99567 0.00000 0.00004 -0.00009 -0.00006 -0.99573 D211 -3.03197 0.00000 0.00003 -0.00007 -0.00004 -3.03201 D212 0.60140 0.00000 -0.00007 0.00019 0.00012 0.60152 D213 2.72552 0.00000 -0.00007 0.00019 0.00012 2.72564 D214 -1.51403 0.00000 -0.00007 0.00019 0.00012 -1.51391 D215 -0.66770 0.00000 -0.00003 0.00006 0.00003 -0.66766 D216 1.33694 0.00000 -0.00002 0.00002 0.00001 1.33694 D217 -2.94386 0.00000 -0.00001 0.00001 0.00000 -2.94386 D218 1.42749 0.00000 -0.00004 0.00009 0.00005 1.42754 D219 -2.85107 0.00000 -0.00003 0.00005 0.00003 -2.85104 D220 -0.84868 0.00000 -0.00002 0.00004 0.00002 -0.84866 D221 -2.75631 0.00000 -0.00003 0.00007 0.00004 -2.75627 D222 -0.75168 0.00000 -0.00002 0.00003 0.00001 -0.75166 D223 1.25071 0.00000 -0.00001 0.00002 0.00000 1.25072 D224 -2.84262 0.00000 0.00003 -0.00009 -0.00006 -2.84268 D225 -0.72059 0.00000 0.00002 -0.00006 -0.00004 -0.72063 D226 1.37298 0.00000 0.00003 -0.00009 -0.00006 1.37292 D227 -0.93546 0.00001 0.00009 -0.00018 -0.00009 -0.93555 D228 1.12218 0.00000 0.00007 -0.00014 -0.00007 1.12211 D229 -3.06503 0.00000 0.00008 -0.00018 -0.00010 -3.06513 D230 -2.94495 0.00001 0.00009 -0.00017 -0.00008 -2.94503 D231 -0.88732 0.00000 0.00006 -0.00012 -0.00006 -0.88738 D232 1.20866 0.00000 0.00008 -0.00017 -0.00009 1.20858 D233 1.30065 0.00001 0.00009 -0.00016 -0.00008 1.30058 D234 -2.92490 0.00000 0.00006 -0.00012 -0.00005 -2.92495 D235 -0.82892 0.00000 0.00008 -0.00016 -0.00008 -0.82900 D236 1.14910 0.00000 -0.00002 0.00006 0.00004 1.14915 D237 -1.07286 0.00000 0.00000 0.00000 0.00001 -1.07286 D238 -3.11831 0.00000 -0.00001 0.00003 0.00003 -3.11828 D239 3.13964 0.00000 0.00010 -0.00019 -0.00010 3.13954 D240 -0.02804 0.00000 -0.00005 0.00005 0.00001 -0.02803 D241 -3.02208 0.00000 0.00002 -0.00007 -0.00005 -3.02213 D242 -0.93068 0.00000 0.00003 -0.00007 -0.00005 -0.93072 D243 1.17753 0.00000 0.00003 -0.00008 -0.00005 1.17748 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003344 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-6.086395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 01:33:17 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728824 0.004882 0.076158 2 6 0 -5.422960 0.088615 0.643037 3 6 0 -5.817008 -0.354073 2.056089 4 6 0 -7.107635 0.371605 2.460962 5 6 0 -8.100275 0.311504 1.330342 6 1 0 -5.017973 -0.079771 2.748426 7 1 0 -7.518827 -0.136612 3.345317 8 1 0 -9.152877 0.496817 1.517940 9 1 0 -5.321012 1.178145 0.578204 10 8 0 -6.448158 -0.303817 -0.293358 11 8 0 -4.236265 -0.572908 0.325932 12 8 0 -5.945483 -1.765313 2.127163 13 1 0 -6.673688 -2.033333 1.540814 14 8 0 -6.719303 1.710895 2.792689 15 1 0 -7.511532 2.270343 2.770035 16 6 0 -8.740250 -0.090614 -1.041602 17 8 0 -8.424810 0.420720 -2.244118 18 8 0 -9.812659 -0.620014 -0.860537 19 6 0 -7.373698 1.393956 -2.413662 20 1 0 -7.280715 2.041167 -1.537596 21 1 0 -6.415573 0.914463 -2.609829 22 1 0 -7.675551 1.992663 -3.274469 23 6 0 -2.689077 0.182110 -1.370766 24 6 0 -1.286606 -1.263369 0.010032 25 6 0 -1.810071 -2.359310 -0.927947 26 6 0 -3.347232 -2.241139 -1.141670 27 6 0 -3.837552 -0.766092 -1.039482 28 1 0 -2.340491 -0.040072 -2.390419 29 1 0 -1.633206 -3.332736 -0.453076 30 1 0 -3.512043 -2.588253 -2.167607 31 1 0 -4.678377 -0.592203 -1.708713 32 1 0 -1.699251 -1.413798 1.014746 33 8 0 -1.617655 0.032567 -0.440393 34 8 0 0.128860 -1.306604 0.218850 35 8 0 -1.176393 -2.281540 -2.199019 36 1 0 -0.324818 -2.756262 -2.114348 37 8 0 -4.069251 -3.083047 -0.275773 38 1 0 -4.372853 -2.538820 0.477056 39 6 0 -3.110961 1.657116 -1.326731 40 8 0 -2.255620 2.501138 -0.752445 41 8 0 -4.158905 2.023492 -1.815870 42 6 0 1.955502 0.222260 0.083854 43 6 0 3.721312 -1.407605 0.161229 44 6 0 3.333062 -1.613218 -1.319112 45 6 0 1.812875 -1.723760 -1.532869 46 6 0 0.990663 -0.651775 -0.724989 47 1 0 2.570288 0.799680 -0.618878 48 1 0 3.791605 -2.552480 -1.656168 49 1 0 1.649882 -1.565538 -2.602452 50 1 0 0.405072 -0.028502 -1.396406 51 1 0 3.771537 -2.364453 0.692187 52 8 0 2.778082 -0.627866 0.886559 53 8 0 4.985562 -0.792712 0.148862 54 8 0 3.773043 -0.521722 -2.117544 55 1 0 4.671578 -0.303741 -1.812343 56 8 0 1.359135 -3.040046 -1.228560 57 1 0 0.965952 -2.978742 -0.335965 58 6 0 1.229589 1.235262 0.959824 59 8 0 1.716298 1.294258 2.202694 60 8 0 0.346090 1.954584 0.539003 61 6 0 1.103394 2.270040 3.073355 62 1 0 1.227146 3.273897 2.661167 63 1 0 0.039313 2.053373 3.189651 64 1 0 1.625611 2.170663 4.024043 65 6 0 7.311416 -0.754101 0.798610 66 6 0 6.778676 1.608007 0.774095 67 6 0 5.649346 1.469306 1.832388 68 6 0 5.585768 0.041863 2.397242 69 6 0 5.853197 -0.976126 1.286043 70 1 0 7.963254 -1.375989 1.420845 71 1 0 4.688254 1.712804 1.357257 72 1 0 6.416586 -0.053115 3.106270 73 1 0 5.735106 -2.001055 1.655678 74 1 0 6.370545 1.502920 -0.235094 75 8 0 7.764373 0.571828 0.977147 76 8 0 7.410383 2.828696 0.845788 77 1 0 7.424598 3.078579 1.788082 78 8 0 5.912410 2.391694 2.885252 79 1 0 5.375655 2.107736 3.643563 80 8 0 4.414002 -0.167736 3.160687 81 1 0 3.644249 -0.112708 2.559579 82 6 0 7.450776 -1.314154 -0.624462 83 8 0 7.504440 -0.358772 -1.567811 84 8 0 7.478864 -2.504423 -0.848407 85 1 0 -1.483950 2.023045 -0.373043 86 6 0 7.638125 -0.834312 -2.922688 87 1 0 7.789845 0.058215 -3.529193 88 1 0 8.490552 -1.511556 -3.006183 89 1 0 6.729434 -1.359183 -3.231193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386867 0.0225750 0.0213771 Leave Link 202 at Thu Mar 27 01:33:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7787.5163054158 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 01:33:17 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 01:33:20 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 01:33:20 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106319.chk" B after Tr= -0.000004 -0.000020 -0.000003 Rot= 1.000000 0.000004 0.000000 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 01:33:22 2014, MaxMem= 1048576000 cpu: 14.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96774179958 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96774179958 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.384 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=8.25D-05 OVMax= 1.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 E= -2856.96774387122 Delta-E= -0.000002071636 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96774387122 IErMin= 2 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-01 0.104D+01 Coeff: -0.380D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=6.06D-05 DE=-2.07D-06 OVMax= 5.77D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.06D+00 E= -2856.96774383755 Delta-E= 0.000000033668 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96774387122 IErMin= 2 ErrMin= 3.26D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.684D+00 0.363D+00 Coeff: -0.476D-01 0.684D+00 0.363D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=4.86D-05 DE= 3.37D-08 OVMax= 4.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.08D+00 4.20D-01 E= -2856.96774390469 Delta-E= -0.000000067143 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96774390469 IErMin= 4 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.265D+00 0.189D+00 0.567D+00 Coeff: -0.205D-01 0.265D+00 0.189D+00 0.567D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=8.01D-06 DE=-6.71D-08 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 1.08D+00 4.40D-01 6.59D-01 E= -2856.96774390646 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96774390646 IErMin= 5 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.698D-01 0.676D-01 0.370D+00 0.499D+00 Coeff: -0.603D-02 0.698D-01 0.676D-01 0.370D+00 0.499D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=2.53D-06 DE=-1.76D-09 OVMax= 3.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.08D+00 4.49D-01 7.51D-01 6.47D-01 E= -2856.96774390693 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96774390693 IErMin= 6 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03 0.531D-02 0.111D-01 0.101D+00 0.196D+00 0.687D+00 Coeff: -0.698D-03 0.531D-02 0.111D-01 0.101D+00 0.196D+00 0.687D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=4.58D-07 DE=-4.71D-10 OVMax= 6.21D-07 SCF Done: E(RB3LYP) = -2856.96774391 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0086 KE= 2.832483987567D+03 PE=-2.226586990594D+04 EE= 8.788901869048D+03 Leave Link 502 at Thu Mar 27 01:35:18 2014, MaxMem= 1048576000 cpu: 925.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 01:35:19 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 01:35:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 01:36:14 2014, MaxMem= 1048576000 cpu: 438.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.05374193D-01 5.08670206D-01 1.25166576D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000479 0.000000052 0.000000819 2 6 0.000000779 0.000002741 0.000001978 3 6 -0.000001723 0.000001845 -0.000000938 4 6 -0.000001378 -0.000002759 0.000000137 5 6 0.000002127 -0.000003080 0.000003676 6 1 0.000003106 -0.000004095 0.000001979 7 1 -0.000001676 -0.000004728 0.000002842 8 1 -0.000001037 -0.000003044 0.000001541 9 1 0.000000033 -0.000001660 0.000002350 10 8 -0.000004736 0.000001801 -0.000006142 11 8 0.000003055 0.000003459 -0.000002107 12 8 -0.000000265 -0.000005505 0.000000335 13 1 0.000000889 -0.000004779 -0.000000408 14 8 0.000000495 -0.000004498 0.000001464 15 1 -0.000000638 -0.000005920 0.000003483 16 6 0.000010082 -0.000014395 -0.000003677 17 8 0.000000675 0.000003156 -0.000000595 18 8 -0.000006458 0.000002920 0.000002434 19 6 -0.000005582 0.000000267 0.000008130 20 1 -0.000000461 -0.000001876 0.000005999 21 1 0.000004808 -0.000004757 0.000003410 22 1 -0.000000898 0.000001911 0.000000992 23 6 -0.000001363 0.000002927 -0.000006928 24 6 -0.000006731 0.000001797 0.000002893 25 6 0.000000591 0.000004023 -0.000013786 26 6 0.000000406 -0.000001666 0.000001523 27 6 -0.000000649 -0.000000184 0.000001747 28 1 0.000002381 -0.000003837 -0.000001449 29 1 -0.000000947 -0.000004588 0.000000642 30 1 0.000000595 -0.000000645 -0.000003328 31 1 -0.000001259 0.000001427 -0.000000461 32 1 -0.000000916 0.000001256 0.000000244 33 8 0.000003750 0.000005475 0.000001610 34 8 0.000010928 -0.000003988 -0.000011042 35 8 -0.000028411 0.000009781 0.000000480 36 1 0.000016216 0.000002494 -0.000012726 37 8 0.000003842 -0.000002731 -0.000005449 38 1 0.000000872 -0.000002971 0.000000269 39 6 -0.000025607 -0.000020251 0.000026849 40 8 0.000020696 0.000009795 -0.000007384 41 8 0.000006729 0.000010281 -0.000008106 42 6 0.000022409 0.000007705 -0.000007458 43 6 0.000004904 0.000000877 0.000003362 44 6 0.000001517 0.000001266 -0.000001988 45 6 -0.000003437 0.000012816 -0.000007568 46 6 0.000000951 -0.000011531 0.000003905 47 1 0.000004665 -0.000000377 -0.000005591 48 1 0.000001680 -0.000000659 -0.000000982 49 1 -0.000001885 0.000004955 -0.000002352 50 1 -0.000000520 0.000001542 -0.000001251 51 1 -0.000001195 -0.000003364 -0.000002003 52 8 -0.000000095 0.000004818 -0.000007699 53 8 -0.000003358 0.000008225 -0.000006972 54 8 -0.000003755 0.000006711 0.000008057 55 1 -0.000002290 0.000005727 0.000001683 56 8 0.000010416 -0.000006871 0.000011148 57 1 0.000007496 0.000001112 0.000007544 58 6 -0.000048653 -0.000039748 0.000016426 59 8 0.000012259 0.000010554 -0.000004383 60 8 0.000006621 0.000015732 -0.000013333 61 6 0.000000373 -0.000001930 0.000000414 62 1 -0.000000927 0.000000072 0.000003006 63 1 -0.000002181 -0.000003930 0.000000264 64 1 0.000001848 -0.000002953 0.000002681 65 6 -0.000008085 0.000006854 -0.000000421 66 6 -0.000003553 -0.000000692 0.000000057 67 6 0.000001815 -0.000001833 -0.000001449 68 6 0.000002700 -0.000002202 -0.000004593 69 6 -0.000006613 0.000006596 0.000002122 70 1 0.000003415 0.000001129 -0.000005301 71 1 -0.000003610 0.000000319 -0.000001080 72 1 0.000004050 -0.000001232 -0.000001118 73 1 0.000000741 -0.000002105 0.000002051 74 1 -0.000001607 0.000000501 -0.000000774 75 8 -0.000000942 0.000000591 0.000003108 76 8 0.000002512 0.000003352 -0.000000999 77 1 -0.000000065 0.000001767 0.000001995 78 8 -0.000003620 -0.000002378 0.000006677 79 1 0.000000290 0.000000233 0.000000593 80 8 0.000001610 -0.000002423 0.000003367 81 1 -0.000002047 -0.000003887 0.000003307 82 6 0.000033396 -0.000002220 0.000010835 83 8 -0.000007927 0.000000799 -0.000008431 84 8 -0.000010510 0.000003719 -0.000010404 85 1 -0.000010238 -0.000001603 0.000017871 86 6 -0.000000118 0.000004250 -0.000001690 87 1 -0.000000279 0.000006915 -0.000001628 88 1 0.000001737 0.000004035 -0.000001900 89 1 -0.000001734 0.000003314 -0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048653 RMS 0.000007547 Leave Link 716 at Thu Mar 27 01:36:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064507 RMS 0.000008966 Search for a local minimum. Step number 3 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89658D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.21D-08 DEPred=-6.09D-08 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.77D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00255 0.00309 0.00327 0.00331 0.00342 Eigenvalues --- 0.00457 0.00489 0.00585 0.00599 0.00624 Eigenvalues --- 0.00757 0.00865 0.00904 0.00968 0.01025 Eigenvalues --- 0.01107 0.01123 0.01129 0.01135 0.01144 Eigenvalues --- 0.01204 0.01224 0.01235 0.01286 0.01336 Eigenvalues --- 0.01357 0.01370 0.01387 0.01394 0.01427 Eigenvalues --- 0.01439 0.01501 0.01590 0.01598 0.01689 Eigenvalues --- 0.01765 0.01944 0.02198 0.02365 0.02427 Eigenvalues --- 0.02464 0.02536 0.02845 0.03009 0.03045 Eigenvalues --- 0.03168 0.03297 0.03388 0.03497 0.04308 Eigenvalues --- 0.04338 0.04379 0.04424 0.04430 0.04511 Eigenvalues --- 0.04544 0.04716 0.04735 0.04799 0.04913 Eigenvalues --- 0.04917 0.04999 0.05002 0.05137 0.05148 Eigenvalues --- 0.05227 0.05313 0.05409 0.05452 0.05620 Eigenvalues --- 0.05767 0.05930 0.05955 0.06073 0.06202 Eigenvalues --- 0.06234 0.06331 0.06470 0.06491 0.06703 Eigenvalues --- 0.06775 0.06819 0.06829 0.06914 0.07035 Eigenvalues --- 0.07054 0.07104 0.07262 0.07328 0.07365 Eigenvalues --- 0.07701 0.08170 0.08276 0.08958 0.09148 Eigenvalues --- 0.09279 0.09604 0.09946 0.10177 0.10204 Eigenvalues --- 0.10455 0.10604 0.10632 0.10666 0.10966 Eigenvalues --- 0.11224 0.11661 0.11846 0.12073 0.13267 Eigenvalues --- 0.13746 0.14353 0.15119 0.15632 0.15907 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.16162 0.16453 Eigenvalues --- 0.16638 0.16821 0.16887 0.17394 0.17602 Eigenvalues --- 0.18138 0.18783 0.19148 0.19241 0.19361 Eigenvalues --- 0.19525 0.19693 0.20041 0.20221 0.20310 Eigenvalues --- 0.20416 0.21435 0.23541 0.23955 0.24599 Eigenvalues --- 0.24838 0.24983 0.24983 0.24995 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25402 0.25590 Eigenvalues --- 0.26173 0.26582 0.27006 0.27217 0.27366 Eigenvalues --- 0.27891 0.28129 0.28244 0.28357 0.28503 Eigenvalues --- 0.28590 0.28840 0.28975 0.29952 0.30134 Eigenvalues --- 0.31092 0.31494 0.33643 0.33694 0.33749 Eigenvalues --- 0.33862 0.33930 0.33990 0.34071 0.34082 Eigenvalues --- 0.34102 0.34142 0.34159 0.34206 0.34254 Eigenvalues --- 0.34351 0.34383 0.34403 0.34443 0.34530 Eigenvalues --- 0.34556 0.34565 0.34594 0.34679 0.34839 Eigenvalues --- 0.34895 0.34942 0.34968 0.35113 0.35375 Eigenvalues --- 0.36872 0.37472 0.38494 0.38976 0.39051 Eigenvalues --- 0.39153 0.39278 0.39396 0.39964 0.40162 Eigenvalues --- 0.40481 0.40547 0.40627 0.41415 0.41664 Eigenvalues --- 0.41831 0.42083 0.42140 0.42147 0.42632 Eigenvalues --- 0.43126 0.44464 0.44652 0.46416 0.48929 Eigenvalues --- 0.49793 0.50451 0.51101 0.51737 0.51879 Eigenvalues --- 0.51915 0.52368 0.52635 0.52852 0.53057 Eigenvalues --- 0.53353 0.54342 0.55700 0.56290 0.56376 Eigenvalues --- 0.58344 0.60958 0.98013 0.98613 0.99105 Eigenvalues --- 1.00153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.41810296D-08. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -4.20D-08 SmlDif= 1.00D-05 RMS Error= 0.1844155544D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.16645 0.19491 0.63865 Iteration 1 RMS(Cart)= 0.00059398 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.91D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53883 0.00000 0.00000 0.00000 0.00000 2.53883 R2 2.58550 -0.00001 -0.00002 0.00002 0.00000 2.58550 R3 2.85436 -0.00001 -0.00001 0.00000 0.00000 2.85435 R4 2.89564 0.00000 0.00000 0.00000 0.00000 2.89564 R5 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R6 2.72663 0.00000 0.00005 -0.00005 0.00000 2.72662 R7 2.63643 0.00000 -0.00001 0.00001 0.00000 2.63643 R8 2.90074 0.00000 0.00001 0.00000 0.00000 2.90075 R9 2.06407 0.00000 0.00001 -0.00001 0.00000 2.06407 R10 2.68125 0.00000 0.00001 -0.00001 0.00000 2.68125 R11 2.84543 0.00000 -0.00001 0.00001 0.00000 2.84543 R12 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R13 2.70867 0.00000 0.00001 -0.00001 0.00000 2.70867 R14 2.05060 0.00000 0.00001 -0.00001 0.00000 2.05060 R15 2.71269 0.00000 0.00002 -0.00003 0.00000 2.71269 R16 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54027 -0.00001 0.00002 -0.00003 0.00000 2.54026 R19 2.28580 0.00000 0.00000 0.00000 0.00000 2.28580 R20 2.72591 0.00000 0.00001 -0.00001 0.00000 2.72590 R21 2.06579 0.00000 0.00001 -0.00001 0.00000 2.06579 R22 2.05833 0.00001 0.00001 -0.00001 0.00000 2.05833 R23 2.06193 0.00000 0.00001 -0.00001 0.00000 2.06193 R24 2.88320 0.00000 0.00000 0.00000 0.00000 2.88320 R25 2.07919 0.00000 0.00001 -0.00001 0.00000 2.07919 R26 2.69636 -0.00001 0.00000 0.00000 0.00000 2.69635 R27 2.90032 0.00000 0.00001 0.00000 0.00000 2.90033 R28 2.89992 0.00001 0.00002 -0.00002 0.00000 2.89992 R29 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R30 2.66708 -0.00001 0.00001 -0.00001 0.00000 2.66707 R31 2.70503 0.00002 0.00000 0.00001 0.00000 2.70503 R32 2.94125 0.00000 0.00001 -0.00001 0.00000 2.94124 R33 2.07383 0.00001 0.00001 -0.00001 0.00000 2.07383 R34 2.68795 0.00000 -0.00002 0.00002 0.00000 2.68795 R35 2.94374 0.00001 -0.00001 0.00002 0.00001 2.94375 R36 2.07026 0.00000 0.00001 -0.00001 0.00000 2.07026 R37 2.65901 0.00000 0.00000 0.00000 0.00000 2.65901 R38 2.05719 0.00000 0.00001 -0.00001 0.00000 2.05719 R39 2.71381 -0.00001 -0.00002 0.00001 0.00000 2.71381 R40 1.84934 0.00001 0.00001 -0.00001 0.00000 1.84934 R41 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R42 2.51680 0.00002 0.00001 -0.00001 0.00000 2.51681 R43 2.29248 0.00000 0.00000 0.00000 0.00000 2.29248 R44 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 R45 2.89633 -0.00001 0.00003 -0.00003 0.00000 2.89633 R46 2.07458 0.00001 0.00000 0.00000 0.00000 2.07458 R47 2.70151 0.00000 0.00000 0.00000 0.00000 2.70151 R48 2.87862 0.00000 0.00000 0.00000 0.00000 2.87862 R49 2.91804 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2.05832 0.00000 0.00001 -0.00001 0.00000 2.05832 R69 2.93564 0.00001 0.00002 -0.00001 0.00000 2.93565 R70 2.06907 0.00000 0.00001 -0.00001 0.00000 2.06907 R71 2.66922 0.00000 -0.00002 0.00002 0.00000 2.66922 R72 2.90195 0.00001 0.00001 -0.00001 0.00000 2.90196 R73 2.93645 0.00000 0.00002 -0.00002 0.00000 2.93645 R74 2.06670 0.00000 0.00001 -0.00001 0.00000 2.06670 R75 2.72965 0.00000 0.00000 0.00000 0.00000 2.72966 R76 2.60088 0.00000 0.00000 0.00000 0.00000 2.60088 R77 2.90348 0.00000 -0.00001 0.00000 0.00000 2.90348 R78 2.07761 0.00000 0.00001 0.00000 0.00000 2.07762 R79 2.69147 0.00000 0.00000 0.00000 0.00000 2.69147 R80 2.89232 -0.00001 -0.00004 0.00004 0.00000 2.89232 R81 2.07182 0.00000 0.00001 0.00000 0.00000 2.07182 R82 2.67235 0.00001 0.00003 -0.00003 0.00000 2.67235 R83 2.07100 0.00000 0.00001 0.00000 0.00000 2.07100 R84 1.84242 0.00000 0.00000 0.00000 0.00000 1.84242 R85 1.83583 0.00000 -0.00001 0.00001 0.00000 1.83583 R86 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 R87 2.53923 0.00000 -0.00001 0.00001 0.00000 2.53923 R88 2.28936 0.00000 0.00001 -0.00001 0.00000 2.28936 R89 2.72521 0.00000 0.00001 -0.00001 0.00000 2.72521 R90 2.05926 0.00000 0.00001 -0.00001 0.00000 2.05926 R91 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R92 2.06697 0.00000 0.00001 0.00000 0.00000 2.06697 A1 2.16810 0.00000 0.00000 0.00000 0.00000 2.16810 A2 2.11778 0.00001 0.00004 -0.00003 0.00001 2.11779 A3 1.99616 -0.00002 -0.00004 0.00003 -0.00001 1.99615 A4 1.94507 0.00000 0.00000 0.00001 0.00000 1.94508 A5 1.91471 0.00000 -0.00001 0.00001 0.00000 1.91472 A6 1.86644 0.00001 0.00003 -0.00002 0.00001 1.86645 A7 1.87341 0.00000 -0.00001 0.00001 0.00000 1.87341 A8 1.95921 0.00000 0.00002 -0.00002 0.00000 1.95921 A9 1.90487 -0.00001 -0.00002 0.00001 -0.00001 1.90487 A10 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A11 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A12 1.93567 0.00000 0.00000 0.00000 0.00000 1.93567 A13 1.90622 0.00000 0.00001 -0.00001 0.00000 1.90622 A14 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A15 1.85904 0.00000 -0.00002 0.00002 0.00000 1.85904 A16 1.91491 0.00000 0.00001 -0.00001 0.00000 1.91491 A17 1.88389 0.00000 0.00001 -0.00001 0.00000 1.88389 A18 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 A19 1.91652 0.00000 0.00001 -0.00001 0.00000 1.91652 A20 1.97107 0.00000 -0.00001 0.00001 0.00000 1.97107 A21 1.92515 0.00000 -0.00002 0.00001 0.00000 1.92515 A22 2.12681 0.00000 0.00000 0.00000 0.00000 2.12681 A23 2.05845 0.00000 0.00001 -0.00001 0.00000 2.05845 A24 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A25 2.01356 0.00000 0.00000 -0.00001 0.00000 2.01355 A26 2.11328 -0.00001 -0.00003 0.00002 -0.00001 2.11327 A27 1.88777 0.00000 0.00001 -0.00001 0.00000 1.88777 A28 1.88829 0.00000 -0.00002 0.00001 0.00000 1.88829 A29 2.07237 -0.00003 -0.00006 0.00004 -0.00002 2.07235 A30 2.10664 0.00002 0.00004 -0.00003 0.00001 2.10665 A31 2.10416 0.00001 0.00001 0.00000 0.00001 2.10417 A32 2.13268 -0.00003 -0.00008 0.00006 -0.00002 2.13266 A33 1.94684 0.00000 -0.00002 0.00002 0.00000 1.94683 A34 1.94457 0.00000 0.00001 -0.00001 -0.00001 1.94457 A35 1.83522 0.00000 0.00001 0.00000 0.00000 1.83522 A36 1.90725 0.00000 0.00000 -0.00001 0.00000 1.90725 A37 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A38 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A39 1.89042 0.00000 -0.00001 0.00001 0.00001 1.89043 A40 1.93748 0.00000 0.00001 0.00000 0.00001 1.93748 A41 1.96506 0.00000 -0.00002 0.00002 0.00000 1.96505 A42 1.92326 0.00000 -0.00001 -0.00001 -0.00001 1.92325 A43 1.88362 0.00000 0.00001 0.00000 0.00001 1.88363 A44 1.86338 -0.00001 0.00001 -0.00002 -0.00001 1.86337 A45 1.91104 0.00001 0.00001 0.00001 0.00002 1.91105 A46 1.96133 -0.00001 0.00000 -0.00001 -0.00001 1.96132 A47 1.98767 0.00004 0.00001 -0.00002 -0.00001 1.98767 A48 1.90723 -0.00001 -0.00001 -0.00001 -0.00002 1.90721 A49 1.80731 -0.00002 0.00001 0.00000 0.00000 1.80731 A50 1.88203 -0.00002 -0.00002 0.00003 0.00001 1.88204 A51 1.94615 0.00001 0.00000 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-1.05057 D180 1.05822 0.00000 -0.00002 0.00002 0.00000 1.05823 D181 -3.14005 0.00000 -0.00002 0.00002 0.00000 -3.14005 D182 -2.61920 0.00000 -0.00015 0.00006 -0.00009 -2.61929 D183 1.54925 0.00000 -0.00008 -0.00001 -0.00008 1.54917 D184 -0.55869 0.00000 -0.00010 0.00002 -0.00008 -0.55877 D185 1.63348 0.00000 -0.00015 0.00006 -0.00009 1.63339 D186 -0.48126 0.00000 -0.00007 -0.00001 -0.00008 -0.48134 D187 -2.58920 0.00000 -0.00010 0.00002 -0.00008 -2.58927 D188 -0.63530 -0.00001 -0.00019 0.00010 -0.00010 -0.63540 D189 -2.75004 -0.00001 -0.00011 0.00003 -0.00009 -2.75012 D190 1.42521 0.00000 -0.00014 0.00006 -0.00008 1.42513 D191 -0.63191 0.00000 0.00001 0.00004 0.00005 -0.63186 D192 -2.68013 0.00000 0.00000 0.00005 0.00005 -2.68008 D193 1.57731 0.00001 0.00000 0.00005 0.00006 1.57737 D194 1.84039 -0.00001 0.00017 -0.00028 -0.00011 1.84028 D195 -1.27596 0.00000 0.00037 -0.00026 0.00010 -1.27585 D196 -2.43590 0.00000 0.00018 -0.00028 -0.00010 -2.43600 D197 0.73094 0.00001 0.00037 -0.00026 0.00011 0.73105 D198 -0.40724 -0.00001 0.00019 -0.00030 -0.00010 -0.40734 D199 2.75960 0.00000 0.00039 -0.00028 0.00011 2.75971 D200 1.69461 0.00000 -0.00003 0.00000 -0.00003 1.69457 D201 -0.40512 0.00000 -0.00001 -0.00001 -0.00002 -0.40514 D202 -2.48364 0.00000 -0.00002 -0.00002 -0.00003 -2.48368 D203 -0.38845 0.00000 -0.00001 -0.00002 -0.00003 -0.38848 D204 -2.48818 0.00000 0.00000 -0.00003 -0.00002 -2.48820 D205 1.71648 0.00000 0.00000 -0.00003 -0.00003 1.71645 D206 -2.49137 0.00000 -0.00001 -0.00002 -0.00003 -2.49140 D207 1.69209 0.00000 0.00001 -0.00003 -0.00002 1.69207 D208 -0.38643 0.00000 0.00001 -0.00004 -0.00003 -0.38647 D209 1.10884 0.00000 0.00005 -0.00003 0.00001 1.10885 D210 -0.99573 0.00000 0.00008 -0.00006 0.00001 -0.99571 D211 -3.03201 0.00000 0.00006 -0.00004 0.00002 -3.03199 D212 0.60152 0.00000 -0.00015 0.00016 0.00001 0.60153 D213 2.72564 0.00000 -0.00016 0.00017 0.00001 2.72566 D214 -1.51391 0.00000 -0.00015 0.00016 0.00001 -1.51389 D215 -0.66766 0.00000 -0.00005 0.00004 -0.00001 -0.66767 D216 1.33694 0.00000 -0.00002 -0.00001 -0.00003 1.33692 D217 -2.94386 0.00000 0.00000 -0.00002 -0.00003 -2.94389 D218 1.42754 0.00000 -0.00007 0.00006 -0.00001 1.42752 D219 -2.85104 0.00000 -0.00004 0.00001 -0.00003 -2.85107 D220 -0.84866 0.00000 -0.00003 0.00000 -0.00003 -0.84869 D221 -2.75627 0.00000 -0.00006 0.00005 -0.00001 -2.75628 D222 -0.75166 0.00000 -0.00003 0.00000 -0.00003 -0.75169 D223 1.25072 0.00000 -0.00001 -0.00001 -0.00003 1.25069 D224 -2.84268 0.00000 0.00007 -0.00008 0.00000 -2.84268 D225 -0.72063 0.00000 0.00005 -0.00006 -0.00001 -0.72064 D226 1.37292 0.00000 0.00007 -0.00009 -0.00001 1.37291 D227 -0.93555 0.00001 0.00015 -0.00005 0.00010 -0.93545 D228 1.12211 0.00000 0.00011 -0.00004 0.00007 1.12218 D229 -3.06513 0.00000 0.00014 -0.00008 0.00007 -3.06506 D230 -2.94503 0.00001 0.00013 -0.00003 0.00011 -2.94492 D231 -0.88738 0.00000 0.00010 -0.00001 0.00008 -0.88729 D232 1.20858 0.00000 0.00013 -0.00005 0.00008 1.20866 D233 1.30058 0.00001 0.00013 -0.00002 0.00011 1.30069 D234 -2.92495 0.00000 0.00009 -0.00001 0.00009 -2.92487 D235 -0.82900 0.00000 0.00013 -0.00005 0.00008 -0.82892 D236 1.14915 0.00000 -0.00005 0.00007 0.00002 1.14916 D237 -1.07286 0.00000 0.00000 0.00002 0.00002 -1.07284 D238 -3.11828 0.00000 -0.00003 0.00005 0.00002 -3.11826 D239 3.13954 0.00000 0.00016 -0.00006 0.00010 3.13964 D240 -0.02803 -0.00001 -0.00004 -0.00008 -0.00012 -0.02815 D241 -3.02213 0.00000 0.00006 -0.00007 -0.00001 -3.02214 D242 -0.93072 0.00000 0.00006 -0.00007 -0.00001 -0.93073 D243 1.17748 0.00000 0.00007 -0.00008 -0.00001 1.17747 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-8.403402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 01:36:14 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728748 0.005043 0.076191 2 6 0 -5.422918 0.088344 0.643252 3 6 0 -5.817102 -0.354790 2.056127 4 6 0 -7.107686 0.370874 2.461165 5 6 0 -8.100253 0.311276 1.330454 6 1 0 -5.018085 -0.080805 2.748610 7 1 0 -7.518994 -0.137613 3.345311 8 1 0 -9.152847 0.496654 1.518038 9 1 0 -5.320860 1.177887 0.578796 10 8 0 -6.448090 -0.303665 -0.293345 11 8 0 -4.236267 -0.573182 0.325986 12 8 0 -5.945719 -1.766043 2.126709 13 1 0 -6.673908 -2.033794 1.540219 14 8 0 -6.719241 1.710006 2.793393 15 1 0 -7.511414 2.269539 2.770894 16 6 0 -8.740085 -0.089907 -1.041693 17 8 0 -8.424421 0.421774 -2.244001 18 8 0 -9.812652 -0.619076 -0.860882 19 6 0 -7.373037 1.394794 -2.413089 20 1 0 -7.279961 2.041652 -1.536772 21 1 0 -6.415021 0.915113 -2.609341 22 1 0 -7.674647 1.993901 -3.273702 23 6 0 -2.689052 0.182300 -1.370476 24 6 0 -1.286588 -1.263603 0.009883 25 6 0 -1.810070 -2.359256 -0.928423 26 6 0 -3.347234 -2.241014 -1.142084 27 6 0 -3.837538 -0.765987 -1.039476 28 1 0 -2.340461 -0.039578 -2.390194 29 1 0 -1.633191 -3.332831 -0.453863 30 1 0 -3.512063 -2.587837 -2.168117 31 1 0 -4.678353 -0.591892 -1.708666 32 1 0 -1.699233 -1.414305 1.014557 33 8 0 -1.617624 0.032468 -0.440159 34 8 0 0.128881 -1.306927 0.218681 35 8 0 -1.176425 -2.281070 -2.199489 36 1 0 -0.324825 -2.755782 -2.115003 37 8 0 -4.069241 -3.083167 -0.276415 38 1 0 -4.372824 -2.539157 0.476578 39 6 0 -3.110921 1.657297 -1.325984 40 8 0 -2.255733 2.501073 -0.751104 41 8 0 -4.158618 2.023923 -1.815464 42 6 0 1.955452 0.222047 0.083516 43 6 0 3.721331 -1.407701 0.161401 44 6 0 3.333220 -1.613582 -1.318937 45 6 0 1.813061 -1.724316 -1.532785 46 6 0 0.990716 -0.652213 -0.725208 47 1 0 2.570282 0.799319 -0.619302 48 1 0 3.791893 -2.552845 -1.655817 49 1 0 1.650119 -1.566366 -2.602416 50 1 0 0.405143 -0.029113 -1.396799 51 1 0 3.771544 -2.364453 0.692533 52 8 0 2.778001 -0.627857 0.886488 53 8 0 4.985557 -0.792760 0.149023 54 8 0 3.773132 -0.522143 -2.117484 55 1 0 4.671613 -0.304005 -1.812237 56 8 0 1.359426 -3.040566 -1.228159 57 1 0 0.966223 -2.979074 -0.335586 58 6 0 1.229421 1.235237 0.959171 59 8 0 1.716137 1.294677 2.202016 60 8 0 0.346135 1.954623 0.538012 61 6 0 1.103316 2.270850 3.072298 62 1 0 1.227147 3.274536 2.659718 63 1 0 0.039218 2.054312 3.188679 64 1 0 1.625529 2.171800 4.023023 65 6 0 7.311369 -0.753876 0.798862 66 6 0 6.778320 1.608157 0.773893 67 6 0 5.649016 1.469515 1.832223 68 6 0 5.585622 0.042161 2.397319 69 6 0 5.853151 -0.975963 1.286271 70 1 0 7.963253 -1.375556 1.421257 71 1 0 4.687889 1.712812 1.357059 72 1 0 6.416480 -0.052602 3.106331 73 1 0 5.735131 -2.000850 1.656046 74 1 0 6.370198 1.502814 -0.235272 75 8 0 7.764155 0.572146 0.977148 76 8 0 7.409870 2.828944 0.845335 77 1 0 7.424069 3.079016 1.787578 78 8 0 5.911979 2.392114 2.884928 79 1 0 5.375259 2.108225 3.643290 80 8 0 4.413915 -0.167463 3.160847 81 1 0 3.644125 -0.112647 2.559766 82 6 0 7.450877 -1.314214 -0.624085 83 8 0 7.504352 -0.359032 -1.567647 84 8 0 7.479013 -2.504528 -0.847789 85 1 0 -1.484272 2.022800 -0.371504 86 6 0 7.638036 -0.834851 -2.922426 87 1 0 7.789583 0.057566 -3.529137 88 1 0 8.490565 -1.511980 -3.005818 89 1 0 6.729411 -1.359933 -3.230766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386852 0.0225756 0.0213777 Leave Link 202 at Thu Mar 27 01:36:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7787.5695378274 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 01:36:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 01:36:17 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 01:36:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106319.chk" B after Tr= -0.000013 0.000027 0.000001 Rot= 1.000000 -0.000008 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 01:36:19 2014, MaxMem= 1048576000 cpu: 14.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96774246328 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96774246328 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.384 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.05D-04 OVMax= 1.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 E= -2856.96774396430 Delta-E= -0.000001501014 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96774396430 IErMin= 2 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.105D+01 Coeff: -0.533D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=3.30D-05 DE=-1.50D-06 OVMax= 3.42D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.07D+00 E= -2856.96774396080 Delta-E= 0.000000003500 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96774396430 IErMin= 2 ErrMin= 1.94D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.659D+00 0.389D+00 Coeff: -0.473D-01 0.659D+00 0.389D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.90D-05 DE= 3.50D-09 OVMax= 2.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.08D+00 4.73D-01 E= -2856.96774398535 Delta-E= -0.000000024549 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96774398535 IErMin= 4 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.224D+00 0.213D+00 0.581D+00 Coeff: -0.180D-01 0.224D+00 0.213D+00 0.581D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=7.67D-06 DE=-2.45D-08 OVMax= 8.88D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.08D+00 5.16D-01 6.85D-01 E= -2856.96774398639 Delta-E= -0.000000001040 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96774398639 IErMin= 5 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.654D-01 0.909D-01 0.377D+00 0.472D+00 Coeff: -0.586D-02 0.654D-01 0.909D-01 0.377D+00 0.472D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.12D-06 DE=-1.04D-09 OVMax= 2.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.08D+00 5.26D-01 7.62D-01 6.14D-01 E= -2856.96774398673 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 7.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96774398673 IErMin= 6 ErrMin= 7.02D-08 ErrMax= 7.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03-0.706D-03 0.114D-01 0.840D-01 0.190D+00 0.716D+00 Coeff: -0.244D-03-0.706D-03 0.114D-01 0.840D-01 0.190D+00 0.716D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=3.87D-07 DE=-3.44D-10 OVMax= 6.65D-07 SCF Done: E(RB3LYP) = -2856.96774399 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0086 KE= 2.832483964224D+03 PE=-2.226597584624D+04 EE= 8.788954600197D+03 Leave Link 502 at Thu Mar 27 01:38:15 2014, MaxMem= 1048576000 cpu: 927.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 01:38:16 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 01:38:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 01:39:13 2014, MaxMem= 1048576000 cpu: 455.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.05431635D-01 5.07984397D-01 1.25243714D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001143 -0.000001840 -0.000001117 2 6 -0.000001171 -0.000000832 -0.000000201 3 6 -0.000002425 0.000000101 0.000000043 4 6 -0.000000729 -0.000003175 -0.000000024 5 6 0.000002552 -0.000003195 0.000003128 6 1 0.000002647 -0.000003853 0.000002137 7 1 -0.000001221 -0.000005037 0.000002550 8 1 -0.000000994 -0.000003258 0.000001337 9 1 0.000000147 -0.000000214 0.000003433 10 8 -0.000002560 -0.000001135 -0.000000215 11 8 0.000004275 0.000001278 -0.000000379 12 8 0.000000655 -0.000004171 0.000000226 13 1 0.000001705 -0.000004049 -0.000000967 14 8 0.000000454 -0.000004245 0.000001099 15 1 -0.000000716 -0.000005380 0.000003599 16 6 0.000003775 -0.000003078 0.000000625 17 8 -0.000000268 -0.000001154 -0.000000169 18 8 -0.000004166 -0.000001911 0.000001345 19 6 -0.000002950 0.000000647 0.000005163 20 1 -0.000000298 -0.000000922 0.000004048 21 1 0.000001837 -0.000001350 0.000001592 22 1 -0.000000928 0.000001632 0.000001237 23 6 -0.000001130 0.000004433 -0.000002628 24 6 0.000000201 -0.000002386 0.000002273 25 6 -0.000001978 0.000002150 -0.000001176 26 6 0.000000521 -0.000000218 -0.000000566 27 6 0.000000865 -0.000000961 0.000000651 28 1 -0.000000473 0.000000244 -0.000000304 29 1 -0.000000031 -0.000002713 -0.000002859 30 1 -0.000000371 -0.000000650 -0.000003492 31 1 -0.000000863 0.000000700 -0.000000972 32 1 0.000001294 -0.000002593 -0.000000149 33 8 0.000006728 -0.000001468 0.000003924 34 8 0.000001930 0.000002022 -0.000002025 35 8 0.000002652 0.000000306 -0.000002004 36 1 -0.000002423 -0.000003976 -0.000001423 37 8 0.000005294 -0.000001716 -0.000004347 38 1 -0.000000864 -0.000002415 -0.000001109 39 6 -0.000004847 -0.000003389 0.000006763 40 8 -0.000002352 0.000003647 0.000002007 41 8 -0.000001168 0.000002517 -0.000000144 42 6 0.000007365 0.000001475 -0.000000340 43 6 0.000002284 0.000000526 0.000001454 44 6 -0.000000997 0.000002598 -0.000002785 45 6 -0.000000087 0.000003243 0.000003672 46 6 -0.000000298 -0.000005790 -0.000001569 47 1 0.000000453 0.000002125 -0.000001442 48 1 0.000001692 0.000000387 -0.000001610 49 1 0.000000966 0.000006154 -0.000004138 50 1 -0.000001921 0.000002829 -0.000002418 51 1 -0.000000781 -0.000002594 -0.000002020 52 8 0.000002711 0.000001521 -0.000002251 53 8 -0.000002557 0.000006199 -0.000003778 54 8 0.000000629 0.000005396 0.000004916 55 1 -0.000000503 0.000004964 0.000000484 56 8 -0.000003237 0.000005090 -0.000003704 57 1 0.000000139 -0.000000380 -0.000001157 58 6 -0.000001134 -0.000003915 0.000006572 59 8 0.000001700 -0.000001497 0.000002081 60 8 -0.000004283 0.000000337 -0.000002285 61 6 0.000000088 -0.000002067 0.000000186 62 1 -0.000000559 -0.000000536 0.000002341 63 1 -0.000002120 -0.000003191 0.000001817 64 1 0.000000823 -0.000002929 0.000002953 65 6 0.000000762 0.000005389 -0.000001266 66 6 -0.000003065 -0.000000289 0.000000497 67 6 -0.000000147 -0.000001172 -0.000001460 68 6 0.000005197 -0.000001188 -0.000006321 69 6 -0.000005885 0.000005694 -0.000000735 70 1 0.000002514 0.000000585 -0.000003130 71 1 -0.000002112 0.000000471 -0.000000152 72 1 0.000002521 -0.000001103 -0.000000293 73 1 0.000000506 -0.000002112 0.000000454 74 1 -0.000001587 0.000000972 -0.000000003 75 8 -0.000000299 0.000001043 0.000001685 76 8 0.000001663 0.000002971 0.000000150 77 1 0.000000002 0.000001432 0.000002157 78 8 -0.000002758 -0.000001622 0.000005598 79 1 0.000000733 0.000000134 0.000000518 80 8 -0.000005217 -0.000004511 0.000000309 81 1 -0.000000437 0.000000247 -0.000000385 82 6 0.000004536 -0.000000167 0.000007267 83 8 0.000000452 0.000002362 -0.000006479 84 8 -0.000000016 0.000002788 -0.000007818 85 1 0.000000918 0.000001139 -0.000000720 86 6 -0.000000129 0.000003832 -0.000001988 87 1 -0.000000062 0.000006779 -0.000001517 88 1 0.000001613 0.000004202 -0.000002244 89 1 -0.000001539 0.000003787 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007818 RMS 0.000002712 Leave Link 716 at Thu Mar 27 01:39:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010790 RMS 0.000002547 Search for a local minimum. Step number 4 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25471D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.98D-08 DEPred=-8.40D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.63D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00215 0.00308 0.00329 0.00333 0.00348 Eigenvalues --- 0.00441 0.00476 0.00576 0.00599 0.00618 Eigenvalues --- 0.00788 0.00860 0.00866 0.00942 0.01025 Eigenvalues --- 0.01107 0.01125 0.01131 0.01135 0.01162 Eigenvalues --- 0.01202 0.01224 0.01270 0.01322 0.01336 Eigenvalues --- 0.01360 0.01370 0.01387 0.01423 0.01437 Eigenvalues --- 0.01487 0.01506 0.01596 0.01630 0.01679 Eigenvalues --- 0.01774 0.01962 0.02268 0.02377 0.02426 Eigenvalues --- 0.02472 0.02538 0.02933 0.03015 0.03040 Eigenvalues --- 0.03164 0.03327 0.03471 0.03623 0.04302 Eigenvalues --- 0.04354 0.04423 0.04427 0.04447 0.04520 Eigenvalues --- 0.04586 0.04730 0.04737 0.04803 0.04913 Eigenvalues --- 0.04939 0.04990 0.05032 0.05144 0.05157 Eigenvalues --- 0.05214 0.05340 0.05426 0.05529 0.05668 Eigenvalues --- 0.05776 0.05943 0.05988 0.06069 0.06218 Eigenvalues --- 0.06327 0.06338 0.06479 0.06528 0.06773 Eigenvalues --- 0.06812 0.06819 0.06895 0.07035 0.07046 Eigenvalues --- 0.07083 0.07226 0.07254 0.07363 0.07432 Eigenvalues --- 0.07691 0.08177 0.08426 0.08993 0.09166 Eigenvalues --- 0.09264 0.09604 0.09942 0.10180 0.10204 Eigenvalues --- 0.10504 0.10601 0.10631 0.10666 0.10975 Eigenvalues --- 0.11233 0.11713 0.11984 0.13095 0.13254 Eigenvalues --- 0.13740 0.14352 0.15239 0.15577 0.15911 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16101 0.16147 0.16492 Eigenvalues --- 0.16773 0.16880 0.17206 0.17575 0.17764 Eigenvalues --- 0.18099 0.19138 0.19216 0.19315 0.19472 Eigenvalues --- 0.19662 0.19856 0.20024 0.20191 0.20353 Eigenvalues --- 0.21426 0.21643 0.23564 0.24290 0.24615 Eigenvalues --- 0.24838 0.24983 0.24984 0.24997 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25396 0.25522 0.26175 Eigenvalues --- 0.26421 0.26775 0.27219 0.27246 0.27854 Eigenvalues --- 0.28005 0.28132 0.28244 0.28499 0.28605 Eigenvalues --- 0.28774 0.28886 0.29359 0.30041 0.30716 Eigenvalues --- 0.31061 0.31503 0.33652 0.33715 0.33764 Eigenvalues --- 0.33882 0.33923 0.34003 0.34071 0.34095 Eigenvalues --- 0.34111 0.34152 0.34173 0.34230 0.34283 Eigenvalues --- 0.34379 0.34397 0.34443 0.34478 0.34556 Eigenvalues --- 0.34562 0.34581 0.34653 0.34729 0.34856 Eigenvalues --- 0.34903 0.34966 0.35071 0.35351 0.35421 Eigenvalues --- 0.36885 0.37092 0.38549 0.38998 0.39068 Eigenvalues --- 0.39211 0.39285 0.39859 0.40120 0.40408 Eigenvalues --- 0.40483 0.40582 0.40913 0.41425 0.41675 Eigenvalues --- 0.41873 0.42076 0.42129 0.42283 0.42650 Eigenvalues --- 0.43420 0.44479 0.44841 0.46603 0.48929 Eigenvalues --- 0.49866 0.50478 0.51177 0.51741 0.51884 Eigenvalues --- 0.51915 0.52371 0.52637 0.52853 0.53073 Eigenvalues --- 0.53354 0.54347 0.55694 0.56300 0.56516 Eigenvalues --- 0.58384 0.61407 0.98177 0.98619 0.99071 Eigenvalues --- 1.00186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.47621858D-09. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -4.20D-08 SmlDif= 1.00D-05 RMS Error= 0.6180494004D-05 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.56000 0.05555 0.05882 0.32562 Iteration 1 RMS(Cart)= 0.00031631 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.48D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53883 0.00000 0.00000 0.00000 0.00000 2.53883 R2 2.58550 0.00000 -0.00001 0.00001 0.00001 2.58551 R3 2.85435 0.00000 0.00000 0.00000 0.00000 2.85435 R4 2.89564 0.00000 0.00000 0.00000 0.00000 2.89564 R5 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R6 2.72662 0.00000 0.00002 -0.00005 -0.00003 2.72660 R7 2.63643 0.00000 0.00000 0.00002 0.00001 2.63644 R8 2.90075 0.00000 0.00000 0.00000 0.00000 2.90075 R9 2.06407 0.00000 0.00001 -0.00001 0.00000 2.06407 R10 2.68125 0.00000 0.00001 -0.00001 0.00000 2.68125 R11 2.84543 0.00000 0.00000 0.00001 0.00001 2.84544 R12 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R13 2.70867 0.00000 0.00000 -0.00001 -0.00001 2.70866 R14 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R15 2.71269 0.00000 0.00001 -0.00002 -0.00001 2.71268 R16 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54026 0.00000 0.00001 -0.00003 -0.00002 2.54025 R19 2.28580 0.00000 0.00000 0.00000 0.00000 2.28580 R20 2.72590 0.00000 0.00001 -0.00001 -0.00001 2.72590 R21 2.06579 0.00000 0.00000 -0.00001 0.00000 2.06579 R22 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R23 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R24 2.88320 0.00000 0.00000 -0.00001 -0.00001 2.88319 R25 2.07919 0.00000 0.00000 -0.00001 0.00000 2.07919 R26 2.69635 0.00001 0.00000 0.00001 0.00001 2.69636 R27 2.90033 0.00000 0.00000 0.00000 0.00001 2.90033 R28 2.89992 0.00001 0.00001 -0.00001 0.00000 2.89992 R29 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R30 2.66707 0.00000 0.00000 0.00000 0.00000 2.66707 R31 2.70503 0.00000 0.00000 0.00001 0.00000 2.70503 R32 2.94124 0.00000 0.00001 -0.00001 -0.00001 2.94124 R33 2.07383 0.00000 0.00001 -0.00001 0.00000 2.07383 R34 2.68795 0.00000 -0.00001 0.00002 0.00001 2.68796 R35 2.94375 0.00001 -0.00001 0.00003 0.00002 2.94377 R36 2.07026 0.00000 0.00000 -0.00001 0.00000 2.07026 R37 2.65901 0.00000 0.00000 0.00000 0.00000 2.65901 R38 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R39 2.71381 0.00000 -0.00001 0.00001 0.00001 2.71381 R40 1.84934 0.00000 0.00000 0.00000 0.00000 1.84934 R41 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R42 2.51681 0.00000 0.00000 -0.00001 0.00000 2.51680 R43 2.29248 0.00000 0.00000 0.00000 0.00000 2.29248 R44 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 R45 2.89633 0.00000 0.00002 -0.00003 -0.00002 2.89631 R46 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R47 2.70151 0.00000 0.00000 0.00000 0.00000 2.70150 R48 2.87862 0.00000 0.00000 0.00000 0.00000 2.87862 R49 2.91803 0.00000 0.00001 -0.00003 -0.00002 2.91801 R50 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R51 2.68832 0.00000 0.00000 0.00000 0.00000 2.68831 R52 2.65678 0.00000 0.00000 -0.00001 -0.00001 2.65677 R53 2.90851 0.00000 0.00000 0.00000 0.00000 2.90851 R54 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 R55 2.68743 0.00000 0.00000 -0.00001 -0.00001 2.68742 R56 2.97465 -0.00001 -0.00002 0.00002 0.00000 2.97465 R57 2.06630 0.00000 0.00001 -0.00001 0.00000 2.06630 R58 2.69317 0.00000 0.00000 0.00000 0.00000 2.69317 R59 2.05467 0.00000 0.00000 -0.00001 0.00000 2.05467 R60 2.72515 0.00000 0.00001 -0.00002 -0.00002 2.72513 R61 1.83996 0.00000 0.00000 0.00000 0.00000 1.83996 R62 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R63 2.52481 0.00000 0.00000 -0.00001 0.00000 2.52481 R64 2.29513 0.00000 0.00000 0.00000 0.00000 2.29513 R65 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R66 2.06400 0.00000 0.00000 0.00000 0.00000 2.06399 R67 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R68 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 R69 2.93565 0.00001 0.00001 -0.00001 0.00000 2.93565 R70 2.06907 0.00000 0.00000 -0.00001 0.00000 2.06906 R71 2.66922 0.00000 -0.00001 0.00002 0.00001 2.66924 R72 2.90196 0.00000 0.00000 0.00000 0.00000 2.90196 R73 2.93645 0.00000 0.00001 -0.00001 0.00000 2.93645 R74 2.06670 0.00000 0.00000 -0.00001 0.00000 2.06670 R75 2.72966 0.00000 0.00000 0.00000 0.00000 2.72966 R76 2.60088 0.00000 0.00000 0.00000 0.00000 2.60088 R77 2.90348 0.00000 0.00000 0.00000 0.00000 2.90348 R78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 R79 2.69147 0.00000 0.00000 0.00001 0.00000 2.69147 R80 2.89232 -0.00001 -0.00002 0.00002 0.00001 2.89232 R81 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R82 2.67235 0.00001 0.00002 -0.00003 -0.00001 2.67234 R83 2.07100 0.00000 0.00000 0.00000 0.00000 2.07101 R84 1.84242 0.00000 0.00000 0.00000 0.00000 1.84242 R85 1.83583 0.00000 0.00000 0.00001 0.00000 1.83583 R86 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 R87 2.53923 0.00000 -0.00001 0.00001 0.00001 2.53924 R88 2.28936 0.00000 0.00000 -0.00001 0.00000 2.28936 R89 2.72521 0.00000 0.00001 -0.00001 -0.00001 2.72520 R90 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R91 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R92 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 A1 2.16810 0.00000 0.00000 0.00000 0.00000 2.16810 A2 2.11779 0.00000 0.00001 -0.00002 0.00000 2.11779 A3 1.99615 0.00000 -0.00001 0.00002 0.00001 1.99616 A4 1.94508 0.00000 0.00000 0.00000 0.00000 1.94507 A5 1.91472 0.00000 -0.00001 0.00002 0.00001 1.91473 A6 1.86645 0.00000 0.00001 -0.00001 0.00000 1.86644 A7 1.87341 0.00000 0.00000 0.00001 0.00001 1.87342 A8 1.95921 0.00000 0.00001 -0.00002 -0.00001 1.95920 A9 1.90487 0.00000 -0.00001 0.00001 0.00000 1.90487 A10 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A11 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A12 1.93567 0.00000 0.00000 0.00000 0.00000 1.93567 A13 1.90622 0.00000 0.00000 -0.00001 0.00000 1.90622 A14 1.96153 0.00000 0.00000 0.00000 0.00000 1.96154 A15 1.85904 0.00000 -0.00001 0.00001 0.00000 1.85904 A16 1.91491 0.00000 0.00000 0.00000 0.00000 1.91492 A17 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A18 1.84936 0.00000 0.00000 0.00000 0.00000 1.84935 A19 1.91652 0.00000 0.00000 -0.00001 0.00000 1.91652 A20 1.97107 0.00000 0.00000 0.00000 0.00000 1.97107 A21 1.92515 0.00000 -0.00001 0.00001 0.00000 1.92515 A22 2.12681 0.00000 0.00000 0.00000 0.00000 2.12681 A23 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05845 A24 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A25 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A26 2.11327 0.00000 -0.00001 0.00002 0.00001 2.11328 A27 1.88777 0.00000 0.00000 0.00000 0.00000 1.88778 A28 1.88829 0.00000 -0.00001 0.00001 0.00000 1.88829 A29 2.07235 -0.00001 -0.00002 0.00002 0.00000 2.07235 A30 2.10665 0.00001 0.00002 -0.00002 -0.00001 2.10665 A31 2.10417 0.00000 0.00000 0.00001 0.00001 2.10418 A32 2.13266 -0.00001 -0.00003 0.00003 0.00001 2.13266 A33 1.94683 0.00000 -0.00001 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1.54917 0.00000 0.00000 -0.00013 -0.00013 1.54904 D184 -0.55877 0.00000 -0.00001 -0.00009 -0.00011 -0.55887 D185 1.63339 0.00000 -0.00003 -0.00008 -0.00011 1.63327 D186 -0.48134 0.00000 0.00000 -0.00012 -0.00012 -0.48145 D187 -2.58927 0.00000 -0.00001 -0.00008 -0.00010 -2.58937 D188 -0.63540 -0.00001 -0.00005 -0.00007 -0.00012 -0.63552 D189 -2.75012 0.00000 -0.00002 -0.00011 -0.00012 -2.75025 D190 1.42513 0.00000 -0.00003 -0.00007 -0.00011 1.42502 D191 -0.63186 0.00000 -0.00002 0.00012 0.00010 -0.63176 D192 -2.68008 0.00000 -0.00002 0.00013 0.00011 -2.67997 D193 1.57737 0.00000 -0.00002 0.00016 0.00013 1.57750 D194 1.84028 0.00000 0.00013 -0.00022 -0.00009 1.84019 D195 -1.27585 0.00000 0.00013 -0.00018 -0.00005 -1.27590 D196 -2.43600 0.00000 0.00013 -0.00021 -0.00009 -2.43609 D197 0.73105 0.00000 0.00013 -0.00017 -0.00004 0.73101 D198 -0.40734 0.00000 0.00014 -0.00025 -0.00011 -0.40746 D199 2.75971 0.00000 0.00014 -0.00020 -0.00007 2.75964 D200 1.69457 0.00000 0.00000 -0.00007 -0.00007 1.69450 D201 -0.40514 0.00000 0.00000 -0.00007 -0.00006 -0.40520 D202 -2.48368 0.00000 0.00001 -0.00008 -0.00007 -2.48375 D203 -0.38848 0.00000 0.00001 -0.00008 -0.00007 -0.38856 D204 -2.48820 0.00000 0.00001 -0.00008 -0.00007 -2.48826 D205 1.71645 0.00000 0.00001 -0.00009 -0.00008 1.71637 D206 -2.49140 0.00000 0.00001 -0.00009 -0.00008 -2.49147 D207 1.69207 0.00000 0.00001 -0.00008 -0.00007 1.69201 D208 -0.38647 0.00000 0.00002 -0.00009 -0.00008 -0.38654 D209 1.10885 0.00000 0.00002 -0.00001 0.00000 1.10886 D210 -0.99571 0.00000 0.00003 -0.00003 0.00000 -0.99572 D211 -3.03199 0.00000 0.00002 -0.00002 0.00001 -3.03199 D212 0.60153 0.00000 -0.00008 0.00017 0.00009 0.60162 D213 2.72566 0.00000 -0.00008 0.00018 0.00010 2.72576 D214 -1.51389 0.00000 -0.00008 0.00018 0.00010 -1.51380 D215 -0.66767 0.00000 -0.00002 0.00007 0.00005 -0.66762 D216 1.33692 0.00000 0.00000 0.00002 0.00002 1.33694 D217 -2.94389 0.00000 0.00001 0.00003 0.00004 -2.94385 D218 1.42752 0.00000 -0.00003 0.00007 0.00005 1.42757 D219 -2.85107 0.00000 -0.00001 0.00003 0.00002 -2.85106 D220 -0.84869 0.00000 0.00000 0.00004 0.00004 -0.84866 D221 -2.75628 0.00000 -0.00002 0.00006 0.00004 -2.75624 D222 -0.75169 0.00000 0.00000 0.00001 0.00001 -0.75168 D223 1.25069 0.00000 0.00000 0.00002 0.00003 1.25072 D224 -2.84268 0.00000 0.00004 -0.00009 -0.00005 -2.84273 D225 -0.72064 0.00000 0.00003 -0.00007 -0.00004 -0.72068 D226 1.37291 0.00000 0.00004 -0.00010 -0.00006 1.37285 D227 -0.93545 0.00000 0.00003 0.00002 0.00005 -0.93541 D228 1.12218 0.00000 0.00002 0.00002 0.00004 1.12222 D229 -3.06506 0.00000 0.00004 -0.00002 0.00002 -3.06504 D230 -2.94492 0.00000 0.00002 0.00004 0.00005 -2.94487 D231 -0.88729 0.00000 0.00001 0.00004 0.00005 -0.88724 D232 1.20866 0.00000 0.00003 0.00000 0.00003 1.20869 D233 1.30069 0.00000 0.00001 0.00003 0.00004 1.30073 D234 -2.92487 0.00000 0.00001 0.00003 0.00004 -2.92483 D235 -0.82892 0.00000 0.00003 -0.00001 0.00002 -0.82890 D236 1.14916 0.00000 -0.00003 0.00003 0.00000 1.14916 D237 -1.07284 0.00000 -0.00001 0.00001 0.00000 -1.07284 D238 -3.11826 0.00000 -0.00002 0.00003 0.00001 -3.11825 D239 3.13964 0.00000 0.00003 -0.00006 -0.00003 3.13961 D240 -0.02815 0.00000 0.00003 -0.00011 -0.00007 -0.02822 D241 -3.02214 0.00000 0.00003 -0.00008 -0.00005 -3.02218 D242 -0.93073 0.00000 0.00003 -0.00008 -0.00005 -0.93078 D243 1.17747 0.00000 0.00004 -0.00009 -0.00005 1.17742 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-9.511238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3682 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5105 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4429 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0923 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4189 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5057 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0997 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4334 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4355 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9726 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3442 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4425 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0892 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0911 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5257 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1003 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4268 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5348 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5346 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0965 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4114 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4314 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5564 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0974 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4224 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5578 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0955 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4071 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0886 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4361 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9786 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9773 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3318 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2131 -DE/DX = 0.0 ! ! R44 R(40,85) 0.9839 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5327 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0978 -DE/DX = 0.0 ! ! R47 R(42,52) 1.4296 -DE/DX = 0.0 ! ! R48 R(42,58) 1.5233 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5442 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0954 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4226 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4059 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5391 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0982 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4221 -DE/DX = 0.0 ! ! R56 R(45,46) 1.5741 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0934 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4252 -DE/DX = 0.0 ! ! R59 R(46,50) 1.0873 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4421 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9737 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9773 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3361 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2145 -DE/DX = 0.0 ! ! R65 R(59,61) 1.4442 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0922 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0921 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0892 -DE/DX = 0.0 ! ! R69 R(65,69) 1.5535 -DE/DX = 0.0 ! ! R70 R(65,70) 1.0949 -DE/DX = 0.0 ! ! R71 R(65,75) 1.4125 -DE/DX = 0.0 ! ! R72 R(65,82) 1.5357 -DE/DX = 0.0 ! ! R73 R(66,67) 1.5539 -DE/DX = 0.0 ! ! R74 R(66,74) 1.0937 -DE/DX = 0.0 ! ! R75 R(66,75) 1.4445 -DE/DX = 0.0 ! ! R76 R(66,76) 1.3763 -DE/DX = 0.0 ! ! R77 R(67,68) 1.5365 -DE/DX = 0.0 ! ! R78 R(67,71) 1.0994 -DE/DX = 0.0 ! ! R79 R(67,78) 1.4243 -DE/DX = 0.0 ! ! R80 R(68,69) 1.5305 -DE/DX = 0.0 ! ! R81 R(68,72) 1.0964 -DE/DX = 0.0 ! ! R82 R(68,80) 1.4141 -DE/DX = 0.0 ! ! R83 R(69,73) 1.0959 -DE/DX = 0.0 ! ! R84 R(76,77) 0.975 -DE/DX = 0.0 ! ! R85 R(78,79) 0.9715 -DE/DX = 0.0 ! ! R86 R(80,81) 0.9782 -DE/DX = 0.0 ! ! R87 R(82,83) 1.3437 -DE/DX = 0.0 ! ! R88 R(82,84) 1.2115 -DE/DX = 0.0 ! ! R89 R(83,86) 1.4421 -DE/DX = 0.0 ! ! R90 R(86,87) 1.0897 -DE/DX = 0.0 ! ! R91 R(86,88) 1.0919 -DE/DX = 0.0 ! ! R92 R(86,89) 1.0938 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.2229 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.3405 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.3711 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.4446 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.7051 -DE/DX = 0.0 ! ! A6 A(3,2,11) 106.9396 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.3386 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.2545 -DE/DX = 0.0 ! ! A9 A(10,2,11) 109.1409 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.8367 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.8959 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.9058 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.2184 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.3875 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.5153 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7165 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.939 -DE/DX = 0.0 ! ! A18 A(3,4,14) 105.9604 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.8085 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.9341 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.3028 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.8571 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.9407 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.1888 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.3681 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.0814 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.1614 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.1908 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.7371 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.7024 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.5603 -DE/DX = 0.0 ! ! A32 A(16,17,19) 122.1922 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.5453 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.4156 -DE/DX = 0.0 ! ! A35 A(17,19,22) 105.1504 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.2771 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.324 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.0487 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.3136 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.0097 -DE/DX = 0.0 ! ! A41 A(27,23,39) 112.5893 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.1939 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.9241 -DE/DX = 0.0 ! ! A44 A(33,23,39) 106.7634 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.4953 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.3755 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.8848 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.2752 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.5513 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.8329 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.5059 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.3014 -DE/DX = 0.0 ! ! A53 A(24,25,35) 110.8046 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.615 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.2469 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.3083 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.9467 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.6615 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.1383 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.3064 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.3886 -DE/DX = 0.0 ! ! A62 A(30,26,37) 108.0298 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.3883 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.0968 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4084 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.7127 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.4042 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.7346 -DE/DX = 0.0 ! ! A69 A(23,33,24) 118.7158 -DE/DX = 0.0 ! ! A70 A(24,34,46) 118.9314 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.4896 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.4729 -DE/DX = 0.0 ! ! A73 A(23,39,40) 116.4155 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.0733 -DE/DX = 0.0 ! ! A75 A(40,39,41) 122.4963 -DE/DX = 0.0 ! ! A76 A(39,40,85) 111.2262 -DE/DX = 0.0 ! ! A77 A(46,42,47) 108.3404 -DE/DX = 0.0 ! ! A78 A(46,42,52) 108.6283 -DE/DX = 0.0 ! ! A79 A(46,42,58) 112.5018 -DE/DX = 0.0 ! ! A80 A(47,42,52) 110.4851 -DE/DX = 0.0 ! ! A81 A(47,42,58) 106.5702 -DE/DX = 0.0 ! ! A82 A(52,42,58) 110.2907 -DE/DX = 0.0 ! ! A83 A(44,43,51) 111.0934 -DE/DX = 0.0 ! ! A84 A(44,43,52) 113.2692 -DE/DX = 0.0 ! ! A85 A(44,43,53) 106.015 -DE/DX = 0.0 ! ! A86 A(51,43,52) 105.1916 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.1861 -DE/DX = 0.0 ! ! A88 A(52,43,53) 111.1612 -DE/DX = 0.0 ! ! A89 A(43,44,45) 113.0191 -DE/DX = 0.0 ! ! A90 A(43,44,48) 107.6458 -DE/DX = 0.0 ! ! A91 A(43,44,54) 110.9919 -DE/DX = 0.0 ! ! A92 A(45,44,48) 107.9601 -DE/DX = 0.0 ! ! A93 A(45,44,54) 106.4228 -DE/DX = 0.0 ! ! A94 A(48,44,54) 110.7902 -DE/DX = 0.0 ! ! A95 A(44,45,46) 113.3096 -DE/DX = 0.0 ! ! A96 A(44,45,49) 105.8254 -DE/DX = 0.0 ! ! A97 A(44,45,56) 110.5566 -DE/DX = 0.0 ! ! A98 A(46,45,49) 109.0038 -DE/DX = 0.0 ! ! A99 A(46,45,56) 110.6762 -DE/DX = 0.0 ! ! A100 A(49,45,56) 107.162 -DE/DX = 0.0 ! ! A101 A(34,46,42) 106.9175 -DE/DX = 0.0 ! ! A102 A(34,46,45) 109.8897 -DE/DX = 0.0 ! ! A103 A(34,46,50) 110.1231 -DE/DX = 0.0 ! ! A104 A(42,46,45) 109.2914 -DE/DX = 0.0 ! ! A105 A(42,46,50) 109.7567 -DE/DX = 0.0 ! ! A106 A(45,46,50) 110.78 -DE/DX = 0.0 ! ! A107 A(42,52,43) 114.9074 -DE/DX = 0.0 ! ! A108 A(43,53,69) 118.5865 -DE/DX = 0.0 ! ! A109 A(44,54,55) 106.3409 -DE/DX = 0.0 ! ! A110 A(45,56,57) 105.3774 -DE/DX = 0.0 ! ! A111 A(42,58,59) 112.9977 -DE/DX = 0.0 ! ! A112 A(42,58,60) 122.7692 -DE/DX = 0.0 ! ! A113 A(59,58,60) 124.1356 -DE/DX = 0.0 ! ! A114 A(58,59,61) 115.8511 -DE/DX = 0.0 ! ! A115 A(59,61,62) 110.2054 -DE/DX = 0.0 ! ! A116 A(59,61,63) 110.0982 -DE/DX = 0.0 ! ! A117 A(59,61,64) 105.1334 -DE/DX = 0.0 ! ! A118 A(62,61,63) 109.4461 -DE/DX = 0.0 ! ! A119 A(62,61,64) 111.0341 -DE/DX = 0.0 ! ! A120 A(63,61,64) 110.8603 -DE/DX = 0.0 ! ! A121 A(69,65,70) 107.4184 -DE/DX = 0.0 ! ! A122 A(69,65,75) 113.2977 -DE/DX = 0.0 ! ! A123 A(69,65,82) 108.8952 -DE/DX = 0.0 ! ! A124 A(70,65,75) 105.6899 -DE/DX = 0.0 ! ! A125 A(70,65,82) 105.3942 -DE/DX = 0.0 ! ! A126 A(75,65,82) 115.492 -DE/DX = 0.0 ! ! A127 A(67,66,74) 110.4056 -DE/DX = 0.0 ! ! A128 A(67,66,75) 109.6438 -DE/DX = 0.0 ! ! A129 A(67,66,76) 112.1646 -DE/DX = 0.0 ! ! A130 A(74,66,75) 108.3876 -DE/DX = 0.0 ! ! A131 A(74,66,76) 107.7324 -DE/DX = 0.0 ! ! A132 A(75,66,76) 108.4028 -DE/DX = 0.0 ! ! A133 A(66,67,68) 111.3072 -DE/DX = 0.0 ! ! A134 A(66,67,71) 108.7374 -DE/DX = 0.0 ! ! A135 A(66,67,78) 108.1451 -DE/DX = 0.0 ! ! A136 A(68,67,71) 109.1758 -DE/DX = 0.0 ! ! A137 A(68,67,78) 109.7277 -DE/DX = 0.0 ! ! A138 A(71,67,78) 109.7246 -DE/DX = 0.0 ! ! A139 A(67,68,69) 110.1067 -DE/DX = 0.0 ! ! A140 A(67,68,72) 106.6712 -DE/DX = 0.0 ! ! A141 A(67,68,80) 111.7448 -DE/DX = 0.0 ! ! A142 A(69,68,72) 106.2296 -DE/DX = 0.0 ! ! A143 A(69,68,80) 115.9864 -DE/DX = 0.0 ! ! A144 A(72,68,80) 105.4225 -DE/DX = 0.0 ! ! A145 A(53,69,65) 107.406 -DE/DX = 0.0 ! ! A146 A(53,69,68) 112.5072 -DE/DX = 0.0 ! ! A147 A(53,69,73) 108.6691 -DE/DX = 0.0 ! ! A148 A(65,69,68) 107.2616 -DE/DX = 0.0 ! ! A149 A(65,69,73) 109.9161 -DE/DX = 0.0 ! ! A150 A(68,69,73) 110.9976 -DE/DX = 0.0 ! ! A151 A(65,75,66) 115.8986 -DE/DX = 0.0 ! ! A152 A(66,76,77) 106.5203 -DE/DX = 0.0 ! ! A153 A(67,78,79) 106.5995 -DE/DX = 0.0 ! ! A154 A(68,80,81) 108.1771 -DE/DX = 0.0 ! ! A155 A(65,82,83) 113.2601 -DE/DX = 0.0 ! ! A156 A(65,82,84) 122.122 -DE/DX = 0.0 ! ! A157 A(83,82,84) 124.6004 -DE/DX = 0.0 ! ! A158 A(82,83,86) 115.3931 -DE/DX = 0.0 ! ! A159 A(83,86,87) 105.4102 -DE/DX = 0.0 ! ! A160 A(83,86,88) 110.4099 -DE/DX = 0.0 ! ! A161 A(83,86,89) 110.2558 -DE/DX = 0.0 ! ! A162 A(87,86,88) 110.9009 -DE/DX = 0.0 ! ! A163 A(87,86,89) 110.5924 -DE/DX = 0.0 ! ! A164 A(88,86,89) 109.2302 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 1.3496 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -177.3178 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 178.2384 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -0.429 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -17.5315 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 165.3856 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 138.7564 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -41.4314 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -44.0675 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 135.7447 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 55.8812 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -63.0907 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -179.9877 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -62.8552 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 178.1729 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 61.276 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.9045 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 59.9326 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -56.9643 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 48.0151 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -73.2263 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 164.8811 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 157.9343 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -79.5468 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 39.3265 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 45.8748 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 165.5049 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -76.3358 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.6446 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -75.7252 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 42.4341 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -77.3742 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.2559 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 160.4152 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -63.5747 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 58.5079 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 178.0759 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -16.9958 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 161.6422 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -135.4755 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 43.1625 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 100.961 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -80.401 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 161.7095 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 41.5756 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -81.7145 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 106.061 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -135.6623 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -15.627 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.4208 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.7667 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -32.0173 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 90.4023 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -150.4082 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 175.1907 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 59.1938 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -63.1188 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 54.0846 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -61.9123 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 175.775 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -65.5466 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 178.4565 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 56.1438 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 39.0683 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -80.925 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 162.1221 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 137.8027 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -43.5671 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -102.7083 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 75.922 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 15.7384 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -165.6314 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 65.9239 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -51.0788 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -173.4302 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -55.7064 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -172.7091 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 64.9395 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -178.6962 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 64.3011 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -58.0504 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 19.8604 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -101.8953 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 146.1879 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 85.1592 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -156.0136 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -40.2771 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 30.1808 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 147.2752 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -95.8635 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 148.2018 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -94.7037 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 22.1576 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -91.9518 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 25.1426 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 142.0039 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 83.3299 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -154.109 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -37.2519 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -93.2373 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 24.8243 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 146.9402 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 151.8814 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -90.057 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 32.0588 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 33.2152 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 151.2768 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -86.6073 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 98.4714 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -27.8758 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -146.7074 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 130.2804 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -111.2128 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) 11.0888 -DE/DX = 0.0 ! ! D115 D(23,39,40,85) -4.1994 -DE/DX = 0.0 ! ! D116 D(41,39,40,85) 177.1916 -DE/DX = 0.0 ! ! D117 D(47,42,46,34) -175.2753 -DE/DX = 0.0 ! ! D118 D(47,42,46,45) 65.829 -DE/DX = 0.0 ! ! D119 D(47,42,46,50) -55.8469 -DE/DX = 0.0 ! ! D120 D(52,42,46,34) 64.6704 -DE/DX = 0.0 ! ! D121 D(52,42,46,45) -54.2253 -DE/DX = 0.0 ! ! D122 D(52,42,46,50) -175.9012 -DE/DX = 0.0 ! ! D123 D(58,42,46,34) -57.7245 -DE/DX = 0.0 ! ! D124 D(58,42,46,45) -176.6202 -DE/DX = 0.0 ! ! D125 D(58,42,46,50) 61.7039 -DE/DX = 0.0 ! ! D126 D(46,42,52,43) 69.6579 -DE/DX = 0.0 ! ! D127 D(47,42,52,43) -49.054 -DE/DX = 0.0 ! ! D128 D(58,42,52,43) -166.6161 -DE/DX = 0.0 ! ! D129 D(46,42,58,59) 134.4917 -DE/DX = 0.0 ! ! D130 D(46,42,58,60) -48.9634 -DE/DX = 0.0 ! ! D131 D(47,42,58,59) -106.9138 -DE/DX = 0.0 ! ! D132 D(47,42,58,60) 69.6311 -DE/DX = 0.0 ! ! D133 D(52,42,58,59) 13.0396 -DE/DX = 0.0 ! ! D134 D(52,42,58,60) -170.4155 -DE/DX = 0.0 ! ! D135 D(51,43,44,45) 83.9216 -DE/DX = 0.0 ! ! D136 D(51,43,44,48) -35.2038 -DE/DX = 0.0 ! ! D137 D(51,43,44,54) -156.6035 -DE/DX = 0.0 ! ! D138 D(52,43,44,45) -34.2176 -DE/DX = 0.0 ! ! D139 D(52,43,44,48) -153.343 -DE/DX = 0.0 ! ! D140 D(52,43,44,54) 85.2573 -DE/DX = 0.0 ! ! D141 D(53,43,44,45) -156.3755 -DE/DX = 0.0 ! ! D142 D(53,43,44,48) 84.4991 -DE/DX = 0.0 ! ! D143 D(53,43,44,54) -36.9006 -DE/DX = 0.0 ! ! D144 D(44,43,52,42) -22.4262 -DE/DX = 0.0 ! ! D145 D(51,43,52,42) -143.9404 -DE/DX = 0.0 ! ! D146 D(53,43,52,42) 96.8156 -DE/DX = 0.0 ! ! D147 D(44,43,53,69) -153.9519 -DE/DX = 0.0 ! ! D148 D(51,43,53,69) -33.657 -DE/DX = 0.0 ! ! D149 D(52,43,53,69) 82.5555 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) 44.1905 -DE/DX = 0.0 ! ! D151 D(43,44,45,49) 163.5751 -DE/DX = 0.0 ! ! D152 D(43,44,45,56) -80.7127 -DE/DX = 0.0 ! ! D153 D(48,44,45,46) 163.1341 -DE/DX = 0.0 ! ! D154 D(48,44,45,49) -77.4813 -DE/DX = 0.0 ! ! D155 D(48,44,45,56) 38.2309 -DE/DX = 0.0 ! ! D156 D(54,44,45,46) -77.8834 -DE/DX = 0.0 ! ! D157 D(54,44,45,49) 41.5012 -DE/DX = 0.0 ! ! D158 D(54,44,45,56) 157.2134 -DE/DX = 0.0 ! ! D159 D(43,44,54,55) 42.2532 -DE/DX = 0.0 ! ! D160 D(45,44,54,55) 165.6027 -DE/DX = 0.0 ! ! D161 D(48,44,54,55) -77.283 -DE/DX = 0.0 ! ! D162 D(44,45,46,34) -117.5621 -DE/DX = 0.0 ! ! D163 D(44,45,46,42) -0.5294 -DE/DX = 0.0 ! ! D164 D(44,45,46,50) 120.5267 -DE/DX = 0.0 ! ! D165 D(49,45,46,34) 124.8925 -DE/DX = 0.0 ! ! D166 D(49,45,46,42) -118.0748 -DE/DX = 0.0 ! ! D167 D(49,45,46,50) 2.9813 -DE/DX = 0.0 ! ! D168 D(56,45,46,34) 7.2765 -DE/DX = 0.0 ! ! D169 D(56,45,46,42) 124.3092 -DE/DX = 0.0 ! ! D170 D(56,45,46,50) -114.6347 -DE/DX = 0.0 ! ! D171 D(44,45,56,57) 101.038 -DE/DX = 0.0 ! ! D172 D(46,45,56,57) -25.3485 -DE/DX = 0.0 ! ! D173 D(49,45,56,57) -144.0872 -DE/DX = 0.0 ! ! D174 D(43,53,69,65) 156.1342 -DE/DX = 0.0 ! ! D175 D(43,53,69,68) -86.0575 -DE/DX = 0.0 ! ! D176 D(43,53,69,73) 37.2696 -DE/DX = 0.0 ! ! D177 D(42,58,59,61) 177.8731 -DE/DX = 0.0 ! ! D178 D(60,58,59,61) 1.3831 -DE/DX = 0.0 ! ! D179 D(58,59,61,62) -60.1935 -DE/DX = 0.0 ! ! D180 D(58,59,61,63) 60.6319 -DE/DX = 0.0 ! ! D181 D(58,59,61,64) -179.9116 -DE/DX = 0.0 ! ! D182 D(70,65,69,53) -150.0743 -DE/DX = 0.0 ! ! D183 D(70,65,69,68) 88.7608 -DE/DX = 0.0 ! ! D184 D(70,65,69,73) -32.0149 -DE/DX = 0.0 ! ! D185 D(75,65,69,53) 93.5861 -DE/DX = 0.0 ! ! D186 D(75,65,69,68) -27.5787 -DE/DX = 0.0 ! ! D187 D(75,65,69,73) -148.3545 -DE/DX = 0.0 ! ! D188 D(82,65,69,53) -36.4055 -DE/DX = 0.0 ! ! D189 D(82,65,69,68) -157.5704 -DE/DX = 0.0 ! ! D190 D(82,65,69,73) 81.6538 -DE/DX = 0.0 ! ! D191 D(69,65,75,66) -36.2027 -DE/DX = 0.0 ! ! D192 D(70,65,75,66) -153.5573 -DE/DX = 0.0 ! ! D193 D(82,65,75,66) 90.3767 -DE/DX = 0.0 ! ! D194 D(69,65,82,83) 105.4404 -DE/DX = 0.0 ! ! D195 D(69,65,82,84) -73.101 -DE/DX = 0.0 ! ! D196 D(70,65,82,83) -139.5725 -DE/DX = 0.0 ! ! D197 D(70,65,82,84) 41.8861 -DE/DX = 0.0 ! ! D198 D(75,65,82,83) -23.339 -DE/DX = 0.0 ! ! D199 D(75,65,82,84) 158.1195 -DE/DX = 0.0 ! ! D200 D(74,66,67,68) 97.092 -DE/DX = 0.0 ! ! D201 D(74,66,67,71) -23.2128 -DE/DX = 0.0 ! ! D202 D(74,66,67,78) -142.3043 -DE/DX = 0.0 ! ! D203 D(75,66,67,68) -22.2583 -DE/DX = 0.0 ! ! D204 D(75,66,67,71) -142.5632 -DE/DX = 0.0 ! ! D205 D(75,66,67,78) 98.3454 -DE/DX = 0.0 ! ! D206 D(76,66,67,68) -142.7465 -DE/DX = 0.0 ! ! D207 D(76,66,67,71) 96.9486 -DE/DX = 0.0 ! ! D208 D(76,66,67,78) -22.1428 -DE/DX = 0.0 ! ! D209 D(67,66,75,65) 63.5326 -DE/DX = 0.0 ! ! D210 D(74,66,75,65) -57.0502 -DE/DX = 0.0 ! ! D211 D(76,66,75,65) -173.7203 -DE/DX = 0.0 ! ! D212 D(67,66,76,77) 34.4649 -DE/DX = 0.0 ! ! D213 D(74,66,76,77) 156.1686 -DE/DX = 0.0 ! ! D214 D(75,66,76,77) -86.7398 -DE/DX = 0.0 ! ! D215 D(66,67,68,69) -38.2548 -DE/DX = 0.0 ! ! D216 D(66,67,68,72) 76.5996 -DE/DX = 0.0 ! ! D217 D(66,67,68,80) -168.6723 -DE/DX = 0.0 ! ! D218 D(71,67,68,69) 81.7911 -DE/DX = 0.0 ! ! D219 D(71,67,68,72) -163.3545 -DE/DX = 0.0 ! ! D220 D(71,67,68,80) -48.6265 -DE/DX = 0.0 ! ! D221 D(78,67,68,69) -157.9232 -DE/DX = 0.0 ! ! D222 D(78,67,68,72) -43.0688 -DE/DX = 0.0 ! ! D223 D(78,67,68,80) 71.6593 -DE/DX = 0.0 ! ! D224 D(66,67,78,79) -162.8735 -DE/DX = 0.0 ! ! D225 D(68,67,78,79) -41.2896 -DE/DX = 0.0 ! ! D226 D(71,67,78,79) 78.6621 -DE/DX = 0.0 ! ! D227 D(67,68,69,53) -53.5976 -DE/DX = 0.0 ! ! D228 D(67,68,69,65) 64.296 -DE/DX = 0.0 ! ! D229 D(67,68,69,73) -175.615 -DE/DX = 0.0 ! ! D230 D(72,68,69,53) -168.7317 -DE/DX = 0.0 ! ! D231 D(72,68,69,65) -50.8381 -DE/DX = 0.0 ! ! D232 D(72,68,69,73) 69.2509 -DE/DX = 0.0 ! ! D233 D(80,68,69,53) 74.5239 -DE/DX = 0.0 ! ! D234 D(80,68,69,65) -167.5825 -DE/DX = 0.0 ! ! D235 D(80,68,69,73) -47.4935 -DE/DX = 0.0 ! ! D236 D(67,68,80,81) 65.8423 -DE/DX = 0.0 ! ! D237 D(69,68,80,81) -61.4693 -DE/DX = 0.0 ! ! D238 D(72,68,80,81) -178.6633 -DE/DX = 0.0 ! ! D239 D(65,82,83,86) 179.888 -DE/DX = 0.0 ! ! D240 D(84,82,83,86) -1.6127 -DE/DX = 0.0 ! ! D241 D(82,83,86,87) -173.1558 -DE/DX = 0.0 ! ! D242 D(82,83,86,88) -53.3271 -DE/DX = 0.0 ! ! D243 D(82,83,86,89) 67.464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 63 0.001 Angstoms. Leave Link 103 at Thu Mar 27 01:39:13 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728748 0.005043 0.076191 2 6 0 -5.422918 0.088344 0.643252 3 6 0 -5.817102 -0.354790 2.056127 4 6 0 -7.107686 0.370874 2.461165 5 6 0 -8.100253 0.311276 1.330454 6 1 0 -5.018085 -0.080805 2.748610 7 1 0 -7.518994 -0.137613 3.345311 8 1 0 -9.152847 0.496654 1.518038 9 1 0 -5.320860 1.177887 0.578796 10 8 0 -6.448090 -0.303665 -0.293345 11 8 0 -4.236267 -0.573182 0.325986 12 8 0 -5.945719 -1.766043 2.126709 13 1 0 -6.673908 -2.033794 1.540219 14 8 0 -6.719241 1.710006 2.793393 15 1 0 -7.511414 2.269539 2.770894 16 6 0 -8.740085 -0.089907 -1.041693 17 8 0 -8.424421 0.421774 -2.244001 18 8 0 -9.812652 -0.619076 -0.860882 19 6 0 -7.373037 1.394794 -2.413089 20 1 0 -7.279961 2.041652 -1.536772 21 1 0 -6.415021 0.915113 -2.609341 22 1 0 -7.674647 1.993901 -3.273702 23 6 0 -2.689052 0.182300 -1.370476 24 6 0 -1.286588 -1.263603 0.009883 25 6 0 -1.810070 -2.359256 -0.928423 26 6 0 -3.347234 -2.241014 -1.142084 27 6 0 -3.837538 -0.765987 -1.039476 28 1 0 -2.340461 -0.039578 -2.390194 29 1 0 -1.633191 -3.332831 -0.453863 30 1 0 -3.512063 -2.587837 -2.168117 31 1 0 -4.678353 -0.591892 -1.708666 32 1 0 -1.699233 -1.414305 1.014557 33 8 0 -1.617624 0.032468 -0.440159 34 8 0 0.128881 -1.306927 0.218681 35 8 0 -1.176425 -2.281070 -2.199489 36 1 0 -0.324825 -2.755782 -2.115003 37 8 0 -4.069241 -3.083167 -0.276415 38 1 0 -4.372824 -2.539157 0.476578 39 6 0 -3.110921 1.657297 -1.325984 40 8 0 -2.255733 2.501073 -0.751104 41 8 0 -4.158618 2.023923 -1.815464 42 6 0 1.955452 0.222047 0.083516 43 6 0 3.721331 -1.407701 0.161401 44 6 0 3.333220 -1.613582 -1.318937 45 6 0 1.813061 -1.724316 -1.532785 46 6 0 0.990716 -0.652213 -0.725208 47 1 0 2.570282 0.799319 -0.619302 48 1 0 3.791893 -2.552845 -1.655817 49 1 0 1.650119 -1.566366 -2.602416 50 1 0 0.405143 -0.029113 -1.396799 51 1 0 3.771544 -2.364453 0.692533 52 8 0 2.778001 -0.627857 0.886488 53 8 0 4.985557 -0.792760 0.149023 54 8 0 3.773132 -0.522143 -2.117484 55 1 0 4.671613 -0.304005 -1.812237 56 8 0 1.359426 -3.040566 -1.228159 57 1 0 0.966223 -2.979074 -0.335586 58 6 0 1.229421 1.235237 0.959171 59 8 0 1.716137 1.294677 2.202016 60 8 0 0.346135 1.954623 0.538012 61 6 0 1.103316 2.270850 3.072298 62 1 0 1.227147 3.274536 2.659718 63 1 0 0.039218 2.054312 3.188679 64 1 0 1.625529 2.171800 4.023023 65 6 0 7.311369 -0.753876 0.798862 66 6 0 6.778320 1.608157 0.773893 67 6 0 5.649016 1.469515 1.832223 68 6 0 5.585622 0.042161 2.397319 69 6 0 5.853151 -0.975963 1.286271 70 1 0 7.963253 -1.375556 1.421257 71 1 0 4.687889 1.712812 1.357059 72 1 0 6.416480 -0.052602 3.106331 73 1 0 5.735131 -2.000850 1.656046 74 1 0 6.370198 1.502814 -0.235272 75 8 0 7.764155 0.572146 0.977148 76 8 0 7.409870 2.828944 0.845335 77 1 0 7.424069 3.079016 1.787578 78 8 0 5.911979 2.392114 2.884928 79 1 0 5.375259 2.108225 3.643290 80 8 0 4.413915 -0.167463 3.160847 81 1 0 3.644125 -0.112647 2.559766 82 6 0 7.450877 -1.314214 -0.624085 83 8 0 7.504352 -0.359032 -1.567647 84 8 0 7.479013 -2.504528 -0.847789 85 1 0 -1.484272 2.022800 -0.371504 86 6 0 7.638036 -0.834851 -2.922426 87 1 0 7.789583 0.057566 -3.529137 88 1 0 8.490565 -1.511980 -3.005818 89 1 0 6.729411 -1.359933 -3.230766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386852 0.0225756 0.0213777 Leave Link 202 at Thu Mar 27 01:39:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23126 -19.21443 -19.21179 -19.20202 -19.20168 Alpha occ. eigenvalues -- -19.19713 -19.19663 -19.19550 -19.19496 -19.19300 Alpha occ. eigenvalues -- -19.18628 -19.17548 -19.17493 -19.17386 -19.16923 Alpha occ. eigenvalues -- -19.16869 -19.16264 -19.15932 -19.15763 -19.15414 Alpha occ. eigenvalues -- -19.15127 -19.14546 -19.14469 -19.14248 -10.35387 Alpha occ. eigenvalues -- -10.33070 -10.33026 -10.32951 -10.32429 -10.31810 Alpha occ. eigenvalues -- -10.31487 -10.29126 -10.28485 -10.28355 -10.27709 Alpha occ. eigenvalues -- -10.27550 -10.27538 -10.27222 -10.27131 -10.26925 Alpha occ. eigenvalues -- -10.26815 -10.26677 -10.26552 -10.26126 -10.25630 Alpha occ. eigenvalues -- -10.25394 -10.25350 -10.25289 -10.25149 -10.24380 Alpha occ. eigenvalues -- -10.21316 -1.14278 -1.12651 -1.12198 -1.11766 Alpha occ. eigenvalues -- -1.11443 -1.10275 -1.10080 -1.07931 -1.07011 Alpha occ. eigenvalues -- -1.06254 -1.05853 -1.05125 -1.04974 -1.04641 Alpha occ. eigenvalues -- -1.04436 -1.03805 -1.03673 -1.03382 -1.03057 Alpha occ. eigenvalues -- -1.02696 -1.02434 -1.02416 -1.01875 -1.01217 Alpha occ. eigenvalues -- -0.83255 -0.82303 -0.81700 -0.81599 -0.79040 Alpha occ. eigenvalues -- -0.78171 -0.77940 -0.77754 -0.75371 -0.74070 Alpha occ. eigenvalues -- -0.73163 -0.70634 -0.69980 -0.69808 -0.68299 Alpha occ. eigenvalues -- -0.67803 -0.66895 -0.65867 -0.64920 -0.62398 Alpha occ. eigenvalues -- -0.61504 -0.61207 -0.61009 -0.60038 -0.58629 Alpha occ. eigenvalues -- -0.58303 -0.58058 -0.57751 -0.57182 -0.56761 Alpha occ. eigenvalues -- -0.56195 -0.55651 -0.55314 -0.55019 -0.54775 Alpha occ. eigenvalues -- -0.54329 -0.53818 -0.53213 -0.52911 -0.52400 Alpha occ. eigenvalues -- -0.52238 -0.52039 -0.51454 -0.51032 -0.50730 Alpha occ. eigenvalues -- -0.50336 -0.50239 -0.50089 -0.49558 -0.49140 Alpha occ. eigenvalues -- -0.49111 -0.48777 -0.48465 -0.48066 -0.47713 Alpha occ. eigenvalues -- -0.47424 -0.47158 -0.46541 -0.45990 -0.45608 Alpha occ. eigenvalues -- -0.45204 -0.45094 -0.44782 -0.44462 -0.43936 Alpha occ. eigenvalues -- -0.43592 -0.43391 -0.43121 -0.43044 -0.42611 Alpha occ. eigenvalues -- -0.42277 -0.42212 -0.41850 -0.41673 -0.41482 Alpha occ. eigenvalues -- -0.41157 -0.39970 -0.39515 -0.39339 -0.39033 Alpha occ. eigenvalues -- -0.38876 -0.38637 -0.38356 -0.37884 -0.37676 Alpha occ. eigenvalues -- -0.37356 -0.37250 -0.37081 -0.36542 -0.36331 Alpha occ. eigenvalues -- -0.35911 -0.35508 -0.35351 -0.34971 -0.34149 Alpha occ. eigenvalues -- -0.34103 -0.33839 -0.33619 -0.33284 -0.32975 Alpha occ. eigenvalues -- -0.32368 -0.31871 -0.31786 -0.31491 -0.31236 Alpha occ. eigenvalues -- -0.30528 -0.30339 -0.30271 -0.30141 -0.29967 Alpha occ. eigenvalues -- -0.29947 -0.29523 -0.29289 -0.29044 -0.28933 Alpha occ. eigenvalues -- -0.27889 -0.27792 -0.27256 -0.26216 -0.25961 Alpha occ. eigenvalues -- -0.25918 Alpha virt. eigenvalues -- -0.04955 -0.02587 -0.00600 -0.00225 0.02884 Alpha virt. eigenvalues -- 0.03125 0.04143 0.05649 0.05864 0.06510 Alpha virt. eigenvalues -- 0.06602 0.07146 0.07434 0.07895 0.08426 Alpha virt. eigenvalues -- 0.08600 0.08780 0.08989 0.09513 0.10027 Alpha virt. eigenvalues -- 0.10770 0.10851 0.10997 0.11385 0.11905 Alpha virt. eigenvalues -- 0.12140 0.12564 0.12699 0.12888 0.13028 Alpha virt. eigenvalues -- 0.13157 0.13565 0.13712 0.13882 0.14016 Alpha virt. eigenvalues -- 0.14364 0.14441 0.14580 0.14706 0.14759 Alpha virt. eigenvalues -- 0.15052 0.15234 0.15279 0.15598 0.15803 Alpha virt. eigenvalues -- 0.16073 0.16392 0.16573 0.16892 0.17175 Alpha virt. eigenvalues -- 0.17496 0.17792 0.18065 0.18361 0.18897 Alpha virt. eigenvalues -- 0.18972 0.19316 0.19536 0.19699 0.20059 Alpha virt. eigenvalues -- 0.20463 0.20797 0.21462 0.21605 0.22023 Alpha virt. eigenvalues -- 0.22459 0.23149 0.23511 0.23741 0.24059 Alpha virt. eigenvalues -- 0.24548 0.24824 0.25259 0.26120 0.26231 Alpha virt. eigenvalues -- 0.27004 0.27895 0.28389 0.29014 0.30077 Alpha virt. eigenvalues -- 0.30406 0.30938 0.31256 0.31426 0.31758 Alpha virt. eigenvalues -- 0.32569 0.32984 0.33109 0.34355 0.35256 Alpha virt. eigenvalues -- 0.35950 0.36780 0.38330 0.38647 0.39164 Alpha virt. eigenvalues -- 0.40843 0.41456 0.46968 0.48218 0.48279 Alpha virt. eigenvalues -- 0.48517 0.48671 0.49261 0.49509 0.50181 Alpha virt. eigenvalues -- 0.50328 0.50612 0.51375 0.51700 0.51953 Alpha virt. eigenvalues -- 0.52202 0.52765 0.52935 0.53247 0.53594 Alpha virt. eigenvalues -- 0.54206 0.54543 0.55001 0.55321 0.55589 Alpha virt. eigenvalues -- 0.55895 0.56037 0.56237 0.56708 0.56894 Alpha virt. eigenvalues -- 0.57343 0.57848 0.57987 0.58146 0.58679 Alpha virt. eigenvalues -- 0.59015 0.59383 0.59484 0.59586 0.59964 Alpha virt. eigenvalues -- 0.60386 0.61215 0.61433 0.61704 0.61972 Alpha virt. eigenvalues -- 0.62144 0.62217 0.62887 0.63348 0.64481 Alpha virt. eigenvalues -- 0.64748 0.64899 0.65907 0.66119 0.66719 Alpha virt. eigenvalues -- 0.66985 0.67653 0.67811 0.68092 0.68824 Alpha virt. eigenvalues -- 0.69137 0.69811 0.70554 0.70784 0.70941 Alpha virt. eigenvalues -- 0.71176 0.71449 0.71985 0.72651 0.72971 Alpha virt. eigenvalues -- 0.73236 0.74104 0.74528 0.75114 0.75341 Alpha virt. eigenvalues -- 0.75912 0.76402 0.76958 0.77710 0.78077 Alpha virt. eigenvalues -- 0.78183 0.78600 0.78707 0.79102 0.79844 Alpha virt. eigenvalues -- 0.80159 0.80805 0.81080 0.81197 0.81723 Alpha virt. eigenvalues -- 0.81953 0.82173 0.82756 0.82818 0.83459 Alpha virt. eigenvalues -- 0.83749 0.84094 0.84362 0.84527 0.84743 Alpha virt. eigenvalues -- 0.85049 0.85571 0.86226 0.86590 0.86742 Alpha virt. eigenvalues -- 0.86971 0.87377 0.87516 0.87743 0.88016 Alpha virt. eigenvalues -- 0.88370 0.88746 0.89083 0.89278 0.89493 Alpha virt. eigenvalues -- 0.89843 0.90236 0.90480 0.90925 0.91295 Alpha virt. eigenvalues -- 0.91804 0.92156 0.92853 0.92978 0.93738 Alpha virt. eigenvalues -- 0.94076 0.94664 0.94884 0.95182 0.95762 Alpha virt. eigenvalues -- 0.95868 0.96549 0.96914 0.97168 0.97380 Alpha virt. eigenvalues -- 0.98004 0.98573 0.99218 0.99338 0.99609 Alpha virt. eigenvalues -- 1.01142 1.01332 1.01709 1.02294 1.02320 Alpha virt. eigenvalues -- 1.02711 1.03282 1.03967 1.04224 1.05008 Alpha virt. eigenvalues -- 1.05150 1.05359 1.06055 1.06374 1.07271 Alpha virt. eigenvalues -- 1.07502 1.07707 1.08149 1.08728 1.09130 Alpha virt. eigenvalues -- 1.09278 1.10178 1.10319 1.10987 1.11190 Alpha virt. eigenvalues -- 1.11900 1.11971 1.12574 1.13059 1.13263 Alpha virt. eigenvalues -- 1.14138 1.14311 1.14973 1.15927 1.16339 Alpha virt. eigenvalues -- 1.17190 1.18011 1.18655 1.18892 1.19343 Alpha virt. eigenvalues -- 1.19967 1.20772 1.21148 1.22277 1.22831 Alpha virt. eigenvalues -- 1.23122 1.23679 1.24248 1.24605 1.26459 Alpha virt. eigenvalues -- 1.26861 1.27563 1.28037 1.28276 1.29191 Alpha virt. eigenvalues -- 1.29718 1.30469 1.30697 1.31519 1.32668 Alpha virt. eigenvalues -- 1.33271 1.33671 1.34077 1.34942 1.35336 Alpha virt. eigenvalues -- 1.35568 1.36479 1.38010 1.38163 1.38552 Alpha virt. eigenvalues -- 1.38877 1.39614 1.39966 1.40058 1.40942 Alpha virt. eigenvalues -- 1.41399 1.41729 1.42824 1.43821 1.44114 Alpha virt. eigenvalues -- 1.44823 1.46275 1.46513 1.47405 1.47825 Alpha virt. eigenvalues -- 1.48345 1.48850 1.49676 1.50169 1.50990 Alpha virt. eigenvalues -- 1.51682 1.52190 1.52927 1.53379 1.53943 Alpha virt. eigenvalues -- 1.54350 1.55217 1.55561 1.56508 1.57549 Alpha virt. eigenvalues -- 1.57790 1.58407 1.58882 1.59129 1.60012 Alpha virt. eigenvalues -- 1.60652 1.61084 1.62056 1.62195 1.62811 Alpha virt. eigenvalues -- 1.63005 1.63529 1.64027 1.64240 1.64814 Alpha virt. eigenvalues -- 1.65299 1.65660 1.66466 1.66729 1.66842 Alpha virt. eigenvalues -- 1.67191 1.68068 1.69012 1.69215 1.69870 Alpha virt. eigenvalues -- 1.69900 1.70822 1.71100 1.71509 1.72211 Alpha virt. eigenvalues -- 1.72875 1.73185 1.73281 1.73702 1.74060 Alpha virt. eigenvalues -- 1.74299 1.74848 1.75555 1.75951 1.76119 Alpha virt. eigenvalues -- 1.76523 1.77068 1.77515 1.77693 1.78045 Alpha virt. eigenvalues -- 1.78659 1.78945 1.79303 1.79770 1.80527 Alpha virt. eigenvalues -- 1.80837 1.80999 1.81372 1.81659 1.82368 Alpha virt. eigenvalues -- 1.82667 1.83026 1.83712 1.83950 1.84123 Alpha virt. eigenvalues -- 1.84587 1.84883 1.85717 1.85725 1.86219 Alpha virt. eigenvalues -- 1.86584 1.87671 1.87689 1.88193 1.88594 Alpha virt. eigenvalues -- 1.89187 1.89535 1.89760 1.90172 1.90412 Alpha virt. eigenvalues -- 1.91587 1.92402 1.92714 1.93083 1.94147 Alpha virt. eigenvalues -- 1.94650 1.95111 1.95813 1.96441 1.97048 Alpha virt. eigenvalues -- 1.97190 1.97447 1.97846 1.98300 1.98373 Alpha virt. eigenvalues -- 1.98791 1.98905 1.99350 1.99449 2.00602 Alpha virt. eigenvalues -- 2.01319 2.01733 2.02091 2.02596 2.03294 Alpha virt. eigenvalues -- 2.03904 2.04603 2.05296 2.05499 2.05624 Alpha virt. eigenvalues -- 2.06435 2.06791 2.07127 2.07753 2.08487 Alpha virt. eigenvalues -- 2.09209 2.09409 2.09711 2.10328 2.10518 Alpha virt. eigenvalues -- 2.11071 2.11280 2.11907 2.12576 2.12964 Alpha virt. eigenvalues -- 2.13169 2.13980 2.14426 2.15206 2.15809 Alpha virt. eigenvalues -- 2.16248 2.16417 2.18156 2.18648 2.19059 Alpha virt. eigenvalues -- 2.19578 2.19999 2.20365 2.21850 2.22516 Alpha virt. eigenvalues -- 2.22802 2.23136 2.24300 2.24836 2.25040 Alpha virt. eigenvalues -- 2.25551 2.26961 2.27059 2.27738 2.28033 Alpha virt. eigenvalues -- 2.28450 2.29184 2.29285 2.31101 2.31810 Alpha virt. eigenvalues -- 2.32105 2.32468 2.32856 2.33067 2.34524 Alpha virt. eigenvalues -- 2.35671 2.35866 2.36656 2.37136 2.37962 Alpha virt. eigenvalues -- 2.38177 2.39014 2.39400 2.40868 2.42089 Alpha virt. eigenvalues -- 2.42577 2.43033 2.43720 2.44266 2.45126 Alpha virt. eigenvalues -- 2.45724 2.46063 2.46435 2.47243 2.48076 Alpha virt. eigenvalues -- 2.48734 2.49566 2.49655 2.49701 2.50070 Alpha virt. eigenvalues -- 2.50967 2.52055 2.52930 2.53414 2.54052 Alpha virt. eigenvalues -- 2.55249 2.55638 2.56079 2.56537 2.57046 Alpha virt. eigenvalues -- 2.57245 2.57801 2.58531 2.59200 2.59792 Alpha virt. eigenvalues -- 2.60987 2.61320 2.62522 2.64189 2.64450 Alpha virt. eigenvalues -- 2.65244 2.65648 2.66602 2.67147 2.67718 Alpha virt. eigenvalues -- 2.68056 2.68902 2.69703 2.70629 2.71663 Alpha virt. eigenvalues -- 2.72491 2.72892 2.73729 2.74467 2.74532 Alpha virt. eigenvalues -- 2.76961 2.77286 2.77686 2.79064 2.79581 Alpha virt. eigenvalues -- 2.80557 2.80991 2.82161 2.82627 2.84804 Alpha virt. eigenvalues -- 2.85445 2.86582 2.87381 2.87812 2.88690 Alpha virt. eigenvalues -- 2.89434 2.90065 2.91179 2.92885 2.93873 Alpha virt. eigenvalues -- 2.94487 2.94922 2.95895 2.96745 2.97267 Alpha virt. eigenvalues -- 2.97416 2.99432 3.00050 3.00467 3.01621 Alpha virt. eigenvalues -- 3.02235 3.05156 3.05654 3.06636 3.07136 Alpha virt. eigenvalues -- 3.07992 3.08835 3.09548 3.10795 3.14874 Alpha virt. eigenvalues -- 3.15150 3.15523 3.17525 3.24336 3.72552 Alpha virt. eigenvalues -- 3.75445 3.78615 3.85673 3.88331 3.89790 Alpha virt. eigenvalues -- 3.92391 3.93385 3.94888 3.97622 3.99092 Alpha virt. eigenvalues -- 4.00425 4.02736 4.05103 4.05460 4.09548 Alpha virt. eigenvalues -- 4.12195 4.16077 4.18226 4.19976 4.23934 Alpha virt. eigenvalues -- 4.24707 4.25541 4.26274 4.28060 4.29059 Alpha virt. eigenvalues -- 4.30501 4.32251 4.34003 4.34328 4.35641 Alpha virt. eigenvalues -- 4.37760 4.38599 4.39833 4.42271 4.44452 Alpha virt. eigenvalues -- 4.48969 4.50327 4.53571 4.55729 4.57373 Alpha virt. eigenvalues -- 4.59043 4.62167 4.65952 4.66929 4.69926 Alpha virt. eigenvalues -- 4.71345 4.75598 4.78309 4.86224 4.91652 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.292849 2 C 0.380742 3 C 0.063649 4 C 0.092146 5 C -0.242909 6 H 0.177139 7 H 0.152736 8 H 0.173932 9 H 0.176863 10 O -0.538171 11 O -0.549141 12 O -0.620604 13 H 0.412099 14 O -0.625348 15 H 0.398204 16 C 0.558307 17 O -0.433138 18 O -0.434798 19 C -0.232442 20 H 0.164147 21 H 0.195629 22 H 0.177385 23 C 0.054919 24 C 0.390911 25 C 0.021054 26 C 0.145830 27 C 0.032363 28 H 0.194974 29 H 0.151052 30 H 0.164531 31 H 0.200617 32 H 0.155733 33 O -0.549135 34 O -0.549035 35 O -0.665419 36 H 0.438377 37 O -0.653700 38 H 0.421478 39 C 0.597081 40 O -0.591086 41 O -0.481753 42 C 0.018151 43 C 0.357460 44 C 0.058186 45 C 0.099981 46 C 0.098931 47 H 0.203427 48 H 0.165392 49 H 0.175174 50 H 0.190549 51 H 0.156846 52 O -0.526678 53 O -0.536220 54 O -0.649986 55 H 0.426939 56 O -0.653939 57 H 0.424825 58 C 0.653333 59 O -0.442588 60 O -0.494562 61 C -0.229386 62 H 0.185156 63 H 0.183680 64 H 0.181032 65 C 0.037437 66 C 0.341875 67 C 0.108072 68 C 0.093826 69 C 0.063331 70 H 0.183756 71 H 0.124586 72 H 0.160962 73 H 0.165145 74 H 0.140262 75 O -0.498028 76 O -0.610431 77 H 0.422607 78 O -0.664622 79 H 0.411407 80 O -0.674920 81 H 0.446371 82 C 0.628573 83 O -0.444087 84 O -0.481933 85 H 0.482314 86 C -0.230106 87 H 0.177223 88 H 0.182606 89 H 0.170001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292849 2 C 0.557604 3 C 0.240788 4 C 0.244882 5 C -0.068977 10 O -0.538171 11 O -0.549141 12 O -0.208505 14 O -0.227144 16 C 0.558307 17 O -0.433138 18 O -0.434798 19 C 0.304719 23 C 0.249893 24 C 0.546644 25 C 0.172106 26 C 0.310361 27 C 0.232980 33 O -0.549135 34 O -0.549035 35 O -0.227042 37 O -0.232222 39 C 0.597081 40 O -0.108772 41 O -0.481753 42 C 0.221578 43 C 0.514306 44 C 0.223577 45 C 0.275155 46 C 0.289480 52 O -0.526678 53 O -0.536220 54 O -0.223047 56 O -0.229114 58 C 0.653333 59 O -0.442588 60 O -0.494562 61 C 0.320482 65 C 0.221193 66 C 0.482138 67 C 0.232658 68 C 0.254788 69 C 0.228476 75 O -0.498028 76 O -0.187823 78 O -0.253215 80 O -0.228549 82 C 0.628573 83 O -0.444087 84 O -0.481933 86 C 0.299725 Electronic spatial extent (au): = 47527.4803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3014 Y= 1.2912 Z= 3.1834 Tot= 4.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -343.3584 YY= -310.4748 ZZ= -278.9802 XY= -26.3110 XZ= -24.6699 YZ= 7.1900 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4206 YY= 0.4630 ZZ= 31.9576 XY= -26.3110 XZ= -24.6699 YZ= 7.1900 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 275.5577 YYY= 157.1049 ZZZ= -65.5546 XYY= -10.8183 XXY= 174.1235 XXZ= 145.4292 XZZ= 89.1210 YZZ= 90.1487 YYZ= 24.7048 XYZ= -4.0630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56817.6946 YYYY= -4556.3738 ZZZZ= -4730.2212 XXXY= -2335.2556 XXXZ= -3407.6609 YYYX= 82.1485 YYYZ= -695.1848 ZZZX= -845.8326 ZZZY= -561.3860 XXYY= -9537.1074 XXZZ= -8417.2648 YYZZ= -1466.5466 XXYZ= -213.7038 YYXZ= -168.3395 ZZXY= 0.9259 N-N= 7.787569537827D+03 E-N=-2.226597580881D+04 KE= 2.832483964224D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP26\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4b_bbbb_AM1_BOMD_S0_MxP ts500_StpSz35000_Micro0 B3LYP_631g2_Opt_S0_NoSymm_input0426.dat, no pr evious checkpoint file, 05/02/2014\\0,1\C,-7.7287477702,0.0050426548,0 .0761907401\C,-5.4229178353,0.0883439547,0.6432516217\C,-5.8171018296, -0.3547901357,2.0561265605\C,-7.1076863576,0.3708738541,2.4611645145\C ,-8.1002531278,0.3112764766,1.33045368\H,-5.0180849264,-0.0808046752,2 .7486097577\H,-7.5189944432,-0.1376126254,3.3453110838\H,-9.1528467095 ,0.4966541285,1.5180381087\H,-5.3208597212,1.1778865341,0.578795827\O, -6.4480902346,-0.303665478,-0.2933448209\O,-4.2362665726,-0.573181762, 0.3259861644\O,-5.9457185794,-1.7660431305,2.1267094904\H,-6.673908064 9,-2.0337944595,1.5402189229\O,-6.7192412024,1.7100062957,2.7933932335 \H,-7.5114141584,2.2695393486,2.7708938257\C,-8.7400851108,-0.08990719 28,-1.0416930538\O,-8.4244208931,0.4217735755,-2.2440010281\O,-9.81265 21021,-0.6190756996,-0.8608817187\C,-7.3730367628,1.3947937836,-2.4130 889777\H,-7.2799613901,2.0416520347,-1.5367718589\H,-6.4150207117,0.91 51134049,-2.6093408036\H,-7.6746474669,1.9939012219,-3.2737022291\C,-2 .6890520202,0.1823001687,-1.3704758011\C,-1.2865875227,-1.2636032542,0 .0098827525\C,-1.8100701071,-2.3592559459,-0.9284231449\C,-3.347233830 8,-2.241013822,-1.1420842377\C,-3.8375383028,-0.7659873621,-1.03947598 06\H,-2.3404614162,-0.0395779619,-2.3901943618\H,-1.6331908003,-3.3328 313989,-0.4538633819\H,-3.5120632807,-2.5878371774,-2.1681166818\H,-4. 6783530356,-0.5918919701,-1.7086657188\H,-1.6992328762,-1.4143053083,1 .0145565977\O,-1.617624125,0.0324675569,-0.4401585846\O,0.1288806576,- 1.3069269799,0.2186808713\O,-1.1764254607,-2.2810701331,-2.1994891331\ H,-0.3248245322,-2.7557818707,-2.1150028221\O,-4.069240639,-3.08316725 52,-0.2764153162\H,-4.3728241612,-2.5391574972,0.4765780732\C,-3.11092 0522,1.6572974689,-1.3259843851\O,-2.2557332274,2.5010727374,-0.751104 1962\O,-4.15861794,2.0239233972,-1.8154643192\C,1.9554522907,0.2220468 905,0.0835155097\C,3.7213305142,-1.4077005895,0.161401146\C,3.33322043 36,-1.6135817041,-1.3189374615\C,1.8130611024,-1.724315951,-1.53278489 64\C,0.9907164074,-0.6522125137,-0.7252075234\H,2.5702823071,0.7993186 337,-0.6193021065\H,3.7918931999,-2.5528447406,-1.6558173717\H,1.65011 91796,-1.5663658655,-2.6024160271\H,0.4051425173,-0.0291125237,-1.3967 99099\H,3.7715436046,-2.364453314,0.6925330569\O,2.7780013632,-0.62785 65296,0.8864877511\O,4.9855574535,-0.7927597732,0.1490229575\O,3.77313 24522,-0.5221430629,-2.11748436\H,4.6716133273,-0.3040052973,-1.812236 6507\O,1.3594263522,-3.0405659704,-1.2281593981\H,0.9662231007,-2.9790 741603,-0.335585845\C,1.2294208484,1.2352371202,0.9591713987\O,1.71613 74939,1.2946771994,2.2020163464\O,0.3461354361,1.9546225591,0.53801217 01\C,1.1033161206,2.270849732,3.0722981249\H,1.2271474379,3.2745361987 ,2.6597183581\H,0.0392175901,2.0543122947,3.1886791323\H,1.6255286819, 2.1718000675,4.0230227561\C,7.3113692181,-0.7538758818,0.7988620799\C, 6.7783204452,1.6081573211,0.7738932932\C,5.6490164173,1.4695148608,1.8 322232139\C,5.5856220406,0.0421605543,2.3973194643\C,5.8531511623,-0.9 759633097,1.2862705747\H,7.9632533023,-1.3755562857,1.4212565085\H,4.6 878892449,1.7128119955,1.3570590731\H,6.4164798477,-0.0526022745,3.106 3310352\H,5.7351314631,-2.0008504368,1.6560460108\H,6.3701977823,1.502 8136017,-0.2352724698\O,7.7641545348,0.5721460399,0.9771480594\O,7.409 8697688,2.8289436574,0.8453345139\H,7.4240690389,3.0790162078,1.787578 4623\O,5.9119786538,2.3921141618,2.8849283493\H,5.3752593054,2.1082253 963,3.6432901353\O,4.4139148736,-0.1674629311,3.1608469806\H,3.6441251 11,-0.1126471389,2.5597660517\C,7.4508773972,-1.3142144188,-0.62408533 13\O,7.504351533,-0.3590316828,-1.5676469592\O,7.4790129988,-2.5045279 862,-0.8477886146\H,-1.4842722508,2.0228003868,-0.3715035117\C,7.63803 60316,-0.8348506882,-2.9224258878\H,7.7895831162,0.0575663214,-3.52913 72581\H,8.4905651598,-1.5119795075,-3.0058179619\H,6.7294107025,-1.359 9331641,-3.2307660497\\Version=ES64L-G09RevD.01\HF=-2856.967744\RMSD=5 .903e-09\RMSF=2.712e-06\Dipole=0.9054316,0.5079844,1.2524371\Quadrupol e=-24.1039294,0.3442208,23.7597086,-19.5615765,-18.3414897,5.3455645\P G=C01 [X(C27H38O24)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Leave Link 9999 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 1 hours 51 minutes 25.6 seconds. File lengths (MBytes): RWF= 387 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 01:39:14 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106319.chk" ---------------------------------------------------------------------- GalacEster4b_bbbb_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0 B3LYP_631g2_O pt_S0_NoSymm_input0426.dat, no previous checkpoint file, 05/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.7287477702,0.0050426548,0.0761907401 C,0,-5.4229178353,0.0883439547,0.6432516217 C,0,-5.8171018296,-0.3547901357,2.0561265605 C,0,-7.1076863576,0.3708738541,2.4611645145 C,0,-8.1002531278,0.3112764766,1.33045368 H,0,-5.0180849264,-0.0808046752,2.7486097577 H,0,-7.5189944432,-0.1376126254,3.3453110838 H,0,-9.1528467095,0.4966541285,1.5180381087 H,0,-5.3208597212,1.1778865341,0.578795827 O,0,-6.4480902346,-0.303665478,-0.2933448209 O,0,-4.2362665726,-0.573181762,0.3259861644 O,0,-5.9457185794,-1.7660431305,2.1267094904 H,0,-6.6739080649,-2.0337944595,1.5402189229 O,0,-6.7192412024,1.7100062957,2.7933932335 H,0,-7.5114141584,2.2695393486,2.7708938257 C,0,-8.7400851108,-0.0899071928,-1.0416930538 O,0,-8.4244208931,0.4217735755,-2.2440010281 O,0,-9.8126521021,-0.6190756996,-0.8608817187 C,0,-7.3730367628,1.3947937836,-2.4130889777 H,0,-7.2799613901,2.0416520347,-1.5367718589 H,0,-6.4150207117,0.9151134049,-2.6093408036 H,0,-7.6746474669,1.9939012219,-3.2737022291 C,0,-2.6890520202,0.1823001687,-1.3704758011 C,0,-1.2865875227,-1.2636032542,0.0098827525 C,0,-1.8100701071,-2.3592559459,-0.9284231449 C,0,-3.3472338308,-2.241013822,-1.1420842377 C,0,-3.8375383028,-0.7659873621,-1.0394759806 H,0,-2.3404614162,-0.0395779619,-2.3901943618 H,0,-1.6331908003,-3.3328313989,-0.4538633819 H,0,-3.5120632807,-2.5878371774,-2.1681166818 H,0,-4.6783530356,-0.5918919701,-1.7086657188 H,0,-1.6992328762,-1.4143053083,1.0145565977 O,0,-1.617624125,0.0324675569,-0.4401585846 O,0,0.1288806576,-1.3069269799,0.2186808713 O,0,-1.1764254607,-2.2810701331,-2.1994891331 H,0,-0.3248245322,-2.7557818707,-2.1150028221 O,0,-4.069240639,-3.0831672552,-0.2764153162 H,0,-4.3728241612,-2.5391574972,0.4765780732 C,0,-3.110920522,1.6572974689,-1.3259843851 O,0,-2.2557332274,2.5010727374,-0.7511041962 O,0,-4.15861794,2.0239233972,-1.8154643192 C,0,1.9554522907,0.2220468905,0.0835155097 C,0,3.7213305142,-1.4077005895,0.161401146 C,0,3.3332204336,-1.6135817041,-1.3189374615 C,0,1.8130611024,-1.724315951,-1.5327848964 C,0,0.9907164074,-0.6522125137,-0.7252075234 H,0,2.5702823071,0.7993186337,-0.6193021065 H,0,3.7918931999,-2.5528447406,-1.6558173717 H,0,1.6501191796,-1.5663658655,-2.6024160271 H,0,0.4051425173,-0.0291125237,-1.396799099 H,0,3.7715436046,-2.364453314,0.6925330569 O,0,2.7780013632,-0.6278565296,0.8864877511 O,0,4.9855574535,-0.7927597732,0.1490229575 O,0,3.7731324522,-0.5221430629,-2.11748436 H,0,4.6716133273,-0.3040052973,-1.8122366507 O,0,1.3594263522,-3.0405659704,-1.2281593981 H,0,0.9662231007,-2.9790741603,-0.335585845 C,0,1.2294208484,1.2352371202,0.9591713987 O,0,1.7161374939,1.2946771994,2.2020163464 O,0,0.3461354361,1.9546225591,0.5380121701 C,0,1.1033161206,2.270849732,3.0722981249 H,0,1.2271474379,3.2745361987,2.6597183581 H,0,0.0392175901,2.0543122947,3.1886791323 H,0,1.6255286819,2.1718000675,4.0230227561 C,0,7.3113692181,-0.7538758818,0.7988620799 C,0,6.7783204452,1.6081573211,0.7738932932 C,0,5.6490164173,1.4695148608,1.8322232139 C,0,5.5856220406,0.0421605543,2.3973194643 C,0,5.8531511623,-0.9759633097,1.2862705747 H,0,7.9632533023,-1.3755562857,1.4212565085 H,0,4.6878892449,1.7128119955,1.3570590731 H,0,6.4164798477,-0.0526022745,3.1063310352 H,0,5.7351314631,-2.0008504368,1.6560460108 H,0,6.3701977823,1.5028136017,-0.2352724698 O,0,7.7641545348,0.5721460399,0.9771480594 O,0,7.4098697688,2.8289436574,0.8453345139 H,0,7.4240690389,3.0790162078,1.7875784623 O,0,5.9119786538,2.3921141618,2.8849283493 H,0,5.3752593054,2.1082253963,3.6432901353 O,0,4.4139148736,-0.1674629311,3.1608469806 H,0,3.644125111,-0.1126471389,2.5597660517 C,0,7.4508773972,-1.3142144188,-0.6240853313 O,0,7.504351533,-0.3590316828,-1.5676469592 O,0,7.4790129988,-2.5045279862,-0.8477886146 H,0,-1.4842722508,2.0228003868,-0.3715035117 C,0,7.6380360316,-0.8348506882,-2.9224258878 H,0,7.7895831162,0.0575663214,-3.5291372581 H,0,8.4905651598,-1.5119795075,-3.0058179619 H,0,6.7294107025,-1.3599331641,-3.2307660497 Recover connectivity data from disk. NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3682 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5105 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5323 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0962 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4429 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.535 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4189 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5057 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4334 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4355 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9726 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3442 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4425 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0892 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5257 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1003 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4268 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5348 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5346 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0965 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4114 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4314 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5564 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0974 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4224 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5578 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0955 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4071 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0886 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4361 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9786 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9773 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3318 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2131 calculate D2E/DX2 analytically ! ! R44 R(40,85) 0.9839 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5327 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0978 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.4296 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.5233 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5442 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0954 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4226 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4059 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5391 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0982 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4221 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.5741 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0934 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4252 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.0873 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4421 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9737 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9773 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3361 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2145 calculate D2E/DX2 analytically ! ! R65 R(59,61) 1.4442 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.0922 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0921 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0892 calculate D2E/DX2 analytically ! ! R69 R(65,69) 1.5535 calculate D2E/DX2 analytically ! ! R70 R(65,70) 1.0949 calculate D2E/DX2 analytically ! ! R71 R(65,75) 1.4125 calculate D2E/DX2 analytically ! ! R72 R(65,82) 1.5357 calculate D2E/DX2 analytically ! ! R73 R(66,67) 1.5539 calculate D2E/DX2 analytically ! ! R74 R(66,74) 1.0937 calculate D2E/DX2 analytically ! ! R75 R(66,75) 1.4445 calculate D2E/DX2 analytically ! ! R76 R(66,76) 1.3763 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.5365 calculate D2E/DX2 analytically ! ! R78 R(67,71) 1.0994 calculate D2E/DX2 analytically ! ! R79 R(67,78) 1.4243 calculate D2E/DX2 analytically ! ! R80 R(68,69) 1.5305 calculate D2E/DX2 analytically ! ! R81 R(68,72) 1.0964 calculate D2E/DX2 analytically ! ! R82 R(68,80) 1.4141 calculate D2E/DX2 analytically ! ! R83 R(69,73) 1.0959 calculate D2E/DX2 analytically ! ! R84 R(76,77) 0.975 calculate D2E/DX2 analytically ! ! R85 R(78,79) 0.9715 calculate D2E/DX2 analytically ! ! R86 R(80,81) 0.9782 calculate D2E/DX2 analytically ! ! R87 R(82,83) 1.3437 calculate D2E/DX2 analytically ! ! R88 R(82,84) 1.2115 calculate D2E/DX2 analytically ! ! R89 R(83,86) 1.4421 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.0897 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.0919 calculate D2E/DX2 analytically ! ! R92 R(86,89) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.2229 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.3405 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.3711 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.4446 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.7051 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 106.9396 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.3386 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.2545 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 109.1409 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.8367 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.8959 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.9058 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.2184 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.3875 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.5153 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.7165 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.939 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 105.9604 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.8085 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.9341 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.3028 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.8571 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.9407 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.1888 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.3681 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 121.0814 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.1614 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.1908 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 118.7371 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.7024 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.5603 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 122.1922 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.5453 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.4156 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 105.1504 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.2771 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.324 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.0487 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.3136 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.0097 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 112.5893 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.1939 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.9241 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 106.7634 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.4953 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.3755 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.8848 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.2752 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.5513 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.8329 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.5059 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.3014 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 110.8046 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 106.615 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.2469 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.3083 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.9467 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 104.6615 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.1383 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.3064 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.3886 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 108.0298 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.3883 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 106.0968 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.4084 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.7127 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.4042 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.7346 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 118.7158 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 118.9314 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.4896 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.4729 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 116.4155 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.0733 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 122.4963 calculate D2E/DX2 analytically ! ! A76 A(39,40,85) 111.2262 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 108.3404 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 108.6283 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 112.5018 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 110.4851 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 106.5702 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 110.2907 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 111.0934 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 113.2692 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 106.015 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 105.1916 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.1861 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 111.1612 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 113.0191 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 107.6458 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 110.9919 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 107.9601 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 106.4228 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 110.7902 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 113.3096 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 105.8254 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 110.5566 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 109.0038 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 110.6762 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 107.162 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 106.9175 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 109.8897 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 110.1231 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 109.2914 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 109.7567 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 110.78 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 114.9074 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 118.5865 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 106.3409 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 105.3774 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 112.9977 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 122.7692 calculate D2E/DX2 analytically ! ! A113 A(59,58,60) 124.1356 calculate D2E/DX2 analytically ! ! A114 A(58,59,61) 115.8511 calculate D2E/DX2 analytically ! ! A115 A(59,61,62) 110.2054 calculate D2E/DX2 analytically ! ! A116 A(59,61,63) 110.0982 calculate D2E/DX2 analytically ! ! A117 A(59,61,64) 105.1334 calculate D2E/DX2 analytically ! ! A118 A(62,61,63) 109.4461 calculate D2E/DX2 analytically ! ! A119 A(62,61,64) 111.0341 calculate D2E/DX2 analytically ! ! A120 A(63,61,64) 110.8603 calculate D2E/DX2 analytically ! ! A121 A(69,65,70) 107.4184 calculate D2E/DX2 analytically ! ! A122 A(69,65,75) 113.2977 calculate D2E/DX2 analytically ! ! A123 A(69,65,82) 108.8952 calculate D2E/DX2 analytically ! ! A124 A(70,65,75) 105.6899 calculate D2E/DX2 analytically ! ! A125 A(70,65,82) 105.3942 calculate D2E/DX2 analytically ! ! A126 A(75,65,82) 115.492 calculate D2E/DX2 analytically ! ! A127 A(67,66,74) 110.4056 calculate D2E/DX2 analytically ! ! A128 A(67,66,75) 109.6438 calculate D2E/DX2 analytically ! ! A129 A(67,66,76) 112.1646 calculate D2E/DX2 analytically ! ! A130 A(74,66,75) 108.3876 calculate D2E/DX2 analytically ! ! A131 A(74,66,76) 107.7324 calculate D2E/DX2 analytically ! ! A132 A(75,66,76) 108.4028 calculate D2E/DX2 analytically ! ! A133 A(66,67,68) 111.3072 calculate D2E/DX2 analytically ! ! A134 A(66,67,71) 108.7374 calculate D2E/DX2 analytically ! ! A135 A(66,67,78) 108.1451 calculate D2E/DX2 analytically ! ! A136 A(68,67,71) 109.1758 calculate D2E/DX2 analytically ! ! A137 A(68,67,78) 109.7277 calculate D2E/DX2 analytically ! ! A138 A(71,67,78) 109.7246 calculate D2E/DX2 analytically ! ! A139 A(67,68,69) 110.1067 calculate D2E/DX2 analytically ! ! A140 A(67,68,72) 106.6712 calculate D2E/DX2 analytically ! ! A141 A(67,68,80) 111.7448 calculate D2E/DX2 analytically ! ! A142 A(69,68,72) 106.2296 calculate D2E/DX2 analytically ! ! A143 A(69,68,80) 115.9864 calculate D2E/DX2 analytically ! ! A144 A(72,68,80) 105.4225 calculate D2E/DX2 analytically ! ! A145 A(53,69,65) 107.406 calculate D2E/DX2 analytically ! ! A146 A(53,69,68) 112.5072 calculate D2E/DX2 analytically ! ! A147 A(53,69,73) 108.6691 calculate D2E/DX2 analytically ! ! A148 A(65,69,68) 107.2616 calculate D2E/DX2 analytically ! ! A149 A(65,69,73) 109.9161 calculate D2E/DX2 analytically ! ! A150 A(68,69,73) 110.9976 calculate D2E/DX2 analytically ! ! A151 A(65,75,66) 115.8986 calculate D2E/DX2 analytically ! ! A152 A(66,76,77) 106.5203 calculate D2E/DX2 analytically ! ! A153 A(67,78,79) 106.5995 calculate D2E/DX2 analytically ! ! A154 A(68,80,81) 108.1771 calculate D2E/DX2 analytically ! ! A155 A(65,82,83) 113.2601 calculate D2E/DX2 analytically ! ! A156 A(65,82,84) 122.122 calculate D2E/DX2 analytically ! ! A157 A(83,82,84) 124.6004 calculate D2E/DX2 analytically ! ! A158 A(82,83,86) 115.3931 calculate D2E/DX2 analytically ! ! A159 A(83,86,87) 105.4102 calculate D2E/DX2 analytically ! ! A160 A(83,86,88) 110.4099 calculate D2E/DX2 analytically ! ! A161 A(83,86,89) 110.2558 calculate D2E/DX2 analytically ! ! A162 A(87,86,88) 110.9009 calculate D2E/DX2 analytically ! ! A163 A(87,86,89) 110.5924 calculate D2E/DX2 analytically ! ! A164 A(88,86,89) 109.2302 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 1.3496 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -177.3178 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 178.2384 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -0.429 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -17.5315 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 165.3856 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 138.7564 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -41.4314 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -44.0675 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 135.7447 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 55.8812 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -63.0907 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -179.9877 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -62.8552 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 178.1729 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 61.276 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.9045 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 59.9326 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -56.9643 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 48.0151 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -73.2263 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 164.8811 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 157.9343 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -79.5468 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 39.3265 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 45.8748 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 165.5049 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -76.3358 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 164.6446 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -75.7252 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 42.4341 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -77.3742 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 42.2559 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 160.4152 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -63.5747 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 58.5079 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 178.0759 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -16.9958 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 161.6422 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -135.4755 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 43.1625 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 100.961 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -80.401 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 161.7095 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 41.5756 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -81.7145 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 106.061 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -135.6623 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -15.627 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.4208 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.7667 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -32.0173 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 90.4023 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -150.4082 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 175.1907 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 59.1938 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -63.1188 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 54.0846 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -61.9123 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 175.775 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -65.5466 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 178.4565 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 56.1438 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 39.0683 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -80.925 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 162.1221 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 137.8027 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -43.5671 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -102.7083 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 75.922 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 15.7384 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -165.6314 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 65.9239 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -51.0788 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -173.4302 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -55.7064 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -172.7091 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 64.9395 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -178.6962 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 64.3011 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -58.0504 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 19.8604 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -101.8953 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 146.1879 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 85.1592 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -156.0136 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -40.2771 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 30.1808 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 147.2752 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -95.8635 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 148.2018 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -94.7037 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 22.1576 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -91.9518 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 25.1426 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 142.0039 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 83.3299 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -154.109 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -37.2519 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -93.2373 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 24.8243 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 146.9402 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 151.8814 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -90.057 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 32.0588 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 33.2152 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 151.2768 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -86.6073 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 98.4714 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -27.8758 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -146.7074 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 130.2804 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -111.2128 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) 11.0888 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,85) -4.1994 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,85) 177.1916 calculate D2E/DX2 analytically ! ! D117 D(47,42,46,34) -175.2753 calculate D2E/DX2 analytically ! ! D118 D(47,42,46,45) 65.829 calculate D2E/DX2 analytically ! ! D119 D(47,42,46,50) -55.8469 calculate D2E/DX2 analytically ! ! D120 D(52,42,46,34) 64.6704 calculate D2E/DX2 analytically ! ! D121 D(52,42,46,45) -54.2253 calculate D2E/DX2 analytically ! ! D122 D(52,42,46,50) -175.9012 calculate D2E/DX2 analytically ! ! D123 D(58,42,46,34) -57.7245 calculate D2E/DX2 analytically ! ! D124 D(58,42,46,45) -176.6202 calculate D2E/DX2 analytically ! ! D125 D(58,42,46,50) 61.7039 calculate D2E/DX2 analytically ! ! D126 D(46,42,52,43) 69.6579 calculate D2E/DX2 analytically ! ! D127 D(47,42,52,43) -49.054 calculate D2E/DX2 analytically ! ! D128 D(58,42,52,43) -166.6161 calculate D2E/DX2 analytically ! ! D129 D(46,42,58,59) 134.4917 calculate D2E/DX2 analytically ! ! D130 D(46,42,58,60) -48.9634 calculate D2E/DX2 analytically ! ! D131 D(47,42,58,59) -106.9138 calculate D2E/DX2 analytically ! ! D132 D(47,42,58,60) 69.6311 calculate D2E/DX2 analytically ! ! D133 D(52,42,58,59) 13.0396 calculate D2E/DX2 analytically ! ! D134 D(52,42,58,60) -170.4155 calculate D2E/DX2 analytically ! ! D135 D(51,43,44,45) 83.9216 calculate D2E/DX2 analytically ! ! D136 D(51,43,44,48) -35.2038 calculate D2E/DX2 analytically ! ! D137 D(51,43,44,54) -156.6035 calculate D2E/DX2 analytically ! ! D138 D(52,43,44,45) -34.2176 calculate D2E/DX2 analytically ! ! D139 D(52,43,44,48) -153.343 calculate D2E/DX2 analytically ! ! D140 D(52,43,44,54) 85.2573 calculate D2E/DX2 analytically ! ! D141 D(53,43,44,45) -156.3755 calculate D2E/DX2 analytically ! ! D142 D(53,43,44,48) 84.4991 calculate D2E/DX2 analytically ! ! D143 D(53,43,44,54) -36.9006 calculate D2E/DX2 analytically ! ! D144 D(44,43,52,42) -22.4262 calculate D2E/DX2 analytically ! ! D145 D(51,43,52,42) -143.9404 calculate D2E/DX2 analytically ! ! D146 D(53,43,52,42) 96.8156 calculate D2E/DX2 analytically ! ! D147 D(44,43,53,69) -153.9519 calculate D2E/DX2 analytically ! ! D148 D(51,43,53,69) -33.657 calculate D2E/DX2 analytically ! ! D149 D(52,43,53,69) 82.5555 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) 44.1905 calculate D2E/DX2 analytically ! ! D151 D(43,44,45,49) 163.5751 calculate D2E/DX2 analytically ! ! D152 D(43,44,45,56) -80.7127 calculate D2E/DX2 analytically ! ! D153 D(48,44,45,46) 163.1341 calculate D2E/DX2 analytically ! ! D154 D(48,44,45,49) -77.4813 calculate D2E/DX2 analytically ! ! D155 D(48,44,45,56) 38.2309 calculate D2E/DX2 analytically ! ! D156 D(54,44,45,46) -77.8834 calculate D2E/DX2 analytically ! ! D157 D(54,44,45,49) 41.5012 calculate D2E/DX2 analytically ! ! D158 D(54,44,45,56) 157.2134 calculate D2E/DX2 analytically ! ! D159 D(43,44,54,55) 42.2532 calculate D2E/DX2 analytically ! ! D160 D(45,44,54,55) 165.6027 calculate D2E/DX2 analytically ! ! D161 D(48,44,54,55) -77.283 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,34) -117.5621 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,42) -0.5294 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,50) 120.5267 calculate D2E/DX2 analytically ! ! D165 D(49,45,46,34) 124.8925 calculate D2E/DX2 analytically ! ! D166 D(49,45,46,42) -118.0748 calculate D2E/DX2 analytically ! ! D167 D(49,45,46,50) 2.9813 calculate D2E/DX2 analytically ! ! D168 D(56,45,46,34) 7.2765 calculate D2E/DX2 analytically ! ! D169 D(56,45,46,42) 124.3092 calculate D2E/DX2 analytically ! ! D170 D(56,45,46,50) -114.6347 calculate D2E/DX2 analytically ! ! D171 D(44,45,56,57) 101.038 calculate D2E/DX2 analytically ! ! D172 D(46,45,56,57) -25.3485 calculate D2E/DX2 analytically ! ! D173 D(49,45,56,57) -144.0872 calculate D2E/DX2 analytically ! ! D174 D(43,53,69,65) 156.1342 calculate D2E/DX2 analytically ! ! D175 D(43,53,69,68) -86.0575 calculate D2E/DX2 analytically ! ! D176 D(43,53,69,73) 37.2696 calculate D2E/DX2 analytically ! ! D177 D(42,58,59,61) 177.8731 calculate D2E/DX2 analytically ! ! D178 D(60,58,59,61) 1.3831 calculate D2E/DX2 analytically ! ! D179 D(58,59,61,62) -60.1935 calculate D2E/DX2 analytically ! ! D180 D(58,59,61,63) 60.6319 calculate D2E/DX2 analytically ! ! D181 D(58,59,61,64) -179.9116 calculate D2E/DX2 analytically ! ! D182 D(70,65,69,53) -150.0743 calculate D2E/DX2 analytically ! ! D183 D(70,65,69,68) 88.7608 calculate D2E/DX2 analytically ! ! D184 D(70,65,69,73) -32.0149 calculate D2E/DX2 analytically ! ! D185 D(75,65,69,53) 93.5861 calculate D2E/DX2 analytically ! ! D186 D(75,65,69,68) -27.5787 calculate D2E/DX2 analytically ! ! D187 D(75,65,69,73) -148.3545 calculate D2E/DX2 analytically ! ! D188 D(82,65,69,53) -36.4055 calculate D2E/DX2 analytically ! ! D189 D(82,65,69,68) -157.5704 calculate D2E/DX2 analytically ! ! D190 D(82,65,69,73) 81.6538 calculate D2E/DX2 analytically ! ! D191 D(69,65,75,66) -36.2027 calculate D2E/DX2 analytically ! ! D192 D(70,65,75,66) -153.5573 calculate D2E/DX2 analytically ! ! D193 D(82,65,75,66) 90.3767 calculate D2E/DX2 analytically ! ! D194 D(69,65,82,83) 105.4404 calculate D2E/DX2 analytically ! ! D195 D(69,65,82,84) -73.101 calculate D2E/DX2 analytically ! ! D196 D(70,65,82,83) -139.5725 calculate D2E/DX2 analytically ! ! D197 D(70,65,82,84) 41.8861 calculate D2E/DX2 analytically ! ! D198 D(75,65,82,83) -23.339 calculate D2E/DX2 analytically ! ! D199 D(75,65,82,84) 158.1195 calculate D2E/DX2 analytically ! ! D200 D(74,66,67,68) 97.092 calculate D2E/DX2 analytically ! ! D201 D(74,66,67,71) -23.2128 calculate D2E/DX2 analytically ! ! D202 D(74,66,67,78) -142.3043 calculate D2E/DX2 analytically ! ! D203 D(75,66,67,68) -22.2583 calculate D2E/DX2 analytically ! ! D204 D(75,66,67,71) -142.5632 calculate D2E/DX2 analytically ! ! D205 D(75,66,67,78) 98.3454 calculate D2E/DX2 analytically ! ! D206 D(76,66,67,68) -142.7465 calculate D2E/DX2 analytically ! ! D207 D(76,66,67,71) 96.9486 calculate D2E/DX2 analytically ! ! D208 D(76,66,67,78) -22.1428 calculate D2E/DX2 analytically ! ! D209 D(67,66,75,65) 63.5326 calculate D2E/DX2 analytically ! ! D210 D(74,66,75,65) -57.0502 calculate D2E/DX2 analytically ! ! D211 D(76,66,75,65) -173.7203 calculate D2E/DX2 analytically ! ! D212 D(67,66,76,77) 34.4649 calculate D2E/DX2 analytically ! ! D213 D(74,66,76,77) 156.1686 calculate D2E/DX2 analytically ! ! D214 D(75,66,76,77) -86.7398 calculate D2E/DX2 analytically ! ! D215 D(66,67,68,69) -38.2548 calculate D2E/DX2 analytically ! ! D216 D(66,67,68,72) 76.5996 calculate D2E/DX2 analytically ! ! D217 D(66,67,68,80) -168.6723 calculate D2E/DX2 analytically ! ! D218 D(71,67,68,69) 81.7911 calculate D2E/DX2 analytically ! ! D219 D(71,67,68,72) -163.3545 calculate D2E/DX2 analytically ! ! D220 D(71,67,68,80) -48.6265 calculate D2E/DX2 analytically ! ! D221 D(78,67,68,69) -157.9232 calculate D2E/DX2 analytically ! ! D222 D(78,67,68,72) -43.0688 calculate D2E/DX2 analytically ! ! D223 D(78,67,68,80) 71.6593 calculate D2E/DX2 analytically ! ! D224 D(66,67,78,79) -162.8735 calculate D2E/DX2 analytically ! ! D225 D(68,67,78,79) -41.2896 calculate D2E/DX2 analytically ! ! D226 D(71,67,78,79) 78.6621 calculate D2E/DX2 analytically ! ! D227 D(67,68,69,53) -53.5976 calculate D2E/DX2 analytically ! ! D228 D(67,68,69,65) 64.296 calculate D2E/DX2 analytically ! ! D229 D(67,68,69,73) -175.615 calculate D2E/DX2 analytically ! ! D230 D(72,68,69,53) -168.7317 calculate D2E/DX2 analytically ! ! D231 D(72,68,69,65) -50.8381 calculate D2E/DX2 analytically ! ! D232 D(72,68,69,73) 69.2509 calculate D2E/DX2 analytically ! ! D233 D(80,68,69,53) 74.5239 calculate D2E/DX2 analytically ! ! D234 D(80,68,69,65) -167.5825 calculate D2E/DX2 analytically ! ! D235 D(80,68,69,73) -47.4935 calculate D2E/DX2 analytically ! ! D236 D(67,68,80,81) 65.8423 calculate D2E/DX2 analytically ! ! D237 D(69,68,80,81) -61.4693 calculate D2E/DX2 analytically ! ! D238 D(72,68,80,81) -178.6633 calculate D2E/DX2 analytically ! ! D239 D(65,82,83,86) 179.888 calculate D2E/DX2 analytically ! ! D240 D(84,82,83,86) -1.6127 calculate D2E/DX2 analytically ! ! D241 D(82,83,86,87) -173.1558 calculate D2E/DX2 analytically ! ! D242 D(82,83,86,88) -53.3271 calculate D2E/DX2 analytically ! ! D243 D(82,83,86,89) 67.464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Leave Link 103 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.728748 0.005043 0.076191 2 6 0 -5.422918 0.088344 0.643252 3 6 0 -5.817102 -0.354790 2.056127 4 6 0 -7.107686 0.370874 2.461165 5 6 0 -8.100253 0.311276 1.330454 6 1 0 -5.018085 -0.080805 2.748610 7 1 0 -7.518994 -0.137613 3.345311 8 1 0 -9.152847 0.496654 1.518038 9 1 0 -5.320860 1.177887 0.578796 10 8 0 -6.448090 -0.303665 -0.293345 11 8 0 -4.236267 -0.573182 0.325986 12 8 0 -5.945719 -1.766043 2.126709 13 1 0 -6.673908 -2.033794 1.540219 14 8 0 -6.719241 1.710006 2.793393 15 1 0 -7.511414 2.269539 2.770894 16 6 0 -8.740085 -0.089907 -1.041693 17 8 0 -8.424421 0.421774 -2.244001 18 8 0 -9.812652 -0.619076 -0.860882 19 6 0 -7.373037 1.394794 -2.413089 20 1 0 -7.279961 2.041652 -1.536772 21 1 0 -6.415021 0.915113 -2.609341 22 1 0 -7.674647 1.993901 -3.273702 23 6 0 -2.689052 0.182300 -1.370476 24 6 0 -1.286588 -1.263603 0.009883 25 6 0 -1.810070 -2.359256 -0.928423 26 6 0 -3.347234 -2.241014 -1.142084 27 6 0 -3.837538 -0.765987 -1.039476 28 1 0 -2.340461 -0.039578 -2.390194 29 1 0 -1.633191 -3.332831 -0.453863 30 1 0 -3.512063 -2.587837 -2.168117 31 1 0 -4.678353 -0.591892 -1.708666 32 1 0 -1.699233 -1.414305 1.014557 33 8 0 -1.617624 0.032468 -0.440159 34 8 0 0.128881 -1.306927 0.218681 35 8 0 -1.176425 -2.281070 -2.199489 36 1 0 -0.324825 -2.755782 -2.115003 37 8 0 -4.069241 -3.083167 -0.276415 38 1 0 -4.372824 -2.539157 0.476578 39 6 0 -3.110921 1.657297 -1.325984 40 8 0 -2.255733 2.501073 -0.751104 41 8 0 -4.158618 2.023923 -1.815464 42 6 0 1.955452 0.222047 0.083516 43 6 0 3.721331 -1.407701 0.161401 44 6 0 3.333220 -1.613582 -1.318937 45 6 0 1.813061 -1.724316 -1.532785 46 6 0 0.990716 -0.652213 -0.725208 47 1 0 2.570282 0.799319 -0.619302 48 1 0 3.791893 -2.552845 -1.655817 49 1 0 1.650119 -1.566366 -2.602416 50 1 0 0.405143 -0.029113 -1.396799 51 1 0 3.771544 -2.364453 0.692533 52 8 0 2.778001 -0.627857 0.886488 53 8 0 4.985557 -0.792760 0.149023 54 8 0 3.773132 -0.522143 -2.117484 55 1 0 4.671613 -0.304005 -1.812237 56 8 0 1.359426 -3.040566 -1.228159 57 1 0 0.966223 -2.979074 -0.335586 58 6 0 1.229421 1.235237 0.959171 59 8 0 1.716137 1.294677 2.202016 60 8 0 0.346135 1.954623 0.538012 61 6 0 1.103316 2.270850 3.072298 62 1 0 1.227147 3.274536 2.659718 63 1 0 0.039218 2.054312 3.188679 64 1 0 1.625529 2.171800 4.023023 65 6 0 7.311369 -0.753876 0.798862 66 6 0 6.778320 1.608157 0.773893 67 6 0 5.649016 1.469515 1.832223 68 6 0 5.585622 0.042161 2.397319 69 6 0 5.853151 -0.975963 1.286271 70 1 0 7.963253 -1.375556 1.421257 71 1 0 4.687889 1.712812 1.357059 72 1 0 6.416480 -0.052602 3.106331 73 1 0 5.735131 -2.000850 1.656046 74 1 0 6.370198 1.502814 -0.235272 75 8 0 7.764155 0.572146 0.977148 76 8 0 7.409870 2.828944 0.845335 77 1 0 7.424069 3.079016 1.787578 78 8 0 5.911979 2.392114 2.884928 79 1 0 5.375259 2.108225 3.643290 80 8 0 4.413915 -0.167463 3.160847 81 1 0 3.644125 -0.112647 2.559766 82 6 0 7.450877 -1.314214 -0.624085 83 8 0 7.504352 -0.359032 -1.567647 84 8 0 7.479013 -2.504528 -0.847789 85 1 0 -1.484272 2.022800 -0.371504 86 6 0 7.638036 -0.834851 -2.922426 87 1 0 7.789583 0.057566 -3.529137 88 1 0 8.490565 -1.511980 -3.005818 89 1 0 6.729411 -1.359933 -3.230766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386852 0.0225756 0.0213777 Leave Link 202 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7787.5695378274 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 01:39:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 01:39:17 2014, MaxMem= 1048576000 cpu: 21.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 01:39:17 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3-224027/Gau-106319.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 01:39:20 2014, MaxMem= 1048576000 cpu: 19.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96774398681 DIIS: error= 2.97D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96774398681 IErMin= 1 ErrMin= 2.97D-08 ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=4.25D-07 OVMax= 9.74D-07 SCF Done: E(RB3LYP) = -2856.96774399 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832483974469D+03 PE=-2.226597581905D+04 EE= 8.788954562768D+03 Leave Link 502 at Thu Mar 27 01:39:48 2014, MaxMem= 1048576000 cpu: 226.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Thu Mar 27 01:39:48 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Thu Mar 27 01:39:51 2014, MaxMem= 1048576000 cpu: 26.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 27 01:39:52 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. Leave Link 1110 at Thu Mar 27 01:55:09 2014, MaxMem= 1048576000 cpu: 7321.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574265 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 270 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 270 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 2.43D+02 4.59D+00. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 5.39D+01 1.80D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.98D-01 6.21D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.21D-03 4.06D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.59D-06 1.28D-04. 230 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 4.99D-09 4.78D-06. 15 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.04D-12 1.10D-07. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.17D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1586 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.62 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. Leave Link 1002 at Thu Mar 27 03:25:11 2014, MaxMem= 1048576000 cpu: 43099.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23126 -19.21443 -19.21179 -19.20202 -19.20168 Alpha occ. eigenvalues -- -19.19712 -19.19663 -19.19550 -19.19496 -19.19300 Alpha occ. eigenvalues -- -19.18629 -19.17548 -19.17493 -19.17386 -19.16923 Alpha occ. eigenvalues -- -19.16869 -19.16264 -19.15932 -19.15763 -19.15414 Alpha occ. eigenvalues -- -19.15127 -19.14546 -19.14469 -19.14248 -10.35387 Alpha occ. eigenvalues -- -10.33071 -10.33026 -10.32951 -10.32429 -10.31810 Alpha occ. eigenvalues -- -10.31487 -10.29126 -10.28485 -10.28355 -10.27709 Alpha occ. eigenvalues -- -10.27550 -10.27538 -10.27222 -10.27131 -10.26925 Alpha occ. eigenvalues -- -10.26815 -10.26677 -10.26552 -10.26126 -10.25630 Alpha occ. eigenvalues -- -10.25394 -10.25350 -10.25289 -10.25149 -10.24380 Alpha occ. eigenvalues -- -10.21316 -1.14278 -1.12651 -1.12198 -1.11766 Alpha occ. eigenvalues -- -1.11443 -1.10275 -1.10080 -1.07931 -1.07011 Alpha occ. eigenvalues -- -1.06254 -1.05853 -1.05125 -1.04974 -1.04641 Alpha occ. eigenvalues -- -1.04436 -1.03805 -1.03673 -1.03382 -1.03057 Alpha occ. eigenvalues -- -1.02696 -1.02434 -1.02416 -1.01875 -1.01217 Alpha occ. eigenvalues -- -0.83255 -0.82303 -0.81700 -0.81599 -0.79040 Alpha occ. eigenvalues -- -0.78171 -0.77940 -0.77754 -0.75371 -0.74070 Alpha occ. eigenvalues -- -0.73163 -0.70634 -0.69980 -0.69808 -0.68299 Alpha occ. eigenvalues -- -0.67803 -0.66895 -0.65867 -0.64920 -0.62398 Alpha occ. eigenvalues -- -0.61504 -0.61207 -0.61009 -0.60038 -0.58629 Alpha occ. eigenvalues -- -0.58303 -0.58058 -0.57751 -0.57182 -0.56761 Alpha occ. eigenvalues -- -0.56195 -0.55651 -0.55314 -0.55019 -0.54775 Alpha occ. eigenvalues -- -0.54329 -0.53818 -0.53213 -0.52911 -0.52400 Alpha occ. eigenvalues -- -0.52238 -0.52039 -0.51454 -0.51032 -0.50730 Alpha occ. eigenvalues -- -0.50336 -0.50239 -0.50089 -0.49558 -0.49140 Alpha occ. eigenvalues -- -0.49111 -0.48777 -0.48465 -0.48066 -0.47713 Alpha occ. eigenvalues -- -0.47424 -0.47158 -0.46541 -0.45990 -0.45608 Alpha occ. eigenvalues -- -0.45204 -0.45094 -0.44782 -0.44462 -0.43936 Alpha occ. eigenvalues -- -0.43592 -0.43391 -0.43121 -0.43044 -0.42611 Alpha occ. eigenvalues -- -0.42277 -0.42212 -0.41850 -0.41673 -0.41482 Alpha occ. eigenvalues -- -0.41157 -0.39970 -0.39515 -0.39339 -0.39033 Alpha occ. eigenvalues -- -0.38876 -0.38637 -0.38356 -0.37884 -0.37676 Alpha occ. eigenvalues -- -0.37356 -0.37250 -0.37081 -0.36542 -0.36331 Alpha occ. eigenvalues -- -0.35911 -0.35508 -0.35351 -0.34971 -0.34149 Alpha occ. eigenvalues -- -0.34103 -0.33839 -0.33619 -0.33284 -0.32975 Alpha occ. eigenvalues -- -0.32368 -0.31871 -0.31786 -0.31491 -0.31236 Alpha occ. eigenvalues -- -0.30528 -0.30339 -0.30271 -0.30141 -0.29967 Alpha occ. eigenvalues -- -0.29947 -0.29523 -0.29289 -0.29044 -0.28933 Alpha occ. eigenvalues -- -0.27889 -0.27792 -0.27256 -0.26216 -0.25961 Alpha occ. eigenvalues -- -0.25918 Alpha virt. eigenvalues -- -0.04955 -0.02587 -0.00600 -0.00225 0.02884 Alpha virt. eigenvalues -- 0.03125 0.04143 0.05649 0.05864 0.06510 Alpha virt. eigenvalues -- 0.06602 0.07146 0.07434 0.07895 0.08426 Alpha virt. eigenvalues -- 0.08600 0.08780 0.08989 0.09513 0.10027 Alpha virt. eigenvalues -- 0.10770 0.10851 0.10997 0.11385 0.11905 Alpha virt. eigenvalues -- 0.12140 0.12564 0.12699 0.12888 0.13028 Alpha virt. eigenvalues -- 0.13157 0.13565 0.13712 0.13882 0.14016 Alpha virt. eigenvalues -- 0.14364 0.14441 0.14580 0.14706 0.14759 Alpha virt. eigenvalues -- 0.15052 0.15234 0.15279 0.15598 0.15803 Alpha virt. eigenvalues -- 0.16073 0.16392 0.16573 0.16892 0.17175 Alpha virt. eigenvalues -- 0.17496 0.17792 0.18065 0.18361 0.18896 Alpha virt. eigenvalues -- 0.18972 0.19316 0.19536 0.19699 0.20059 Alpha virt. eigenvalues -- 0.20463 0.20797 0.21462 0.21605 0.22023 Alpha virt. eigenvalues -- 0.22459 0.23149 0.23511 0.23741 0.24059 Alpha virt. eigenvalues -- 0.24548 0.24824 0.25259 0.26120 0.26231 Alpha virt. eigenvalues -- 0.27004 0.27895 0.28389 0.29014 0.30077 Alpha virt. eigenvalues -- 0.30406 0.30938 0.31256 0.31426 0.31758 Alpha virt. eigenvalues -- 0.32569 0.32984 0.33109 0.34355 0.35256 Alpha virt. eigenvalues -- 0.35950 0.36780 0.38330 0.38647 0.39164 Alpha virt. eigenvalues -- 0.40843 0.41456 0.46968 0.48218 0.48279 Alpha virt. eigenvalues -- 0.48517 0.48671 0.49261 0.49509 0.50181 Alpha virt. eigenvalues -- 0.50328 0.50612 0.51375 0.51700 0.51953 Alpha virt. eigenvalues -- 0.52202 0.52765 0.52935 0.53247 0.53594 Alpha virt. eigenvalues -- 0.54206 0.54543 0.55001 0.55321 0.55589 Alpha virt. eigenvalues -- 0.55895 0.56037 0.56237 0.56708 0.56894 Alpha virt. eigenvalues -- 0.57343 0.57848 0.57987 0.58146 0.58679 Alpha virt. eigenvalues -- 0.59015 0.59383 0.59484 0.59586 0.59964 Alpha virt. eigenvalues -- 0.60386 0.61215 0.61433 0.61704 0.61972 Alpha virt. eigenvalues -- 0.62144 0.62217 0.62887 0.63348 0.64481 Alpha virt. eigenvalues -- 0.64748 0.64899 0.65907 0.66119 0.66719 Alpha virt. eigenvalues -- 0.66985 0.67653 0.67811 0.68092 0.68824 Alpha virt. eigenvalues -- 0.69137 0.69811 0.70554 0.70784 0.70941 Alpha virt. eigenvalues -- 0.71176 0.71449 0.71985 0.72651 0.72971 Alpha virt. eigenvalues -- 0.73236 0.74104 0.74528 0.75114 0.75341 Alpha virt. eigenvalues -- 0.75912 0.76402 0.76958 0.77710 0.78077 Alpha virt. eigenvalues -- 0.78183 0.78600 0.78707 0.79102 0.79844 Alpha virt. eigenvalues -- 0.80159 0.80805 0.81080 0.81197 0.81723 Alpha virt. eigenvalues -- 0.81953 0.82173 0.82756 0.82818 0.83459 Alpha virt. eigenvalues -- 0.83749 0.84094 0.84362 0.84527 0.84743 Alpha virt. eigenvalues -- 0.85049 0.85571 0.86226 0.86590 0.86742 Alpha virt. eigenvalues -- 0.86971 0.87377 0.87516 0.87743 0.88016 Alpha virt. eigenvalues -- 0.88370 0.88746 0.89083 0.89278 0.89493 Alpha virt. eigenvalues -- 0.89843 0.90236 0.90480 0.90925 0.91295 Alpha virt. eigenvalues -- 0.91804 0.92156 0.92853 0.92978 0.93738 Alpha virt. eigenvalues -- 0.94076 0.94664 0.94884 0.95182 0.95762 Alpha virt. eigenvalues -- 0.95868 0.96549 0.96914 0.97168 0.97380 Alpha virt. eigenvalues -- 0.98004 0.98573 0.99218 0.99338 0.99609 Alpha virt. eigenvalues -- 1.01142 1.01332 1.01709 1.02294 1.02320 Alpha virt. eigenvalues -- 1.02711 1.03282 1.03967 1.04224 1.05008 Alpha virt. eigenvalues -- 1.05150 1.05359 1.06055 1.06374 1.07271 Alpha virt. eigenvalues -- 1.07502 1.07707 1.08149 1.08728 1.09130 Alpha virt. eigenvalues -- 1.09278 1.10178 1.10319 1.10987 1.11190 Alpha virt. eigenvalues -- 1.11900 1.11971 1.12574 1.13059 1.13263 Alpha virt. eigenvalues -- 1.14138 1.14311 1.14973 1.15927 1.16339 Alpha virt. eigenvalues -- 1.17190 1.18011 1.18655 1.18892 1.19343 Alpha virt. eigenvalues -- 1.19967 1.20772 1.21148 1.22277 1.22831 Alpha virt. eigenvalues -- 1.23122 1.23679 1.24248 1.24605 1.26459 Alpha virt. eigenvalues -- 1.26861 1.27563 1.28037 1.28276 1.29191 Alpha virt. eigenvalues -- 1.29718 1.30469 1.30697 1.31519 1.32668 Alpha virt. eigenvalues -- 1.33271 1.33671 1.34077 1.34942 1.35336 Alpha virt. eigenvalues -- 1.35568 1.36479 1.38010 1.38163 1.38552 Alpha virt. eigenvalues -- 1.38877 1.39614 1.39966 1.40058 1.40942 Alpha virt. eigenvalues -- 1.41399 1.41729 1.42824 1.43821 1.44114 Alpha virt. eigenvalues -- 1.44823 1.46275 1.46513 1.47405 1.47825 Alpha virt. eigenvalues -- 1.48345 1.48850 1.49676 1.50169 1.50990 Alpha virt. eigenvalues -- 1.51682 1.52190 1.52927 1.53379 1.53943 Alpha virt. eigenvalues -- 1.54350 1.55217 1.55561 1.56508 1.57549 Alpha virt. eigenvalues -- 1.57790 1.58407 1.58882 1.59129 1.60012 Alpha virt. eigenvalues -- 1.60652 1.61084 1.62056 1.62195 1.62811 Alpha virt. eigenvalues -- 1.63005 1.63529 1.64027 1.64240 1.64814 Alpha virt. eigenvalues -- 1.65299 1.65660 1.66466 1.66729 1.66842 Alpha virt. eigenvalues -- 1.67191 1.68068 1.69012 1.69215 1.69870 Alpha virt. eigenvalues -- 1.69900 1.70822 1.71100 1.71509 1.72211 Alpha virt. eigenvalues -- 1.72875 1.73185 1.73281 1.73702 1.74060 Alpha virt. eigenvalues -- 1.74298 1.74848 1.75555 1.75951 1.76119 Alpha virt. eigenvalues -- 1.76523 1.77068 1.77515 1.77693 1.78045 Alpha virt. eigenvalues -- 1.78659 1.78945 1.79303 1.79770 1.80527 Alpha virt. eigenvalues -- 1.80837 1.80999 1.81372 1.81659 1.82368 Alpha virt. eigenvalues -- 1.82667 1.83026 1.83712 1.83950 1.84123 Alpha virt. eigenvalues -- 1.84587 1.84883 1.85717 1.85725 1.86219 Alpha virt. eigenvalues -- 1.86584 1.87671 1.87689 1.88193 1.88594 Alpha virt. eigenvalues -- 1.89187 1.89535 1.89760 1.90172 1.90412 Alpha virt. eigenvalues -- 1.91587 1.92402 1.92714 1.93083 1.94147 Alpha virt. eigenvalues -- 1.94650 1.95111 1.95813 1.96441 1.97048 Alpha virt. eigenvalues -- 1.97190 1.97447 1.97846 1.98299 1.98373 Alpha virt. eigenvalues -- 1.98791 1.98905 1.99350 1.99449 2.00602 Alpha virt. eigenvalues -- 2.01319 2.01733 2.02091 2.02596 2.03294 Alpha virt. eigenvalues -- 2.03904 2.04603 2.05296 2.05499 2.05624 Alpha virt. eigenvalues -- 2.06435 2.06791 2.07127 2.07753 2.08487 Alpha virt. eigenvalues -- 2.09209 2.09409 2.09711 2.10328 2.10518 Alpha virt. eigenvalues -- 2.11071 2.11280 2.11907 2.12576 2.12964 Alpha virt. eigenvalues -- 2.13169 2.13980 2.14426 2.15206 2.15809 Alpha virt. eigenvalues -- 2.16248 2.16417 2.18156 2.18648 2.19059 Alpha virt. eigenvalues -- 2.19578 2.19999 2.20365 2.21850 2.22516 Alpha virt. eigenvalues -- 2.22802 2.23136 2.24300 2.24836 2.25040 Alpha virt. eigenvalues -- 2.25551 2.26961 2.27059 2.27738 2.28033 Alpha virt. eigenvalues -- 2.28450 2.29184 2.29285 2.31101 2.31810 Alpha virt. eigenvalues -- 2.32105 2.32468 2.32856 2.33067 2.34524 Alpha virt. eigenvalues -- 2.35671 2.35866 2.36656 2.37136 2.37962 Alpha virt. eigenvalues -- 2.38177 2.39014 2.39400 2.40868 2.42089 Alpha virt. eigenvalues -- 2.42577 2.43033 2.43720 2.44266 2.45126 Alpha virt. eigenvalues -- 2.45724 2.46063 2.46435 2.47243 2.48076 Alpha virt. eigenvalues -- 2.48734 2.49566 2.49655 2.49701 2.50070 Alpha virt. eigenvalues -- 2.50967 2.52055 2.52930 2.53414 2.54052 Alpha virt. eigenvalues -- 2.55249 2.55638 2.56079 2.56537 2.57046 Alpha virt. eigenvalues -- 2.57245 2.57801 2.58531 2.59200 2.59792 Alpha virt. eigenvalues -- 2.60987 2.61320 2.62522 2.64189 2.64450 Alpha virt. eigenvalues -- 2.65244 2.65648 2.66602 2.67147 2.67718 Alpha virt. eigenvalues -- 2.68056 2.68902 2.69703 2.70629 2.71663 Alpha virt. eigenvalues -- 2.72491 2.72892 2.73729 2.74467 2.74532 Alpha virt. eigenvalues -- 2.76961 2.77286 2.77686 2.79064 2.79581 Alpha virt. eigenvalues -- 2.80557 2.80991 2.82161 2.82627 2.84804 Alpha virt. eigenvalues -- 2.85445 2.86582 2.87381 2.87812 2.88690 Alpha virt. eigenvalues -- 2.89434 2.90065 2.91179 2.92885 2.93873 Alpha virt. eigenvalues -- 2.94487 2.94922 2.95895 2.96745 2.97267 Alpha virt. eigenvalues -- 2.97416 2.99432 3.00050 3.00467 3.01621 Alpha virt. eigenvalues -- 3.02235 3.05156 3.05654 3.06636 3.07136 Alpha virt. eigenvalues -- 3.07992 3.08835 3.09548 3.10795 3.14874 Alpha virt. eigenvalues -- 3.15150 3.15523 3.17525 3.24335 3.72552 Alpha virt. eigenvalues -- 3.75445 3.78615 3.85673 3.88331 3.89790 Alpha virt. eigenvalues -- 3.92391 3.93385 3.94888 3.97622 3.99092 Alpha virt. eigenvalues -- 4.00425 4.02736 4.05103 4.05460 4.09548 Alpha virt. eigenvalues -- 4.12195 4.16077 4.18226 4.19976 4.23934 Alpha virt. eigenvalues -- 4.24707 4.25541 4.26274 4.28060 4.29059 Alpha virt. eigenvalues -- 4.30501 4.32251 4.34003 4.34328 4.35641 Alpha virt. eigenvalues -- 4.37760 4.38599 4.39833 4.42271 4.44452 Alpha virt. eigenvalues -- 4.48969 4.50327 4.53571 4.55729 4.57373 Alpha virt. eigenvalues -- 4.59043 4.62167 4.65952 4.66928 4.69926 Alpha virt. eigenvalues -- 4.71345 4.75598 4.78309 4.86224 4.91652 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.292847 2 C 0.380741 3 C 0.063648 4 C 0.092147 5 C -0.242905 6 H 0.177140 7 H 0.152736 8 H 0.173932 9 H 0.176863 10 O -0.538172 11 O -0.549141 12 O -0.620604 13 H 0.412099 14 O -0.625348 15 H 0.398204 16 C 0.558308 17 O -0.433137 18 O -0.434800 19 C -0.232441 20 H 0.164147 21 H 0.195629 22 H 0.177385 23 C 0.054921 24 C 0.390910 25 C 0.021056 26 C 0.145831 27 C 0.032362 28 H 0.194974 29 H 0.151051 30 H 0.164531 31 H 0.200617 32 H 0.155733 33 O -0.549136 34 O -0.549034 35 O -0.665419 36 H 0.438377 37 O -0.653700 38 H 0.421478 39 C 0.597078 40 O -0.591087 41 O -0.481751 42 C 0.018152 43 C 0.357460 44 C 0.058186 45 C 0.099980 46 C 0.098930 47 H 0.203427 48 H 0.165392 49 H 0.175174 50 H 0.190549 51 H 0.156846 52 O -0.526677 53 O -0.536221 54 O -0.649986 55 H 0.426939 56 O -0.653939 57 H 0.424825 58 C 0.653333 59 O -0.442588 60 O -0.494562 61 C -0.229387 62 H 0.185156 63 H 0.183680 64 H 0.181032 65 C 0.037436 66 C 0.341875 67 C 0.108072 68 C 0.093826 69 C 0.063331 70 H 0.183756 71 H 0.124586 72 H 0.160962 73 H 0.165145 74 H 0.140262 75 O -0.498026 76 O -0.610431 77 H 0.422607 78 O -0.664622 79 H 0.411407 80 O -0.674920 81 H 0.446371 82 C 0.628572 83 O -0.444087 84 O -0.481933 85 H 0.482314 86 C -0.230106 87 H 0.177223 88 H 0.182606 89 H 0.170001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292847 2 C 0.557604 3 C 0.240788 4 C 0.244883 5 C -0.068974 10 O -0.538172 11 O -0.549141 12 O -0.208505 14 O -0.227144 16 C 0.558308 17 O -0.433137 18 O -0.434800 19 C 0.304719 23 C 0.249894 24 C 0.546643 25 C 0.172107 26 C 0.310362 27 C 0.232979 33 O -0.549136 34 O -0.549034 35 O -0.227042 37 O -0.232222 39 C 0.597078 40 O -0.108772 41 O -0.481751 42 C 0.221579 43 C 0.514306 44 C 0.223578 45 C 0.275154 46 C 0.289479 52 O -0.526677 53 O -0.536221 54 O -0.223047 56 O -0.229114 58 C 0.653333 59 O -0.442588 60 O -0.494562 61 C 0.320482 65 C 0.221192 66 C 0.482137 67 C 0.232657 68 C 0.254788 69 C 0.228476 75 O -0.498026 76 O -0.187823 78 O -0.253215 80 O -0.228549 82 C 0.628572 83 O -0.444087 84 O -0.481933 86 C 0.299724 APT charges: 1 1 C 0.448562 2 C 0.912055 3 C 0.329282 4 C 0.498730 5 C -0.266945 6 H 0.004102 7 H -0.080346 8 H 0.049130 9 H -0.040625 10 O -0.862318 11 O -0.867956 12 O -0.572443 13 H 0.260935 14 O -0.590665 15 H 0.255165 16 C 1.222803 17 O -0.820866 18 O -0.753954 19 C 0.470638 20 H -0.007832 21 H 0.012873 22 H -0.015159 23 C 0.359600 24 C 0.977839 25 C 0.281438 26 C 0.471118 27 C 0.416947 28 H -0.013028 29 H -0.036329 30 H -0.040006 31 H 0.017146 32 H -0.067095 33 O -0.821497 34 O -0.899447 35 O -0.695230 36 H 0.390274 37 O -0.647331 38 H 0.346062 39 C 1.117456 40 O -0.766044 41 O -0.794106 42 C 0.336740 43 C 0.961128 44 C 0.345708 45 C 0.420138 46 C 0.399565 47 H 0.013168 48 H -0.050102 49 H -0.027714 50 H 0.025286 51 H -0.055240 52 O -0.851858 53 O -0.931013 54 O -0.621330 55 H 0.304714 56 O -0.689635 57 H 0.325675 58 C 1.113655 59 O -0.833596 60 O -0.787061 61 C 0.470477 62 H -0.005798 63 H -0.011591 64 H 0.011014 65 C 0.386644 66 C 0.904273 67 C 0.351829 68 C 0.390153 69 C 0.445691 70 H -0.029932 71 H -0.084331 72 H -0.025019 73 H -0.040348 74 H -0.045659 75 O -0.753345 76 O -0.671336 77 H 0.329672 78 O -0.618536 79 H 0.283392 80 O -0.694000 81 H 0.380176 82 C 0.978133 83 O -0.794709 84 O -0.676817 85 H 0.486390 86 C 0.479167 87 H 0.004543 88 H -0.010151 89 H -0.021143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.448562 2 C 0.871430 3 C 0.333385 4 C 0.418385 5 C -0.217815 10 O -0.862318 11 O -0.867956 12 O -0.311508 14 O -0.335499 16 C 1.222803 17 O -0.820866 18 O -0.753954 19 C 0.460519 23 C 0.346573 24 C 0.910745 25 C 0.245109 26 C 0.431112 27 C 0.434093 33 O -0.821497 34 O -0.899447 35 O -0.304956 37 O -0.301269 39 C 1.117456 40 O -0.279654 41 O -0.794106 42 C 0.349908 43 C 0.905889 44 C 0.295606 45 C 0.392424 46 C 0.424851 52 O -0.851858 53 O -0.931013 54 O -0.316616 56 O -0.363961 58 C 1.113655 59 O -0.833596 60 O -0.787061 61 C 0.464103 65 C 0.356712 66 C 0.858614 67 C 0.267498 68 C 0.365133 69 C 0.405342 75 O -0.753345 76 O -0.341665 78 O -0.335144 80 O -0.313824 82 C 0.978133 83 O -0.794709 84 O -0.676817 86 C 0.452415 Electronic spatial extent (au): = 47527.4801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3014 Y= 1.2912 Z= 3.1834 Tot= 4.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -343.3582 YY= -310.4748 ZZ= -278.9801 XY= -26.3110 XZ= -24.6700 YZ= 7.1900 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4205 YY= 0.4629 ZZ= 31.9576 XY= -26.3110 XZ= -24.6700 YZ= 7.1900 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 275.5580 YYY= 157.1049 ZZZ= -65.5546 XYY= -10.8185 XXY= 174.1246 XXZ= 145.4304 XZZ= 89.1204 YZZ= 90.1488 YYZ= 24.7048 XYZ= -4.0629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56817.6831 YYYY= -4556.3737 ZZZZ= -4730.2203 XXXY= -2335.2633 XXXZ= -3407.6697 YYYX= 82.1484 YYYZ= -695.1848 ZZZX= -845.8330 ZZZY= -561.3861 XXYY= -9537.1062 XXZZ= -8417.2592 YYZZ= -1466.5464 XXYZ= -213.7037 YYXZ= -168.3394 ZZXY= 0.9255 N-N= 7.787569537827D+03 E-N=-2.226597585792D+04 KE= 2.832483974469D+03 Exact polarizability: 420.148 -6.899 301.849 -0.642 19.527 326.869 Approx polarizability: 504.004 -1.032 470.163 4.973 4.301 500.505 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 03:25:12 2014, MaxMem= 1048576000 cpu: 9.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 03:25:13 2014, MaxMem= 1048576000 cpu: 6.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 03:25:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 27 03:39:39 2014, MaxMem= 1048576000 cpu: 6911.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.05431196D-01 5.07987943D-01 1.25244008D+00 Polarizability= 4.20148275D+02-6.89891561D+00 3.01848635D+02 -6.42031976D-01 1.95265279D+01 3.26868520D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.7051 -1.4402 -0.0018 0.0008 0.0013 3.0006 Low frequencies --- 7.1056 9.3364 15.0111 Diagonal vibrational polarizability: 841.1474948 215.1087645 516.7966906 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 -- 6.9157 9.2510 14.9944 Red. masses -- 6.9164 7.6116 6.8652 Frc consts -- 0.0002 0.0004 0.0009 IR Inten -- 0.8709 0.2093 1.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.01 0.03 0.01 0.09 0.03 0.04 0.00 2 6 0.03 -0.02 -0.02 0.05 -0.03 0.01 0.03 0.00 0.01 3 6 0.03 0.05 0.00 0.09 -0.04 0.02 0.02 -0.10 -0.02 4 6 0.09 0.15 -0.01 0.12 -0.01 0.07 0.02 -0.13 0.03 5 6 0.06 0.17 0.01 0.08 0.01 0.11 0.03 -0.05 0.02 6 1 0.06 0.03 -0.03 0.12 -0.05 -0.01 0.02 -0.15 0.00 7 1 0.07 0.22 0.02 0.14 -0.01 0.08 0.02 -0.20 -0.01 8 1 0.08 0.24 0.02 0.09 0.03 0.15 0.03 -0.06 0.03 9 1 0.09 -0.03 -0.06 0.06 -0.04 0.01 0.03 0.00 0.09 10 8 0.00 0.00 0.01 0.01 -0.01 0.04 0.03 0.07 -0.02 11 8 -0.01 -0.10 -0.02 0.03 -0.05 -0.04 0.03 0.01 -0.02 12 8 -0.06 0.07 0.06 0.07 -0.03 0.02 0.02 -0.11 -0.12 13 1 -0.08 0.09 0.08 0.04 -0.01 0.05 0.03 -0.07 -0.15 14 8 0.18 0.14 -0.07 0.16 -0.02 0.06 0.02 -0.16 0.13 15 1 0.21 0.20 -0.09 0.17 0.00 0.08 0.02 -0.16 0.18 16 6 -0.01 0.11 0.04 -0.02 0.03 0.13 0.03 0.12 -0.01 17 8 0.00 0.03 0.01 -0.06 0.02 0.12 0.03 0.20 0.03 18 8 -0.04 0.19 0.09 -0.02 0.05 0.18 0.03 0.11 -0.04 19 6 0.06 -0.05 -0.06 -0.04 -0.01 0.08 0.03 0.21 0.09 20 1 0.15 -0.03 -0.09 0.02 -0.01 0.07 0.03 0.15 0.14 21 1 0.02 -0.14 -0.08 -0.07 -0.03 0.03 0.03 0.23 0.06 22 1 0.08 -0.06 -0.08 -0.07 0.01 0.09 0.03 0.27 0.13 23 6 0.00 -0.08 -0.01 -0.02 0.00 -0.06 0.01 0.00 -0.04 24 6 0.00 -0.07 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 25 6 0.01 -0.07 -0.01 0.01 0.01 -0.10 -0.02 -0.02 0.02 26 6 0.01 -0.08 -0.03 0.01 -0.01 -0.09 -0.01 0.01 -0.03 27 6 0.00 -0.08 -0.02 -0.01 -0.02 -0.05 0.01 0.01 -0.03 28 1 0.02 -0.08 0.00 -0.04 0.01 -0.07 0.00 -0.01 -0.04 29 1 0.01 -0.07 -0.02 0.03 0.00 -0.11 -0.05 -0.01 0.05 30 1 0.02 -0.07 -0.03 0.01 0.01 -0.09 0.02 0.03 -0.05 31 1 0.00 -0.08 -0.02 -0.02 -0.01 -0.03 0.00 0.02 -0.02 32 1 0.00 -0.09 -0.01 0.00 -0.01 -0.09 -0.04 0.04 -0.01 33 8 -0.01 -0.07 0.01 0.00 0.00 -0.08 0.02 -0.01 -0.05 34 8 0.00 -0.07 0.00 0.00 0.01 -0.08 -0.02 -0.02 0.03 35 8 0.02 -0.06 -0.01 0.01 0.03 -0.10 0.02 -0.08 0.03 36 1 0.02 -0.06 0.00 0.01 0.03 -0.10 0.01 -0.09 0.07 37 8 0.01 -0.09 -0.03 0.02 -0.03 -0.10 -0.06 0.01 -0.08 38 1 -0.02 -0.08 -0.05 0.03 -0.05 -0.09 -0.03 -0.02 -0.05 39 6 0.01 -0.08 -0.03 -0.04 0.00 -0.05 0.03 0.00 -0.04 40 8 0.00 -0.08 -0.01 -0.03 0.00 -0.06 0.03 -0.01 -0.03 41 8 0.02 -0.08 -0.05 -0.05 -0.01 -0.02 0.03 0.01 -0.05 42 6 -0.02 -0.05 0.02 -0.01 0.03 -0.08 0.01 -0.05 0.02 43 6 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.04 0.05 44 6 0.01 0.00 -0.01 0.02 0.01 -0.02 0.00 -0.08 0.06 45 6 0.01 -0.03 0.00 0.02 0.02 -0.06 0.00 -0.09 0.07 46 6 0.00 -0.05 0.01 0.00 0.02 -0.08 0.01 -0.06 0.03 47 1 -0.02 -0.03 0.03 0.00 0.02 -0.08 0.02 -0.07 0.02 48 1 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 -0.09 0.08 49 1 0.00 -0.02 0.00 0.06 0.03 -0.07 0.00 -0.13 0.06 50 1 -0.01 -0.04 0.02 0.00 0.00 -0.09 0.03 -0.06 0.00 51 1 0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 -0.03 0.07 52 8 0.00 -0.05 0.01 -0.03 0.04 -0.05 -0.01 -0.05 0.04 53 8 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 54 8 -0.02 0.01 0.00 0.05 0.00 -0.01 -0.01 -0.10 0.02 55 1 -0.02 0.03 0.00 0.05 -0.01 0.01 -0.01 -0.09 0.02 56 8 0.03 -0.04 -0.01 0.00 0.02 -0.09 0.00 -0.08 0.12 57 1 0.03 -0.05 -0.01 0.00 0.01 -0.09 -0.02 -0.04 0.11 58 6 -0.03 -0.07 0.04 -0.03 0.05 -0.11 0.01 -0.04 0.01 59 8 -0.03 -0.09 0.04 -0.05 0.06 -0.10 0.00 -0.03 0.01 60 8 -0.04 -0.07 0.05 -0.02 0.04 -0.14 0.02 -0.03 -0.01 61 6 -0.04 -0.11 0.06 -0.07 0.08 -0.13 0.00 -0.01 -0.01 62 1 -0.05 -0.10 0.08 -0.06 0.07 -0.14 0.01 -0.02 -0.02 63 1 -0.04 -0.12 0.06 -0.07 0.08 -0.15 0.00 0.00 -0.01 64 1 -0.04 -0.12 0.06 -0.09 0.09 -0.12 0.00 0.00 0.00 65 6 0.00 0.06 -0.02 -0.03 -0.02 0.10 0.00 0.07 0.00 66 6 -0.06 0.05 0.02 0.00 -0.02 0.06 -0.07 0.05 -0.06 67 6 -0.05 0.00 0.02 -0.04 0.00 0.02 -0.05 0.05 -0.04 68 6 -0.01 -0.01 0.00 -0.07 0.01 0.03 -0.01 0.06 0.00 69 6 0.01 0.02 -0.02 -0.05 0.00 0.05 0.01 0.04 0.02 70 1 0.02 0.07 -0.04 -0.06 -0.03 0.12 0.02 0.10 0.01 71 1 -0.06 -0.01 0.03 -0.02 0.01 -0.01 -0.06 0.01 -0.03 72 1 0.00 0.00 -0.01 -0.10 0.01 0.06 0.00 0.10 -0.01 73 1 0.04 0.01 -0.03 -0.07 0.00 0.06 0.04 0.05 0.05 74 1 -0.06 0.06 0.02 0.03 -0.02 0.04 -0.08 0.01 -0.05 75 8 -0.03 0.07 0.00 -0.02 -0.03 0.10 -0.04 0.08 -0.04 76 8 -0.09 0.06 0.04 0.01 -0.03 0.07 -0.10 0.07 -0.10 77 1 -0.09 0.05 0.04 -0.02 -0.02 0.06 -0.09 0.10 -0.11 78 8 -0.07 -0.01 0.04 -0.06 0.01 0.02 -0.06 0.09 -0.07 79 1 -0.05 -0.03 0.04 -0.09 0.02 0.01 -0.04 0.09 -0.05 80 8 0.00 -0.05 0.01 -0.10 0.03 0.00 0.01 0.05 0.02 81 1 0.00 -0.06 0.01 -0.08 0.04 -0.02 0.00 0.02 0.02 82 6 0.01 0.09 -0.03 0.01 -0.04 0.11 0.00 0.03 0.02 83 8 -0.02 0.11 -0.02 0.05 -0.05 0.10 -0.05 0.00 -0.01 84 8 0.03 0.09 -0.05 0.01 -0.04 0.12 0.03 0.02 0.05 85 1 -0.01 -0.08 0.01 -0.02 0.01 -0.08 0.02 -0.02 -0.03 86 6 -0.02 0.13 -0.03 0.09 -0.06 0.11 -0.05 -0.03 0.00 87 1 -0.04 0.15 -0.01 0.11 -0.07 0.10 -0.08 -0.05 -0.03 88 1 0.00 0.15 -0.04 0.09 -0.07 0.14 -0.04 -0.01 0.01 89 1 -0.01 0.12 -0.03 0.10 -0.07 0.09 -0.04 -0.06 0.02 4 5 6 A A A Frequencies -- 18.6366 25.1175 26.9566 Red. masses -- 7.2680 7.6801 6.4981 Frc consts -- 0.0015 0.0029 0.0028 IR Inten -- 1.2603 1.2270 0.8100 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.04 0.02 2 6 0.02 0.08 0.01 -0.03 -0.01 0.05 0.02 0.04 -0.02 3 6 0.04 0.07 0.01 -0.07 -0.01 0.03 0.05 0.08 0.00 4 6 0.01 0.02 0.02 -0.08 0.01 0.00 0.04 0.06 0.00 5 6 0.01 -0.04 0.02 -0.04 0.03 -0.03 0.02 -0.02 0.02 6 1 0.04 0.11 0.01 -0.09 -0.01 0.06 0.06 0.11 -0.02 7 1 0.04 0.01 0.03 -0.11 0.01 -0.02 0.08 0.09 0.03 8 1 0.00 -0.10 0.03 -0.05 0.05 -0.06 0.02 -0.05 0.03 9 1 -0.01 0.08 0.00 -0.02 -0.01 0.05 0.01 0.04 -0.05 10 8 0.03 0.04 0.02 -0.01 -0.01 0.02 0.02 0.01 0.00 11 8 0.04 0.12 0.01 -0.03 -0.02 0.08 0.02 0.05 -0.03 12 8 0.11 0.07 0.02 -0.09 -0.01 0.03 0.08 0.08 0.04 13 1 0.10 0.03 0.05 -0.05 0.00 -0.01 0.05 0.05 0.09 14 8 -0.05 0.04 0.00 -0.07 0.00 0.02 0.01 0.08 -0.07 15 1 -0.08 0.00 0.01 -0.06 0.01 0.00 0.00 0.06 -0.08 16 6 0.02 -0.08 0.02 0.02 0.04 -0.05 0.01 -0.10 0.03 17 8 -0.01 -0.04 0.03 0.07 0.03 -0.04 -0.04 -0.08 0.03 18 8 0.06 -0.15 0.01 -0.01 0.08 -0.08 0.04 -0.17 0.04 19 6 -0.08 0.04 0.05 0.10 0.00 -0.02 -0.10 -0.01 0.03 20 1 -0.15 0.05 0.06 0.10 -0.01 -0.02 -0.15 0.00 0.02 21 1 -0.03 0.12 0.08 0.09 -0.03 0.00 -0.06 0.05 0.05 22 1 -0.11 0.02 0.05 0.14 0.01 -0.03 -0.13 -0.05 0.02 23 6 0.01 0.01 -0.06 0.02 0.00 0.13 0.02 0.06 -0.03 24 6 0.00 0.05 -0.01 0.04 -0.05 0.04 0.00 0.02 -0.04 25 6 -0.03 0.01 0.05 0.01 0.00 0.00 -0.01 0.04 -0.05 26 6 -0.03 0.03 0.05 0.01 0.00 0.06 -0.01 0.06 -0.06 27 6 0.00 0.05 0.01 0.01 0.00 0.08 0.01 0.06 -0.04 28 1 -0.02 -0.02 -0.06 0.04 0.02 0.13 0.01 0.08 -0.04 29 1 -0.04 0.03 0.10 0.03 -0.03 -0.06 -0.02 0.03 -0.06 30 1 -0.04 0.00 0.07 -0.03 0.00 0.07 -0.01 0.08 -0.06 31 1 -0.01 0.03 0.02 0.03 0.02 0.07 0.01 0.08 -0.03 32 1 -0.01 0.11 0.00 0.09 -0.12 0.05 -0.02 0.03 -0.05 33 8 0.03 0.03 -0.08 0.00 -0.03 0.15 0.02 0.03 -0.04 34 8 0.00 0.02 -0.01 0.05 -0.06 -0.02 -0.01 0.00 -0.02 35 8 -0.03 -0.06 0.04 -0.03 0.07 -0.02 0.00 0.05 -0.05 36 1 -0.04 -0.07 0.06 -0.03 0.06 -0.07 -0.01 0.04 -0.05 37 8 -0.04 0.08 0.09 0.05 0.00 0.09 -0.02 0.06 -0.07 38 1 0.01 0.10 0.09 0.02 0.01 0.07 0.00 0.05 -0.06 39 6 0.03 0.02 -0.09 0.04 0.01 0.15 0.02 0.06 0.01 40 8 0.04 0.02 -0.12 0.07 0.00 0.10 0.03 0.04 0.04 41 8 0.03 0.02 -0.09 0.02 0.02 0.19 0.03 0.08 0.02 42 6 0.03 -0.03 -0.04 0.02 -0.02 -0.07 0.01 -0.03 0.04 43 6 0.00 -0.05 0.00 0.01 -0.03 -0.05 0.01 -0.03 -0.01 44 6 0.00 -0.08 0.00 0.01 -0.04 -0.05 0.01 0.00 -0.01 45 6 -0.01 -0.07 0.01 0.01 -0.01 -0.07 0.00 0.01 -0.01 46 6 0.01 -0.03 -0.02 0.01 -0.03 -0.04 0.01 0.00 0.00 47 1 0.04 -0.05 -0.04 0.01 -0.04 -0.09 0.02 0.00 0.07 48 1 -0.02 -0.09 0.02 0.00 -0.05 -0.04 0.00 0.00 -0.03 49 1 -0.01 -0.10 0.01 0.03 0.03 -0.06 0.01 0.03 -0.01 50 1 0.03 -0.03 -0.04 -0.03 -0.05 -0.02 0.03 0.03 0.01 51 1 0.00 -0.04 0.02 -0.01 -0.03 -0.04 0.02 -0.05 -0.03 52 8 0.00 -0.03 -0.02 0.02 -0.01 -0.06 0.00 -0.06 0.01 53 8 0.00 -0.05 -0.02 0.02 -0.05 -0.05 0.00 -0.02 0.00 54 8 0.01 -0.10 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 55 1 0.00 -0.10 -0.02 0.04 -0.07 -0.05 0.01 0.00 0.00 56 8 -0.02 -0.05 0.06 -0.02 -0.02 -0.13 -0.01 0.01 -0.04 57 1 -0.03 -0.01 0.06 0.01 -0.06 -0.11 -0.01 0.00 -0.04 58 6 0.04 0.00 -0.06 0.04 0.00 -0.08 0.00 -0.07 0.08 59 8 0.02 0.01 -0.06 0.01 -0.01 -0.08 -0.03 -0.15 0.09 60 8 0.06 0.01 -0.09 0.07 0.03 -0.10 0.02 -0.04 0.10 61 6 0.03 0.04 -0.08 0.02 0.01 -0.09 -0.05 -0.21 0.14 62 1 0.06 0.03 -0.10 0.06 0.01 -0.09 -0.05 -0.18 0.21 63 1 0.02 0.07 -0.10 0.02 0.04 -0.11 -0.05 -0.22 0.11 64 1 0.01 0.04 -0.07 0.00 0.00 -0.08 -0.07 -0.26 0.15 65 6 0.00 0.02 -0.01 0.00 0.04 0.03 -0.01 0.03 0.02 66 6 -0.08 0.00 0.07 -0.09 0.02 -0.02 -0.07 0.02 -0.07 67 6 -0.07 -0.07 0.07 -0.11 -0.01 -0.05 -0.06 0.02 -0.06 68 6 -0.03 -0.10 0.01 -0.07 -0.01 -0.03 -0.03 0.04 -0.01 69 6 0.01 -0.05 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 70 1 0.02 0.02 -0.04 0.00 0.07 0.07 0.00 0.07 0.06 71 1 -0.08 -0.09 0.08 -0.11 -0.05 -0.07 -0.07 -0.02 -0.06 72 1 -0.02 -0.10 0.01 -0.07 0.03 -0.02 -0.02 0.08 -0.02 73 1 0.05 -0.07 -0.05 0.01 -0.01 -0.01 0.01 0.02 0.03 74 1 -0.07 0.02 0.07 -0.07 -0.01 -0.03 -0.07 -0.03 -0.06 75 8 -0.04 0.03 0.04 -0.06 0.06 0.02 -0.04 0.05 -0.03 76 8 -0.12 0.02 0.12 -0.14 0.04 -0.03 -0.11 0.04 -0.11 77 1 -0.12 -0.02 0.13 -0.17 0.06 -0.03 -0.11 0.07 -0.12 78 8 -0.10 -0.11 0.11 -0.17 0.01 -0.05 -0.08 0.06 -0.09 79 1 -0.09 -0.16 0.10 -0.16 -0.01 -0.05 -0.07 0.07 -0.07 80 8 -0.02 -0.16 0.00 -0.06 -0.04 -0.04 -0.01 0.03 0.01 81 1 -0.02 -0.13 0.01 -0.06 -0.05 -0.04 -0.02 -0.02 0.01 82 6 0.03 0.08 -0.03 0.08 0.01 0.05 0.03 -0.03 0.05 83 8 -0.03 0.11 0.00 0.06 0.00 0.03 0.01 -0.07 0.01 84 8 0.10 0.09 -0.08 0.17 0.01 0.07 0.07 -0.04 0.10 85 1 0.04 0.02 -0.11 0.09 0.01 0.07 0.02 0.02 0.03 86 6 -0.01 0.17 -0.02 0.16 -0.02 0.04 0.06 -0.12 0.03 87 1 -0.07 0.20 0.01 0.10 -0.02 0.03 0.03 -0.14 -0.01 88 1 0.03 0.22 -0.05 0.23 0.06 0.10 0.09 -0.08 0.08 89 1 0.02 0.13 -0.03 0.22 -0.12 0.02 0.09 -0.18 0.04 7 8 9 A A A Frequencies -- 31.8019 35.4064 38.7381 Red. masses -- 5.2836 5.3758 5.0064 Frc consts -- 0.0031 0.0040 0.0044 IR Inten -- 0.9099 1.7128 0.7747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 2 6 0.00 0.01 0.01 -0.01 0.03 0.02 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0.35 0.18 0.05 -0.27 -0.16 -0.05 0.03 0.01 22 1 -0.08 0.27 0.16 0.11 -0.18 -0.13 -0.06 0.03 0.02 23 6 -0.01 -0.07 0.00 -0.01 0.01 -0.05 -0.03 -0.01 -0.03 24 6 0.01 -0.03 0.02 -0.01 0.05 0.00 -0.03 0.01 -0.01 25 6 0.00 -0.05 0.04 -0.03 0.01 0.06 -0.01 -0.01 0.00 26 6 -0.01 -0.06 0.07 -0.03 0.02 0.06 -0.01 -0.02 -0.02 27 6 -0.01 -0.06 0.03 -0.01 0.03 0.01 -0.02 -0.02 -0.03 28 1 -0.01 -0.11 0.01 -0.04 -0.03 -0.05 -0.04 0.00 -0.04 29 1 0.02 -0.04 0.05 -0.03 0.03 0.10 -0.02 0.00 0.01 30 1 -0.03 -0.10 0.09 -0.04 -0.02 0.07 0.00 -0.01 -0.03 31 1 -0.01 -0.08 0.02 -0.02 0.01 0.02 -0.03 -0.03 -0.02 32 1 0.03 -0.02 0.03 -0.01 0.11 0.01 -0.04 0.02 -0.02 33 8 -0.02 -0.04 0.01 0.00 0.03 -0.07 -0.02 0.00 -0.04 34 8 0.01 -0.02 -0.01 -0.01 0.04 0.00 -0.03 0.01 0.01 35 8 -0.03 -0.06 0.03 -0.04 -0.05 0.05 0.00 -0.02 0.00 36 1 -0.01 -0.03 0.02 -0.03 -0.04 0.07 0.00 -0.02 0.02 37 8 0.02 -0.03 0.12 -0.04 0.06 0.09 -0.02 -0.02 -0.04 38 1 0.00 0.00 0.09 0.01 0.07 0.10 -0.03 -0.03 -0.04 39 6 0.00 -0.07 -0.05 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0.02 0.02 58 6 -0.04 -0.01 0.00 -0.02 -0.01 0.03 0.05 -0.01 0.06 59 8 -0.06 -0.04 0.01 -0.04 -0.06 0.04 0.22 0.09 0.00 60 8 -0.05 -0.01 0.01 -0.01 0.00 0.04 -0.04 -0.07 0.15 61 6 -0.10 -0.09 0.04 -0.06 -0.11 0.07 0.32 0.14 0.02 62 1 -0.12 -0.07 0.07 -0.07 -0.09 0.12 0.27 0.11 -0.06 63 1 -0.09 -0.12 0.01 -0.06 -0.13 0.05 0.34 0.14 0.17 64 1 -0.11 -0.11 0.04 -0.08 -0.14 0.07 0.45 0.20 -0.05 65 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 66 6 0.05 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 67 6 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 -0.02 68 6 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 69 6 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 70 1 -0.02 -0.03 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 71 1 0.03 0.02 -0.05 0.00 -0.01 -0.04 -0.03 -0.02 -0.03 72 1 -0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 73 1 -0.03 0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 74 1 0.07 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 75 8 0.02 -0.02 0.03 0.00 -0.01 0.01 -0.02 0.01 0.01 76 8 0.07 -0.01 0.03 0.01 -0.01 0.00 -0.04 0.00 0.00 77 1 0.04 -0.02 0.03 -0.01 -0.01 0.00 -0.05 0.01 0.00 78 8 0.00 0.01 -0.02 -0.03 -0.01 -0.02 -0.06 0.00 -0.02 79 1 -0.02 0.01 -0.03 -0.03 -0.02 -0.03 -0.04 -0.03 -0.01 80 8 -0.02 0.03 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 81 1 -0.01 0.03 -0.04 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 82 6 0.03 0.00 0.01 0.05 -0.01 0.00 0.04 0.00 0.01 83 8 0.12 0.00 0.02 0.12 -0.01 0.01 0.09 0.00 0.02 84 8 -0.02 0.00 0.00 0.03 -0.01 0.00 0.04 0.00 0.02 85 1 -0.02 -0.04 -0.04 -0.03 0.01 -0.05 -0.08 -0.04 0.06 86 6 0.17 0.01 0.03 0.19 -0.01 0.02 0.17 -0.01 0.03 87 1 0.20 0.01 0.04 0.20 0.00 0.02 0.16 -0.01 0.02 88 1 0.16 0.00 0.05 0.22 0.02 0.06 0.20 0.03 0.07 89 1 0.17 0.02 -0.01 0.23 -0.04 -0.02 0.21 -0.05 -0.01 10 11 12 A A A Frequencies -- 45.1701 49.5891 56.9532 Red. masses -- 6.6346 6.7718 7.2345 Frc consts -- 0.0080 0.0098 0.0138 IR Inten -- 0.4740 0.5209 4.1417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.01 0.00 2 6 -0.02 -0.01 -0.02 -0.02 -0.04 -0.02 -0.03 0.00 -0.01 3 6 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 -0.03 0.00 -0.01 4 6 0.00 0.03 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.00 5 6 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.03 0.01 0.00 6 1 -0.01 -0.01 -0.02 -0.01 -0.05 -0.02 -0.02 0.00 -0.01 7 1 0.00 0.05 0.00 -0.01 0.04 -0.01 -0.02 0.00 0.00 8 1 -0.01 0.01 0.01 0.00 0.03 0.00 -0.03 0.01 0.00 9 1 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 -0.03 0.00 -0.01 10 8 -0.03 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 0.01 -0.01 11 8 -0.03 -0.02 -0.02 -0.03 -0.06 -0.02 -0.03 0.00 -0.01 12 8 -0.05 0.00 0.00 -0.06 -0.02 -0.02 -0.03 0.00 -0.01 13 1 -0.08 0.02 0.03 -0.08 0.00 0.00 -0.04 0.01 -0.01 14 8 0.02 0.03 -0.04 0.04 0.01 -0.04 -0.02 0.00 0.00 15 1 0.03 0.04 -0.06 0.06 0.03 -0.05 -0.02 0.00 0.00 16 6 -0.04 -0.02 0.01 -0.03 0.01 0.00 -0.05 0.01 0.01 17 8 -0.06 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.01 0.00 18 8 -0.03 -0.03 0.03 -0.02 -0.01 0.01 -0.05 0.02 0.02 19 6 -0.06 -0.02 -0.01 -0.06 0.03 0.01 -0.06 0.01 -0.01 20 1 -0.07 -0.01 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-0.02 0.00 0.00 39 6 -0.01 0.05 0.09 -0.07 0.00 0.01 -0.05 0.00 0.01 40 8 0.02 0.04 0.07 -0.09 0.02 0.02 -0.07 0.00 0.05 41 8 -0.03 0.06 0.14 -0.07 -0.03 0.00 -0.05 0.00 0.01 42 6 0.00 -0.04 -0.01 0.01 0.07 0.00 0.01 -0.01 -0.02 43 6 0.01 -0.02 0.02 0.01 0.05 0.01 0.02 -0.02 -0.02 44 6 -0.01 -0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 45 6 -0.02 -0.11 0.07 -0.01 0.02 0.06 0.00 -0.03 0.01 46 6 -0.01 -0.06 0.02 0.00 0.05 0.03 0.01 -0.01 -0.01 47 1 -0.01 -0.06 -0.03 -0.02 0.07 -0.02 0.00 0.00 -0.02 48 1 -0.01 -0.10 0.07 -0.01 0.04 0.03 -0.01 -0.03 -0.01 49 1 -0.04 -0.17 0.07 -0.04 -0.03 0.06 -0.01 -0.05 0.00 50 1 0.01 -0.08 -0.01 0.01 0.04 0.02 0.02 -0.01 -0.02 51 1 0.03 0.00 0.06 -0.03 0.06 0.03 0.01 -0.01 -0.01 52 8 0.00 -0.02 0.01 0.05 0.11 0.01 0.03 0.00 -0.02 53 8 0.00 0.00 -0.01 0.04 -0.01 -0.02 0.03 -0.04 -0.03 54 8 -0.04 -0.12 -0.01 -0.03 0.03 0.01 0.00 -0.04 -0.02 55 1 -0.04 -0.09 -0.04 0.00 0.00 -0.04 0.01 -0.04 -0.03 56 8 -0.01 -0.09 0.16 0.02 0.03 0.14 0.00 -0.02 0.04 57 1 -0.03 -0.03 0.15 0.00 0.08 0.13 -0.01 0.01 0.03 58 6 0.00 -0.02 -0.04 -0.01 0.07 -0.01 0.01 -0.02 0.00 59 8 -0.06 -0.03 -0.02 -0.08 0.05 0.02 0.02 -0.04 0.00 60 8 0.04 0.01 -0.09 0.00 0.06 -0.04 0.00 -0.02 0.01 61 6 -0.08 -0.02 -0.05 -0.14 0.03 0.00 0.01 -0.07 0.02 62 1 -0.04 -0.02 -0.04 -0.13 0.03 0.02 -0.01 -0.06 0.04 63 1 -0.09 0.01 -0.10 -0.15 0.01 -0.07 0.01 -0.08 0.03 64 1 -0.13 -0.03 -0.02 -0.20 0.02 0.03 0.02 -0.08 0.02 65 6 0.02 0.00 -0.02 0.04 0.01 -0.04 0.03 -0.03 0.03 66 6 0.08 0.01 0.00 -0.08 -0.02 -0.02 0.15 0.01 0.03 67 6 0.04 0.02 -0.04 0.02 -0.06 0.07 0.04 0.03 -0.09 68 6 0.03 0.02 -0.03 0.05 -0.09 0.01 0.01 0.05 -0.05 69 6 0.02 0.01 -0.02 0.06 -0.04 -0.03 0.01 0.00 -0.01 70 1 0.01 -0.03 -0.03 0.06 0.05 -0.01 -0.01 -0.07 0.04 71 1 0.06 0.01 -0.07 -0.02 -0.03 0.16 0.09 -0.01 -0.20 72 1 0.02 0.02 -0.02 0.06 -0.10 0.00 0.00 0.06 -0.03 73 1 0.01 0.02 0.00 0.08 -0.06 -0.07 -0.01 0.02 0.03 74 1 0.11 0.02 -0.01 -0.16 -0.06 0.01 0.25 0.08 -0.02 75 8 0.05 -0.02 0.03 -0.01 0.03 -0.08 0.08 -0.05 0.08 76 8 0.10 -0.01 0.03 -0.14 0.01 -0.10 0.23 -0.03 0.15 77 1 0.06 -0.01 0.03 -0.04 0.01 -0.10 0.11 -0.06 0.16 78 8 0.00 0.03 -0.04 0.13 -0.11 0.08 -0.10 0.06 -0.09 79 1 -0.01 0.02 -0.05 0.15 -0.08 0.10 -0.13 0.02 -0.12 80 8 0.02 0.05 -0.03 0.06 -0.15 0.01 0.00 0.10 -0.05 81 1 0.02 0.03 -0.03 0.06 -0.08 0.03 0.00 0.08 -0.06 82 6 0.02 0.04 -0.03 0.10 -0.03 -0.02 0.10 0.00 0.03 83 8 0.21 0.08 0.01 -0.01 -0.06 -0.05 -0.19 0.02 0.02 84 8 -0.11 0.05 -0.08 0.25 -0.04 0.03 0.39 0.01 0.01 85 1 0.04 0.03 0.03 -0.08 0.04 0.01 -0.06 -0.01 0.03 86 6 0.24 0.12 0.00 0.10 -0.10 -0.03 -0.12 0.05 0.02 87 1 0.34 0.14 0.05 -0.07 -0.10 -0.07 -0.39 0.10 0.01 88 1 0.20 0.07 0.02 0.24 0.07 0.02 0.06 0.29 -0.02 89 1 0.23 0.20 -0.07 0.21 -0.30 -0.02 0.01 -0.19 0.05 13 14 15 A A A Frequencies -- 64.5836 66.6161 73.9845 Red. masses -- 8.6100 7.5661 7.0404 Frc consts -- 0.0212 0.0198 0.0227 IR Inten -- 0.3243 0.7055 1.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 0.08 0.00 0.01 0.03 0.02 0.02 2 6 0.05 0.02 0.03 0.08 -0.03 0.05 0.03 0.04 0.04 3 6 0.03 0.02 0.03 0.04 -0.03 0.03 0.02 0.03 0.03 4 6 0.02 0.03 -0.01 0.06 0.01 0.01 0.00 0.01 0.02 5 6 0.04 0.03 -0.02 0.07 0.01 0.00 0.01 0.00 0.01 6 1 0.01 0.03 0.04 0.04 -0.06 0.05 0.00 0.03 0.04 7 1 0.00 0.03 -0.01 0.04 0.04 0.02 0.00 0.00 0.02 8 1 0.03 0.04 -0.04 0.07 0.01 -0.01 0.00 -0.02 0.01 9 1 0.04 0.02 0.04 0.10 -0.03 0.06 0.03 0.04 0.05 10 8 0.06 0.01 0.02 0.09 0.01 0.03 0.04 0.05 0.03 11 8 0.05 0.02 0.03 0.05 -0.05 0.03 0.02 0.04 0.02 12 8 0.03 0.02 0.04 0.00 -0.03 0.02 0.03 0.03 0.02 13 1 0.06 0.01 0.01 -0.03 0.01 0.05 0.01 0.03 0.04 14 8 0.02 0.03 0.00 0.10 0.01 -0.01 -0.02 0.02 0.03 15 1 0.02 0.03 -0.03 0.12 0.03 -0.04 -0.03 0.01 0.01 16 6 0.10 0.00 -0.05 0.13 -0.04 -0.03 0.06 -0.02 -0.01 17 8 0.13 0.00 -0.04 0.17 -0.06 -0.02 0.11 -0.06 -0.02 18 8 0.10 -0.02 -0.08 0.14 -0.09 -0.07 0.07 -0.03 -0.03 19 6 0.12 0.02 -0.01 0.14 -0.02 0.00 0.07 -0.02 -0.01 20 1 0.13 -0.01 0.02 0.11 -0.03 0.02 0.04 -0.02 -0.01 21 1 0.12 0.04 -0.04 0.15 0.01 0.00 0.09 0.01 0.00 22 1 0.10 0.06 0.02 0.12 -0.01 0.02 0.06 -0.04 -0.01 23 6 -0.07 0.02 -0.08 0.03 0.02 0.04 0.00 0.00 0.00 24 6 0.01 0.07 -0.08 -0.02 0.01 0.07 -0.05 -0.06 -0.02 25 6 0.01 0.01 0.00 0.00 0.00 0.06 -0.10 -0.06 0.00 26 6 0.01 -0.02 0.04 0.02 0.02 -0.04 -0.09 0.02 -0.03 27 6 -0.01 -0.03 0.02 0.03 0.01 0.01 -0.03 0.04 0.01 28 1 -0.18 0.09 -0.13 0.07 0.01 0.06 -0.03 0.01 -0.01 29 1 0.04 0.04 0.06 -0.04 0.01 0.09 -0.16 -0.06 0.03 30 1 -0.02 -0.05 0.06 0.10 0.09 -0.08 -0.08 0.07 -0.05 31 1 -0.05 -0.07 0.05 0.02 0.04 0.03 -0.04 0.08 0.03 32 1 -0.02 0.16 -0.08 -0.02 0.00 0.07 -0.03 -0.04 -0.01 33 8 0.05 0.04 -0.22 -0.02 0.02 0.09 0.00 -0.06 -0.02 34 8 0.00 0.07 -0.04 -0.02 0.03 0.07 -0.04 -0.11 -0.05 35 8 -0.02 -0.06 -0.02 0.07 -0.03 0.09 -0.08 -0.13 0.01 36 1 -0.01 -0.04 -0.01 0.05 -0.07 0.14 -0.06 -0.09 0.04 37 8 0.04 0.00 0.09 -0.07 -0.03 -0.16 -0.18 0.03 -0.09 38 1 0.07 0.01 0.09 -0.04 -0.09 -0.11 -0.10 0.00 -0.04 39 6 -0.18 -0.01 0.08 0.04 0.02 0.00 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-0.02 0.00 -0.01 0.02 -0.05 0.10 0.02 0.03 -0.05 77 1 -0.03 0.01 -0.01 -0.07 -0.07 0.10 0.13 0.02 -0.05 78 8 -0.02 0.00 -0.01 -0.22 -0.01 -0.08 0.27 -0.03 0.13 79 1 -0.02 0.00 -0.01 -0.21 -0.07 -0.10 0.23 0.05 0.14 80 8 -0.01 -0.01 0.00 -0.06 -0.02 -0.04 -0.04 0.05 -0.02 81 1 -0.01 -0.01 0.00 -0.06 -0.01 -0.03 -0.03 0.06 -0.04 82 6 -0.02 0.00 0.00 -0.03 -0.04 -0.02 0.03 0.01 0.02 83 8 0.03 0.01 0.01 -0.06 -0.03 -0.02 -0.06 0.00 0.00 84 8 -0.10 0.00 -0.01 -0.01 -0.04 -0.03 0.15 0.01 0.05 85 1 -0.31 -0.04 0.28 0.02 0.04 0.04 0.04 -0.05 0.07 86 6 -0.02 0.01 0.00 -0.05 -0.03 -0.02 0.06 -0.02 0.02 87 1 0.07 0.00 0.01 -0.10 -0.03 -0.02 -0.10 -0.01 0.00 88 1 -0.09 -0.08 -0.01 -0.01 0.01 -0.03 0.20 0.15 0.06 89 1 -0.08 0.11 0.00 -0.02 -0.08 -0.01 0.18 -0.21 0.02 16 17 18 A A A Frequencies -- 80.6278 82.2193 84.5974 Red. masses -- 5.9304 6.6599 6.5173 Frc consts -- 0.0227 0.0265 0.0275 IR Inten -- 2.0628 2.7243 2.5123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.01 0.00 0.03 -0.01 -0.05 -0.12 -0.01 2 6 0.03 0.08 0.00 -0.01 0.00 0.02 -0.04 -0.01 -0.08 3 6 -0.01 -0.03 -0.05 -0.03 -0.02 0.00 0.05 0.07 -0.03 4 6 0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 -0.03 5 6 0.01 0.03 0.01 -0.01 0.05 -0.01 -0.02 -0.11 0.00 6 1 -0.01 -0.14 -0.02 -0.03 -0.06 0.02 0.05 0.20 -0.09 7 1 0.01 -0.04 -0.02 -0.04 0.03 -0.01 0.06 -0.03 0.00 8 1 0.00 -0.07 0.03 -0.01 0.05 -0.02 -0.02 -0.08 0.01 9 1 0.10 0.08 0.10 0.01 0.00 0.03 -0.11 -0.01 -0.17 10 8 0.03 0.22 -0.06 0.00 0.03 0.00 -0.05 -0.15 -0.02 11 8 0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.04 -0.06 12 8 -0.08 -0.03 -0.18 -0.08 -0.01 -0.03 0.19 0.06 0.08 13 1 -0.14 0.06 -0.16 -0.08 0.02 -0.05 0.20 -0.06 0.12 14 8 0.06 -0.04 0.06 0.02 0.00 0.01 -0.11 0.02 -0.09 15 1 0.08 -0.01 0.07 0.05 0.03 -0.02 -0.17 -0.05 -0.06 16 6 -0.02 -0.01 0.03 0.00 0.00 -0.01 -0.08 0.03 0.01 17 8 -0.11 -0.09 -0.03 -0.02 -0.01 -0.02 -0.09 0.11 0.05 18 8 0.02 -0.06 0.12 0.01 -0.01 0.00 -0.13 0.12 0.01 19 6 -0.21 -0.01 -0.15 -0.03 0.00 -0.03 0.02 0.01 0.09 20 1 -0.32 0.15 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-0.01 39 6 0.04 -0.01 0.03 -0.05 0.01 0.05 0.06 0.00 0.03 40 8 -0.06 -0.02 0.20 0.09 0.01 -0.17 -0.02 -0.02 0.18 41 8 0.10 -0.02 -0.09 -0.17 0.01 0.30 0.10 0.02 -0.06 42 6 0.00 0.00 -0.02 0.03 0.01 -0.05 0.00 0.00 -0.03 43 6 0.02 0.02 -0.02 0.04 0.03 -0.07 0.03 0.04 -0.05 44 6 0.02 0.02 -0.03 0.04 0.04 -0.07 0.02 0.04 -0.05 45 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.02 -0.02 -0.01 46 6 0.01 -0.02 -0.01 0.03 0.01 -0.05 0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.03 0.03 0.02 -0.03 -0.02 0.01 -0.05 48 1 0.03 0.03 -0.03 0.06 0.06 -0.09 0.05 0.06 -0.06 49 1 0.01 0.01 -0.02 -0.01 -0.08 -0.02 -0.02 -0.06 -0.01 50 1 -0.02 -0.03 0.00 0.05 0.01 -0.07 -0.01 -0.04 -0.02 51 1 0.02 0.01 -0.03 0.06 0.02 -0.09 0.04 0.03 -0.06 52 8 0.02 0.02 -0.02 0.02 -0.01 -0.06 0.03 0.02 -0.04 53 8 0.02 0.02 -0.01 0.03 0.06 -0.04 0.02 0.05 -0.04 54 8 0.01 0.03 -0.02 0.00 0.07 -0.06 -0.02 0.07 -0.04 55 1 0.01 0.05 -0.01 -0.01 0.09 -0.07 -0.03 0.09 -0.05 56 8 0.05 -0.01 -0.03 0.10 -0.01 0.09 0.09 -0.03 0.05 57 1 0.06 -0.02 -0.02 0.09 0.05 0.08 0.09 -0.01 0.05 58 6 0.01 0.00 -0.03 0.04 -0.01 -0.02 0.00 0.00 -0.03 59 8 -0.01 0.00 -0.02 0.06 -0.05 -0.02 -0.01 0.00 -0.03 60 8 0.02 0.01 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.04 61 6 -0.01 0.00 -0.03 0.07 -0.09 0.03 -0.01 0.00 -0.04 62 1 0.00 0.00 -0.03 0.06 -0.07 0.07 0.00 0.00 -0.04 63 1 -0.01 0.01 -0.04 0.07 -0.10 0.03 -0.01 0.00 -0.04 64 1 -0.02 0.00 -0.02 0.09 -0.13 0.01 -0.01 0.00 -0.03 65 6 0.01 0.01 0.00 0.01 0.04 0.01 0.01 0.03 -0.01 66 6 -0.01 0.01 0.01 -0.01 0.05 0.04 0.00 0.04 0.03 67 6 -0.01 0.00 0.01 -0.01 0.02 0.04 -0.02 0.00 0.02 68 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 69 6 0.01 0.01 -0.01 0.00 0.04 -0.02 0.01 0.02 -0.03 70 1 0.01 0.02 0.01 0.00 0.05 0.02 0.01 0.04 0.00 71 1 -0.01 -0.01 0.00 -0.01 0.03 0.04 -0.01 -0.01 0.00 72 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 73 1 0.01 0.00 -0.02 0.00 0.02 -0.06 0.01 0.01 -0.06 74 1 0.00 0.03 0.01 -0.01 0.10 0.04 0.01 0.09 0.02 75 8 0.00 0.02 0.00 0.00 0.05 -0.01 0.00 0.04 -0.02 76 8 -0.01 0.02 0.03 -0.01 0.05 0.10 0.00 0.04 0.10 77 1 -0.02 0.00 0.04 -0.01 0.01 0.11 -0.02 0.00 0.11 78 8 -0.03 -0.01 0.01 -0.01 -0.02 0.07 -0.06 -0.02 0.04 79 1 -0.03 -0.02 0.01 -0.02 -0.04 0.06 -0.05 -0.06 0.03 80 8 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 81 1 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 -0.02 -0.02 82 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.01 83 8 0.02 -0.02 -0.01 0.02 -0.05 -0.02 0.02 -0.05 -0.03 84 8 -0.04 -0.01 0.02 -0.08 -0.02 0.08 -0.05 -0.02 0.05 85 1 -0.06 -0.02 0.20 0.12 0.01 -0.24 -0.02 -0.02 0.18 86 6 -0.05 -0.05 0.00 -0.11 -0.13 0.00 -0.07 -0.12 -0.02 87 1 0.02 -0.07 -0.02 0.02 -0.18 -0.05 0.01 -0.16 -0.06 88 1 -0.11 -0.13 -0.01 -0.23 -0.28 -0.01 -0.15 -0.22 -0.02 89 1 -0.10 0.03 0.02 -0.21 0.01 0.06 -0.14 -0.03 0.03 19 20 21 A A A Frequencies -- 93.1200 96.8361 103.2541 Red. masses -- 7.1994 5.6561 5.4927 Frc consts -- 0.0368 0.0312 0.0345 IR Inten -- 3.3644 0.7503 3.1162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.02 0.01 0.04 0.00 -0.03 2 6 0.03 0.06 -0.07 0.00 0.01 0.03 0.04 0.02 -0.06 3 6 0.07 0.05 -0.06 -0.01 0.00 0.02 0.08 0.01 -0.06 4 6 0.05 -0.02 -0.03 -0.01 0.01 0.02 0.07 -0.03 -0.03 5 6 0.04 -0.04 -0.02 -0.01 0.03 0.01 0.06 -0.03 -0.02 6 1 0.07 0.09 -0.08 -0.02 -0.01 0.03 0.09 0.04 -0.08 7 1 0.08 -0.06 -0.04 -0.02 0.00 0.01 0.09 -0.04 -0.03 8 1 0.03 -0.07 0.00 -0.01 0.03 0.00 0.06 -0.04 0.00 9 1 0.02 0.05 -0.08 0.01 0.01 0.04 0.04 0.02 -0.07 10 8 0.03 0.04 -0.06 0.00 0.02 0.02 0.03 0.02 -0.06 11 8 0.04 0.06 -0.06 -0.01 0.00 0.01 0.03 0.01 -0.06 12 8 0.15 0.04 -0.06 -0.03 0.00 0.01 0.14 0.00 -0.06 13 1 0.16 -0.01 -0.04 -0.02 0.01 0.00 0.15 -0.03 -0.05 14 8 -0.01 -0.01 0.00 -0.01 0.00 0.04 0.06 -0.02 -0.02 15 1 -0.03 -0.04 -0.01 0.00 0.01 0.05 0.05 -0.03 -0.01 16 6 -0.01 0.02 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 17 8 -0.04 0.01 -0.02 0.05 -0.03 -0.01 -0.02 0.02 -0.01 18 8 -0.01 0.04 0.03 0.02 -0.02 -0.02 0.01 0.01 0.02 19 6 -0.05 0.02 -0.05 0.02 0.00 0.00 -0.02 0.01 -0.04 20 1 -0.08 0.07 -0.08 -0.02 0.01 0.00 -0.02 0.04 -0.06 21 1 -0.04 0.03 0.00 0.04 0.03 0.02 -0.02 0.01 -0.03 22 1 -0.05 -0.03 -0.09 0.01 -0.02 -0.01 -0.03 -0.01 -0.06 23 6 0.02 -0.02 -0.05 -0.03 0.00 -0.01 0.03 -0.01 0.00 24 6 0.00 -0.05 -0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.03 25 6 -0.01 -0.06 -0.01 -0.02 0.01 -0.07 0.05 0.02 -0.03 26 6 -0.01 -0.04 0.02 -0.03 0.00 -0.02 0.05 -0.03 0.02 27 6 0.02 -0.02 -0.05 -0.03 0.00 0.00 0.04 -0.03 -0.04 28 1 0.00 0.04 -0.07 -0.04 -0.01 -0.01 0.09 0.03 0.02 29 1 -0.02 -0.06 0.01 0.00 -0.01 -0.11 0.10 0.00 -0.09 30 1 -0.05 -0.10 0.05 -0.07 0.01 -0.01 0.00 -0.11 0.06 31 1 0.03 -0.03 -0.06 -0.04 0.01 0.02 0.05 -0.05 -0.06 32 1 -0.03 -0.01 -0.03 -0.05 -0.04 -0.05 -0.03 -0.06 0.01 33 8 0.04 -0.06 -0.08 -0.02 -0.01 -0.02 -0.02 0.00 0.07 34 8 -0.01 -0.06 0.00 -0.03 -0.03 0.00 -0.02 0.03 0.06 35 8 -0.03 -0.09 -0.02 -0.05 0.07 -0.08 0.04 0.12 -0.03 36 1 0.00 -0.04 -0.01 -0.05 0.08 -0.11 0.00 0.04 -0.07 37 8 0.00 0.03 0.09 0.01 0.00 0.01 0.14 0.01 0.15 38 1 0.03 0.08 0.07 0.00 0.00 0.00 0.10 0.07 0.09 39 6 0.01 -0.03 0.09 -0.01 0.00 -0.02 0.00 -0.02 0.04 40 8 0.08 -0.05 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.01 41 8 -0.07 0.00 0.28 0.00 0.01 -0.04 -0.04 -0.03 0.11 42 6 -0.04 0.01 0.07 -0.01 -0.03 0.05 -0.03 0.00 -0.02 43 6 -0.02 0.01 0.05 0.01 0.01 0.05 -0.05 0.00 -0.02 44 6 0.00 0.07 0.04 0.00 -0.03 0.05 -0.08 -0.05 -0.01 45 6 0.02 0.04 0.01 0.00 -0.01 0.02 -0.08 -0.05 0.03 46 6 0.00 -0.01 0.04 -0.01 -0.02 0.03 -0.04 -0.01 0.02 47 1 -0.05 0.03 0.08 -0.01 -0.03 0.06 -0.03 -0.01 -0.03 48 1 0.04 0.10 0.00 -0.01 -0.05 0.08 -0.09 -0.06 0.01 49 1 0.02 0.07 0.02 0.04 0.04 0.02 -0.10 -0.08 0.03 50 1 -0.01 0.00 0.06 0.01 0.00 0.03 -0.06 -0.03 0.01 51 1 -0.05 0.00 0.03 0.06 0.02 0.06 -0.02 0.01 -0.01 52 8 0.00 0.04 0.07 -0.01 -0.02 0.06 -0.05 -0.01 -0.02 53 8 0.01 -0.04 0.05 0.00 0.05 0.01 -0.07 0.04 -0.05 54 8 -0.02 0.13 0.10 0.01 -0.06 0.03 -0.10 -0.08 -0.06 55 1 -0.01 0.10 0.08 0.01 -0.06 0.02 -0.09 -0.07 -0.11 56 8 0.04 0.02 -0.04 -0.05 -0.01 -0.06 -0.08 -0.03 0.09 57 1 0.03 -0.02 -0.04 -0.06 -0.05 -0.06 -0.09 0.01 0.09 58 6 -0.08 -0.01 0.05 -0.03 -0.02 0.03 -0.01 0.01 0.00 59 8 -0.07 0.10 0.04 -0.04 0.04 0.03 0.02 -0.03 -0.01 60 8 -0.12 -0.07 0.02 -0.04 -0.05 0.00 0.00 0.03 0.02 61 6 -0.11 0.16 -0.05 -0.06 0.08 -0.03 0.05 -0.05 0.04 62 1 -0.15 0.13 -0.14 -0.06 0.06 -0.08 0.04 -0.04 0.06 63 1 -0.10 0.13 -0.03 -0.06 0.08 -0.04 0.05 -0.05 0.07 64 1 -0.11 0.27 -0.04 -0.08 0.13 -0.02 0.08 -0.08 0.01 65 6 0.01 -0.05 -0.01 0.03 0.07 -0.09 -0.07 0.02 -0.02 66 6 -0.01 -0.06 -0.04 0.04 0.11 0.05 -0.01 0.04 0.03 67 6 -0.03 -0.06 -0.06 0.01 0.01 0.01 0.00 0.05 0.04 68 6 0.04 -0.03 0.01 0.09 0.00 -0.01 -0.07 0.03 -0.02 69 6 0.03 -0.05 0.03 0.06 0.04 -0.04 -0.08 0.04 -0.04 70 1 0.03 -0.05 -0.04 0.06 0.09 -0.09 -0.09 0.00 -0.02 71 1 -0.03 -0.14 -0.10 0.01 -0.06 -0.03 0.01 0.13 0.07 72 1 0.06 0.02 -0.01 0.12 0.01 -0.04 -0.09 -0.03 -0.01 73 1 0.03 -0.05 0.04 0.10 0.02 -0.06 -0.09 0.04 -0.04 74 1 0.02 -0.08 -0.05 0.06 0.27 0.02 -0.02 0.09 0.03 75 8 0.00 -0.05 -0.01 0.03 0.07 -0.10 -0.04 0.00 -0.01 76 8 -0.02 -0.05 -0.05 0.07 0.09 0.24 0.04 0.02 0.06 77 1 -0.07 -0.02 -0.06 -0.01 -0.02 0.27 0.07 -0.02 0.07 78 8 -0.12 0.02 -0.11 -0.13 0.00 0.04 0.08 -0.02 0.08 79 1 -0.08 0.00 -0.09 -0.09 -0.12 0.03 0.06 -0.01 0.07 80 8 0.07 -0.03 0.05 0.12 -0.05 0.03 -0.09 0.05 -0.05 81 1 0.05 -0.04 0.07 0.09 -0.04 0.06 -0.08 0.06 -0.06 82 6 0.00 -0.02 -0.03 0.02 0.01 -0.06 -0.06 0.01 -0.02 83 8 -0.02 0.01 0.00 0.04 -0.07 -0.14 -0.06 -0.01 -0.03 84 8 0.02 -0.01 -0.07 -0.01 -0.01 0.03 -0.02 0.00 0.00 85 1 0.11 -0.06 -0.05 -0.01 -0.01 -0.02 0.02 0.01 -0.01 86 6 0.05 0.06 -0.01 0.08 -0.21 -0.09 0.07 -0.05 -0.01 87 1 -0.04 0.10 0.01 0.01 -0.26 -0.19 -0.17 -0.04 -0.05 88 1 0.12 0.16 -0.02 0.14 -0.15 -0.01 0.27 0.19 0.04 89 1 0.11 -0.03 -0.04 0.12 -0.32 -0.03 0.23 -0.33 0.01 22 23 24 A A A Frequencies -- 111.7178 115.3010 120.2111 Red. masses -- 3.0628 4.7220 3.0670 Frc consts -- 0.0225 0.0370 0.0261 IR Inten -- 1.7231 2.7765 0.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.02 0.03 -0.01 2 6 -0.01 -0.01 0.00 -0.05 -0.04 -0.05 -0.02 -0.02 -0.04 3 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.01 0.05 -0.01 4 6 0.01 0.01 -0.01 0.02 0.04 -0.02 -0.01 0.02 0.00 5 6 0.01 0.02 -0.01 0.05 0.23 -0.06 0.01 0.12 -0.03 6 1 0.00 -0.02 -0.01 0.00 -0.02 -0.05 0.00 0.11 -0.03 7 1 0.00 0.02 -0.01 -0.07 -0.04 -0.11 -0.04 -0.09 -0.07 8 1 0.01 0.04 -0.01 0.08 0.42 -0.08 0.03 0.22 -0.04 9 1 -0.03 -0.01 -0.01 -0.17 -0.03 -0.12 -0.05 -0.02 -0.10 10 8 0.00 -0.03 0.00 -0.05 -0.21 0.01 -0.04 -0.09 0.01 11 8 0.01 0.01 0.00 0.01 0.07 -0.03 -0.02 -0.02 -0.03 12 8 -0.02 -0.01 -0.01 -0.04 -0.01 -0.05 0.06 0.04 0.06 13 1 0.00 0.00 -0.03 0.10 -0.02 -0.21 0.13 -0.02 0.01 14 8 0.03 0.00 -0.01 0.13 -0.04 0.18 -0.03 -0.02 0.18 15 1 0.04 0.01 -0.01 0.17 0.03 0.28 -0.04 -0.03 0.27 16 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 -0.02 17 8 -0.03 0.03 0.01 -0.12 0.11 0.01 0.09 -0.14 -0.06 18 8 0.00 -0.02 0.00 0.04 -0.17 -0.04 -0.03 0.06 -0.02 19 6 0.02 -0.02 0.00 0.04 -0.07 0.00 -0.10 0.09 0.03 20 1 0.09 -0.06 0.02 0.29 -0.20 0.06 -0.51 0.26 -0.06 21 1 -0.02 -0.06 -0.06 -0.08 -0.25 -0.19 0.08 0.31 0.36 22 1 0.01 0.04 0.04 0.06 0.09 0.10 -0.03 -0.14 -0.15 23 6 0.00 -0.01 -0.01 0.03 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 25 6 -0.02 -0.02 0.03 -0.01 0.00 0.02 0.01 0.00 -0.03 26 6 -0.01 -0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.03 27 6 0.00 -0.01 0.00 0.01 0.03 -0.02 0.00 -0.01 -0.02 28 1 -0.01 -0.01 -0.02 0.03 0.02 -0.01 0.01 0.00 0.00 29 1 -0.03 0.00 0.06 -0.02 0.01 0.02 0.01 -0.01 -0.04 30 1 0.00 -0.01 0.01 -0.03 -0.02 0.04 0.01 -0.01 -0.03 31 1 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 -0.02 -0.04 32 1 0.00 0.03 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.02 33 8 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 34 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 35 8 -0.02 -0.07 0.03 -0.02 -0.01 0.01 0.03 0.01 -0.02 36 1 0.00 -0.03 0.04 -0.02 0.00 0.01 0.02 -0.01 -0.02 37 8 -0.04 0.00 0.00 -0.01 0.06 0.07 0.03 -0.02 -0.02 38 1 -0.02 0.00 0.01 0.03 0.08 0.07 0.04 -0.02 -0.01 39 6 -0.01 -0.01 0.00 0.03 0.02 0.01 0.00 -0.01 0.00 40 8 -0.03 -0.01 0.02 0.03 0.01 0.03 -0.01 -0.01 0.01 41 8 -0.02 -0.02 -0.01 0.04 0.03 0.00 0.00 -0.01 -0.01 42 6 0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 43 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 44 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 45 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 46 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 47 1 0.06 -0.07 0.06 -0.02 0.01 -0.01 0.00 -0.02 0.01 48 1 0.01 0.06 -0.06 0.00 -0.01 0.01 0.01 0.03 -0.03 49 1 -0.01 0.05 -0.02 0.00 -0.01 0.00 -0.02 -0.03 0.01 50 1 0.02 0.04 0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 51 1 0.03 -0.06 -0.05 -0.01 0.01 0.01 0.01 -0.01 -0.03 52 8 -0.03 -0.10 0.04 0.00 0.02 -0.01 0.00 -0.02 0.00 53 8 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 -0.01 0.08 0.03 0.00 -0.01 0.00 -0.03 0.04 0.00 55 1 0.00 0.05 0.02 0.00 0.00 0.00 -0.03 0.05 -0.01 56 8 0.02 0.02 -0.05 0.00 -0.01 0.00 0.03 -0.01 0.04 57 1 0.04 -0.01 -0.04 0.00 -0.01 0.00 0.01 0.01 0.03 58 6 0.06 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 59 8 -0.05 -0.07 0.05 0.00 0.02 -0.01 -0.01 -0.02 0.01 60 8 0.19 0.12 -0.07 -0.05 -0.04 0.02 0.04 0.02 -0.02 61 6 0.04 0.05 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.01 62 1 0.39 0.04 0.06 -0.12 0.00 -0.04 0.13 0.01 0.01 63 1 -0.03 0.33 -0.22 0.00 -0.08 0.06 -0.01 0.11 -0.08 64 1 -0.16 -0.13 0.08 0.04 0.06 -0.03 -0.05 -0.04 0.02 65 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 71 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 74 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 75 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 76 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 -0.01 0.00 82 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 83 8 -0.06 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 84 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 85 1 -0.02 0.00 0.00 0.02 0.00 0.04 -0.01 -0.01 0.01 86 6 0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 87 1 -0.24 0.02 -0.04 0.03 0.00 0.00 0.02 0.00 0.01 88 1 0.30 0.28 0.01 -0.04 -0.03 0.00 -0.04 -0.03 0.00 89 1 0.25 -0.34 0.02 -0.03 0.04 -0.01 -0.04 0.05 0.00 25 26 27 A A A Frequencies -- 122.2841 126.4932 132.0143 Red. masses -- 1.7552 5.2503 6.5263 Frc consts -- 0.0155 0.0495 0.0670 IR Inten -- 1.4087 2.6451 7.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.08 -0.02 -0.02 0.00 0.03 2 6 -0.01 -0.01 0.01 0.04 0.04 0.02 -0.01 0.00 0.05 3 6 -0.02 -0.01 0.01 0.01 0.10 0.04 -0.05 -0.03 0.03 4 6 -0.02 0.01 0.00 -0.06 0.00 0.02 -0.03 0.01 0.02 5 6 -0.01 0.01 0.00 -0.01 0.02 -0.02 -0.04 -0.03 0.03 6 1 -0.02 -0.02 0.01 -0.02 0.18 0.03 -0.05 -0.08 0.05 7 1 -0.02 0.01 0.00 -0.05 -0.13 -0.05 -0.03 0.04 0.05 8 1 -0.01 0.02 -0.01 -0.02 -0.03 -0.03 -0.05 -0.06 0.03 9 1 -0.02 -0.01 0.01 0.14 0.03 0.01 0.00 0.00 0.08 10 8 -0.01 -0.02 0.01 0.03 0.13 -0.01 -0.01 0.04 0.03 11 8 0.00 0.00 0.01 -0.02 -0.08 0.01 -0.01 0.00 0.03 12 8 -0.04 -0.01 0.01 0.10 0.09 0.12 -0.12 -0.02 -0.01 13 1 -0.03 0.00 -0.01 0.03 0.03 0.24 -0.13 0.03 -0.02 14 8 -0.01 0.00 0.00 -0.21 0.00 0.19 -0.02 0.02 -0.03 15 1 -0.01 0.01 0.01 -0.25 -0.07 0.15 -0.02 0.02 -0.02 16 6 -0.01 0.00 0.00 0.02 0.03 -0.01 -0.01 -0.01 0.02 17 8 0.01 -0.03 0.00 -0.13 0.14 0.00 0.00 0.01 0.03 18 8 -0.02 0.02 0.01 0.08 -0.11 0.00 0.00 -0.02 0.01 19 6 -0.02 0.01 0.02 0.03 -0.06 -0.14 0.04 -0.03 0.02 20 1 -0.11 0.05 0.00 0.32 -0.11 -0.14 0.14 -0.10 0.06 21 1 0.01 0.05 0.09 -0.11 -0.25 -0.33 -0.01 -0.08 -0.08 22 1 0.00 -0.03 -0.02 -0.01 0.03 -0.07 0.01 0.04 0.08 23 6 0.01 0.01 0.01 -0.01 -0.02 0.03 -0.02 0.03 -0.01 24 6 0.03 0.02 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.07 25 6 0.02 0.01 0.01 0.03 0.00 -0.04 0.04 0.04 -0.11 26 6 0.02 0.01 0.00 0.03 -0.01 -0.06 0.03 0.02 0.00 27 6 0.01 0.01 0.01 0.00 -0.03 0.01 -0.01 0.02 0.03 28 1 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.08 0.02 -0.03 29 1 0.01 0.01 0.03 0.03 -0.01 -0.06 0.07 0.02 -0.16 30 1 0.03 0.02 0.00 0.06 0.04 -0.08 -0.07 0.00 0.02 31 1 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 0.04 32 1 0.04 0.03 0.00 0.01 -0.06 -0.01 -0.05 -0.01 -0.10 33 8 0.02 0.01 -0.02 -0.02 -0.01 0.04 0.03 0.01 -0.08 34 8 0.03 0.02 -0.02 0.01 -0.01 0.00 -0.02 0.00 -0.02 35 8 0.03 -0.02 0.01 0.06 0.03 -0.02 0.05 0.10 -0.11 36 1 0.03 -0.02 0.03 0.04 0.00 -0.02 -0.01 0.00 -0.13 37 8 0.02 0.00 -0.01 0.02 -0.07 -0.12 0.18 0.01 0.12 38 1 0.01 -0.01 -0.01 0.01 -0.11 -0.10 0.08 0.06 0.04 39 6 0.02 0.02 0.00 -0.03 -0.03 -0.01 0.03 0.05 -0.02 40 8 0.02 0.01 0.01 -0.04 0.00 -0.05 0.04 0.01 0.02 41 8 0.03 0.03 -0.02 -0.05 -0.06 0.00 0.06 0.09 -0.06 42 6 0.02 0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.09 0.04 43 6 0.00 0.00 0.01 0.01 0.00 0.00 0.03 -0.04 -0.05 44 6 0.03 0.00 0.00 0.02 0.01 -0.01 0.01 0.06 -0.06 45 6 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.08 0.03 46 6 0.03 0.01 -0.03 0.01 -0.01 -0.01 0.03 -0.05 -0.01 47 1 0.02 0.02 -0.02 0.01 -0.01 -0.01 0.04 -0.07 0.08 48 1 0.03 0.00 0.02 0.03 0.02 -0.01 0.10 0.14 -0.17 49 1 0.04 -0.03 -0.01 0.01 -0.03 0.00 -0.07 -0.18 0.03 50 1 0.03 0.00 -0.04 0.01 -0.02 -0.01 0.07 -0.03 -0.02 51 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.08 -0.08 -0.13 52 8 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.14 0.02 53 8 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.02 -0.02 54 8 0.04 -0.01 0.01 0.00 0.02 0.00 -0.16 0.19 0.02 55 1 0.05 -0.03 -0.01 0.01 0.02 0.00 -0.15 0.22 -0.06 56 8 0.04 0.00 0.02 0.04 -0.02 0.03 0.12 -0.07 0.19 57 1 0.03 0.02 0.02 0.03 0.00 0.02 0.02 0.03 0.15 58 6 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.02 -0.10 0.01 59 8 0.04 0.03 -0.03 0.01 -0.01 -0.01 -0.06 -0.03 0.02 60 8 -0.05 -0.05 0.01 0.00 -0.01 -0.01 -0.01 -0.12 -0.05 61 6 -0.02 -0.04 0.00 0.01 -0.02 0.00 -0.04 0.10 -0.11 62 1 -0.24 -0.04 -0.05 -0.01 -0.02 -0.01 0.01 0.04 -0.23 63 1 0.02 -0.22 0.13 0.02 -0.03 0.01 -0.06 0.16 -0.12 64 1 0.10 0.07 -0.05 0.03 -0.01 -0.01 -0.08 0.19 -0.08 65 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 66 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 67 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 69 6 0.00 -0.01 0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 70 1 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.02 -0.01 0.03 71 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 72 1 0.00 0.01 0.02 0.00 0.00 0.01 -0.02 -0.01 -0.01 73 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.03 0.00 -0.02 74 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 75 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 76 8 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 77 1 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 78 8 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 79 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 81 1 0.00 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.05 -0.02 82 6 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 83 8 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 84 8 -0.08 0.00 -0.03 -0.03 0.00 -0.01 0.02 0.00 0.02 85 1 0.01 0.00 0.02 -0.03 0.02 -0.04 0.03 -0.03 0.02 86 6 0.04 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 87 1 -0.42 0.03 -0.06 -0.17 0.01 -0.02 0.00 0.01 0.03 88 1 0.35 0.39 -0.04 0.11 0.14 -0.02 -0.07 -0.03 0.00 89 1 0.26 -0.45 0.10 0.07 -0.15 0.06 -0.06 0.06 0.03 28 29 30 A A A Frequencies -- 142.3757 147.3861 153.8047 Red. masses -- 1.4832 2.3794 4.4549 Frc consts -- 0.0177 0.0305 0.0621 IR Inten -- 1.1881 0.7147 6.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.01 6 1 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 7 1 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.02 0.01 9 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 0.01 10 8 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.01 11 8 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.03 0.00 12 8 -0.01 0.00 -0.01 0.03 0.00 -0.03 -0.04 0.01 0.02 13 1 -0.01 0.01 -0.01 0.03 0.00 -0.03 -0.06 0.02 0.04 14 8 0.00 0.00 0.00 0.03 0.00 -0.01 -0.04 0.01 0.02 15 1 0.00 0.00 0.01 0.03 0.00 0.01 -0.05 -0.01 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 19 6 0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 20 1 0.03 -0.03 0.02 0.06 -0.06 0.06 0.04 -0.02 0.00 21 1 0.00 -0.01 -0.02 0.00 0.03 -0.08 0.00 -0.04 -0.01 22 1 0.00 0.01 0.02 -0.04 0.07 0.08 0.02 -0.01 0.00 23 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.05 24 6 -0.01 -0.02 -0.02 -0.03 -0.01 0.02 -0.01 -0.06 -0.08 25 6 -0.01 -0.01 -0.03 -0.03 0.01 0.00 -0.01 -0.06 -0.09 26 6 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.02 -0.04 -0.02 27 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.03 -0.01 28 1 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.09 -0.03 -0.07 29 1 0.00 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 -0.07 -0.09 30 1 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.05 -0.01 31 1 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.03 -0.04 0.00 32 1 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 -0.08 -0.06 -0.11 33 8 0.00 -0.02 -0.02 -0.03 0.00 0.05 0.03 -0.07 -0.12 34 8 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.03 0.00 0.01 35 8 -0.01 0.00 -0.03 -0.03 0.05 0.00 -0.05 -0.09 -0.11 36 1 -0.01 0.00 -0.04 -0.03 0.04 -0.02 -0.03 -0.05 -0.11 37 8 0.01 0.00 0.01 -0.04 0.02 0.00 0.04 -0.03 0.03 38 1 0.00 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 39 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.06 -0.01 0.01 40 8 0.02 -0.01 0.01 -0.05 0.02 -0.03 0.11 -0.09 0.07 41 8 0.02 0.02 0.00 -0.05 -0.05 0.01 0.10 0.09 0.00 42 6 -0.02 0.03 -0.02 0.00 -0.03 0.02 -0.02 0.06 -0.01 43 6 0.01 0.03 0.00 0.03 -0.01 -0.02 -0.02 0.05 0.02 44 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.00 0.04 45 6 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.04 46 6 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.02 0.02 0.03 47 1 -0.06 0.04 -0.04 -0.02 -0.03 0.00 -0.06 0.04 -0.06 48 1 0.00 -0.02 0.04 -0.01 0.02 -0.04 -0.03 -0.01 0.06 49 1 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.03 -0.01 0.04 50 1 -0.01 -0.03 -0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 51 1 -0.02 0.04 0.03 0.04 -0.01 -0.03 -0.05 0.06 0.06 52 8 0.03 0.08 -0.02 0.03 -0.02 0.00 0.02 0.11 0.00 53 8 0.02 0.00 -0.01 0.04 -0.01 -0.03 0.01 0.00 -0.01 54 8 0.00 -0.03 -0.01 -0.05 0.03 -0.01 -0.04 -0.02 0.00 55 1 0.00 -0.02 -0.01 -0.05 0.05 -0.01 -0.04 -0.01 -0.02 56 8 0.00 -0.01 0.02 -0.02 -0.01 -0.03 -0.04 0.01 0.06 57 1 -0.02 0.00 0.01 -0.01 -0.04 -0.02 -0.07 0.04 0.04 58 6 -0.03 0.01 0.00 0.01 -0.01 0.01 0.03 0.10 0.00 59 8 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 0.02 60 8 -0.05 0.00 0.04 0.05 0.01 -0.03 0.12 0.21 -0.02 61 6 0.04 0.00 0.01 0.00 0.02 -0.01 0.04 -0.03 0.08 62 1 0.49 0.05 0.26 -0.25 -0.03 -0.19 -0.33 -0.06 -0.09 63 1 -0.07 0.33 -0.36 0.05 -0.14 0.22 0.13 -0.27 0.45 64 1 -0.28 -0.36 0.15 0.19 0.24 -0.10 0.36 0.20 -0.07 65 6 0.02 0.00 0.01 0.05 0.02 0.03 0.00 0.00 0.00 66 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 67 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 68 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 69 6 0.02 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 -0.01 70 1 0.02 0.00 0.02 0.03 0.02 0.05 0.00 0.00 0.00 71 1 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 73 1 0.02 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.00 -0.01 74 1 0.01 -0.03 0.00 0.03 -0.04 0.00 0.00 -0.01 0.00 75 8 0.02 0.01 0.02 0.04 0.02 0.04 0.00 0.00 0.00 76 8 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.00 77 1 -0.01 0.01 -0.02 -0.02 0.03 -0.03 -0.01 0.00 0.00 78 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 79 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 80 8 0.00 -0.02 -0.01 0.02 -0.02 -0.02 0.00 -0.01 0.00 81 1 0.00 0.01 -0.02 0.02 -0.03 -0.02 0.00 0.02 0.00 82 6 0.02 0.01 0.01 0.06 0.02 0.04 0.01 0.00 0.00 83 8 0.05 0.01 0.02 0.13 0.02 0.04 0.02 0.00 0.00 84 8 -0.03 0.01 0.01 -0.04 0.02 0.03 0.00 0.00 0.00 85 1 0.02 -0.02 0.01 -0.04 0.03 -0.02 0.09 -0.15 0.04 86 6 -0.05 0.00 0.01 -0.12 -0.01 0.03 -0.02 0.00 0.00 87 1 -0.27 0.01 -0.03 -0.53 0.00 -0.05 -0.05 0.00 -0.01 88 1 0.06 0.14 -0.08 0.05 0.22 -0.18 -0.01 0.01 -0.03 89 1 0.00 -0.17 0.14 -0.05 -0.28 0.31 -0.02 -0.02 0.03 31 32 33 A A A Frequencies -- 157.4717 165.3903 175.0833 Red. masses -- 1.6986 3.5074 3.5650 Frc consts -- 0.0248 0.0565 0.0644 IR Inten -- 2.0220 1.1266 1.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.04 0.02 0.04 2 6 0.01 -0.03 0.03 -0.01 0.01 0.01 -0.02 0.04 -0.03 3 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.01 0.03 -0.03 4 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.02 5 6 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.02 -0.01 0.05 6 1 -0.01 -0.01 0.03 0.00 -0.02 0.01 0.03 0.01 -0.04 7 1 -0.03 0.01 -0.01 0.01 0.02 0.01 0.06 0.00 0.03 8 1 0.01 0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.04 0.08 9 1 0.00 -0.03 0.03 -0.04 0.01 0.02 0.00 0.04 -0.04 10 8 0.03 -0.04 0.01 0.00 -0.02 0.02 -0.05 0.05 0.00 11 8 0.02 -0.01 0.03 0.01 0.04 0.01 -0.05 0.00 -0.05 12 8 0.01 -0.02 0.05 0.01 -0.01 -0.02 0.02 0.02 -0.07 13 1 0.01 -0.04 0.05 0.02 -0.01 -0.04 0.00 0.04 -0.06 14 8 0.00 -0.01 -0.03 0.03 0.00 -0.03 0.02 0.01 0.00 15 1 0.03 0.02 -0.15 0.04 0.02 -0.07 -0.01 -0.02 0.12 16 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 -0.08 0.09 0.00 -0.02 0.05 0.01 0.03 0.02 0.04 18 8 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.05 -0.04 19 6 0.01 -0.01 -0.05 0.05 -0.02 0.00 0.11 -0.06 0.06 20 1 -0.29 0.34 -0.27 -0.17 0.21 -0.15 -0.06 0.12 -0.05 21 1 0.07 -0.08 0.46 0.09 -0.07 0.37 0.13 -0.12 0.35 22 1 0.29 -0.36 -0.39 0.26 -0.26 -0.23 0.30 -0.23 -0.13 23 6 -0.01 0.01 0.00 0.01 0.02 0.02 -0.02 -0.02 -0.01 24 6 0.00 0.02 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 0.00 25 6 0.00 0.00 0.01 -0.03 0.02 -0.04 -0.02 -0.01 -0.02 26 6 0.00 0.00 0.01 -0.03 0.03 -0.01 -0.03 -0.02 -0.01 27 6 0.00 0.00 0.02 -0.01 0.03 0.00 -0.03 -0.01 -0.04 28 1 -0.03 0.00 -0.01 0.04 0.02 0.03 0.03 -0.02 0.00 29 1 0.00 0.01 0.02 -0.03 0.00 -0.07 -0.02 -0.02 -0.05 30 1 0.01 0.01 0.01 -0.07 0.02 0.00 -0.03 -0.04 -0.01 31 1 -0.01 0.00 0.04 0.00 0.05 0.01 -0.02 -0.02 -0.06 32 1 -0.01 0.04 0.00 0.00 -0.05 -0.01 -0.01 -0.06 0.00 33 8 0.02 0.01 -0.03 -0.02 0.01 0.06 -0.06 -0.03 0.04 34 8 0.00 0.01 0.01 -0.01 -0.07 -0.04 -0.02 0.01 0.01 35 8 -0.01 -0.01 0.01 -0.02 0.05 -0.03 -0.03 0.02 -0.02 36 1 -0.01 0.01 0.00 -0.04 0.01 -0.05 -0.03 0.02 -0.03 37 8 -0.01 -0.01 -0.01 -0.01 0.05 0.03 -0.03 0.00 0.01 38 1 0.01 -0.02 0.01 0.00 0.06 0.02 -0.04 0.02 -0.01 39 6 0.01 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.02 0.00 40 8 0.01 0.00 0.01 -0.07 0.06 -0.04 0.00 -0.04 0.01 41 8 0.02 0.03 -0.01 -0.05 -0.06 -0.01 -0.01 0.00 0.01 42 6 0.01 -0.01 0.02 -0.06 0.01 -0.06 0.04 -0.02 -0.01 43 6 0.00 -0.01 -0.01 0.00 0.05 0.04 0.01 -0.02 -0.01 44 6 -0.02 -0.01 -0.01 0.04 0.02 0.04 -0.01 0.02 -0.01 45 6 -0.02 0.01 0.00 0.05 -0.07 0.01 -0.02 0.01 0.01 46 6 0.00 0.01 0.01 -0.02 -0.07 -0.04 -0.01 0.01 0.01 47 1 0.01 0.00 0.03 -0.10 0.03 -0.08 0.07 -0.09 -0.04 48 1 -0.03 -0.01 -0.01 0.10 0.05 0.05 0.00 0.05 -0.05 49 1 -0.02 0.03 0.00 0.06 -0.10 0.01 -0.03 -0.01 0.01 50 1 0.01 0.03 0.02 -0.03 -0.12 -0.08 0.00 0.02 0.02 51 1 0.01 -0.02 -0.02 -0.03 0.06 0.07 0.02 -0.03 -0.03 52 8 0.00 -0.02 0.01 -0.01 0.09 -0.03 0.00 -0.05 0.01 53 8 0.00 -0.01 -0.02 0.01 0.03 0.05 0.00 0.00 0.01 54 8 -0.01 -0.01 -0.02 -0.01 0.05 0.06 -0.04 0.06 0.02 55 1 -0.02 -0.01 -0.02 -0.01 0.07 0.05 -0.03 0.06 0.00 56 8 -0.04 0.01 -0.02 0.09 -0.07 0.05 0.00 0.01 0.03 57 1 -0.02 0.00 -0.01 0.05 -0.06 0.02 -0.02 0.03 0.02 58 6 0.00 -0.01 0.02 -0.07 0.00 -0.05 0.10 0.04 -0.05 59 8 -0.01 0.01 0.02 -0.05 -0.11 -0.05 0.17 0.13 -0.08 60 8 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.05 -0.02 -0.05 61 6 -0.03 0.03 -0.01 0.14 -0.05 0.01 -0.09 -0.12 0.01 62 1 -0.02 0.02 -0.03 0.11 -0.07 -0.05 -0.12 -0.01 0.26 63 1 -0.03 0.03 -0.03 0.16 0.00 0.22 -0.09 -0.26 -0.24 64 1 -0.05 0.05 0.00 0.31 -0.03 -0.07 -0.26 -0.27 0.09 65 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 68 6 -0.01 0.00 -0.02 0.05 -0.01 0.04 0.03 0.00 0.02 69 6 0.00 0.00 -0.01 0.03 -0.01 0.03 0.00 0.00 0.01 70 1 -0.01 0.00 0.02 0.03 0.00 -0.02 0.01 0.00 0.00 71 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 0.01 72 1 -0.01 0.00 -0.01 0.05 0.01 0.03 0.05 0.01 -0.01 73 1 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.02 74 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 78 8 0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.01 0.01 0.00 79 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 80 8 -0.01 0.00 -0.02 0.05 -0.02 0.05 0.05 0.00 0.06 81 1 -0.01 -0.01 -0.02 0.04 0.02 0.05 0.04 0.00 0.07 82 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 83 8 0.04 0.00 0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.01 84 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 85 1 0.01 -0.01 0.01 -0.05 0.11 -0.03 0.00 -0.05 0.00 86 6 -0.03 0.00 0.01 0.03 0.01 -0.01 0.01 0.01 0.01 87 1 -0.11 0.00 -0.01 0.10 0.01 0.01 0.03 0.01 0.02 88 1 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.00 -0.01 0.02 89 1 -0.03 -0.05 0.07 0.03 0.04 -0.07 0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 180.3651 189.9926 198.1163 Red. masses -- 3.6112 7.1532 6.7749 Frc consts -- 0.0692 0.1521 0.1567 IR Inten -- 9.3326 0.6198 0.8871 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.05 0.02 -0.02 0.00 -0.07 0.07 0.02 2 6 0.02 -0.06 0.05 0.01 0.01 0.00 -0.05 -0.02 0.00 3 6 0.00 -0.06 0.05 -0.01 0.01 0.00 0.02 -0.04 0.01 4 6 -0.01 -0.03 -0.02 -0.01 0.01 0.00 0.03 -0.04 0.02 5 6 0.04 0.01 -0.06 0.00 0.00 -0.01 -0.03 0.00 0.05 6 1 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.03 0.06 -0.04 7 1 -0.07 0.01 -0.03 -0.01 0.00 -0.01 0.03 0.01 0.04 8 1 0.04 0.06 -0.09 0.00 0.01 -0.03 -0.02 -0.01 0.11 9 1 -0.02 -0.05 0.08 -0.02 0.01 -0.01 0.01 -0.02 0.05 10 8 0.05 -0.06 0.00 0.02 -0.03 0.01 -0.08 0.09 -0.01 11 8 0.04 -0.01 0.06 0.04 0.04 0.02 -0.11 -0.08 -0.05 12 8 0.05 -0.06 0.13 -0.06 0.01 -0.03 0.16 -0.05 0.09 13 1 0.07 -0.12 0.13 -0.04 0.05 -0.07 0.11 -0.15 0.21 14 8 0.04 -0.04 -0.03 -0.05 0.02 0.01 0.15 -0.06 -0.02 15 1 0.12 0.05 -0.33 -0.07 -0.01 0.07 0.25 0.07 -0.30 16 6 0.02 0.02 -0.04 0.00 -0.01 0.01 -0.02 0.03 -0.03 17 8 -0.04 -0.01 -0.06 -0.01 0.00 0.01 0.02 0.00 -0.03 18 8 0.02 0.05 0.03 0.00 0.02 0.03 0.00 -0.05 -0.10 19 6 -0.13 0.08 -0.12 0.00 0.00 0.03 0.01 0.00 -0.08 20 1 0.04 -0.08 -0.02 -0.02 0.00 0.03 0.04 0.01 -0.09 21 1 -0.16 0.15 -0.42 0.00 0.00 0.05 0.00 0.00 -0.11 22 1 -0.35 0.23 0.06 0.02 0.00 0.02 -0.03 -0.01 -0.08 23 6 -0.02 0.01 0.02 0.04 0.00 -0.01 -0.09 0.01 0.02 24 6 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.04 0.02 0.00 25 6 -0.04 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.00 0.02 26 6 -0.04 0.01 0.02 0.01 0.02 -0.01 -0.04 -0.03 0.02 27 6 -0.01 0.01 0.04 0.03 0.02 0.01 -0.08 -0.03 -0.03 28 1 -0.04 0.00 0.01 0.01 -0.01 -0.02 -0.04 0.02 0.04 29 1 -0.02 0.00 -0.04 0.01 -0.01 -0.03 -0.03 0.02 0.06 30 1 -0.07 0.02 0.02 0.01 0.05 -0.02 -0.04 -0.10 0.04 31 1 -0.03 0.04 0.08 0.03 0.04 0.02 -0.07 -0.06 -0.05 32 1 -0.03 -0.01 -0.01 -0.02 0.02 -0.01 0.04 -0.03 0.03 33 8 0.00 0.00 0.00 0.07 -0.01 -0.04 -0.14 0.01 0.09 34 8 -0.02 -0.02 0.00 0.01 -0.05 0.03 -0.02 0.07 -0.07 35 8 -0.07 0.02 -0.03 0.00 0.03 -0.02 -0.02 -0.04 0.03 36 1 -0.07 0.02 -0.06 0.00 0.02 -0.03 -0.01 -0.01 0.06 37 8 -0.04 0.02 0.02 -0.01 0.01 -0.04 0.01 -0.01 0.09 38 1 0.04 0.00 0.06 -0.01 0.00 -0.02 0.00 0.02 0.06 39 6 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.05 0.01 40 8 0.01 0.01 0.00 -0.04 0.02 -0.01 0.05 -0.02 0.02 41 8 0.01 0.03 -0.02 -0.03 -0.08 0.00 0.04 0.16 -0.02 42 6 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 43 6 -0.01 0.00 0.01 -0.02 -0.09 0.09 -0.02 -0.03 0.05 44 6 -0.02 0.02 0.01 0.00 -0.01 0.09 0.05 0.02 0.03 45 6 -0.01 -0.03 0.01 0.02 -0.03 0.04 0.05 0.04 -0.01 46 6 -0.02 -0.02 0.00 0.01 -0.04 0.05 0.00 0.06 -0.07 47 1 0.00 -0.05 -0.05 -0.02 -0.02 -0.02 0.06 0.00 0.05 48 1 0.03 0.05 -0.03 0.07 0.06 -0.01 0.02 0.00 0.03 49 1 -0.01 -0.03 0.01 0.06 0.02 0.04 0.06 -0.03 -0.02 50 1 -0.01 -0.03 -0.01 0.01 -0.05 0.04 0.02 0.06 -0.09 51 1 -0.01 -0.01 0.01 -0.12 -0.08 0.12 -0.01 -0.03 0.05 52 8 -0.01 0.00 0.00 0.05 0.05 0.03 -0.09 -0.08 0.01 53 8 0.00 0.00 0.02 0.05 -0.24 0.02 -0.03 0.00 0.08 54 8 -0.08 0.07 0.05 -0.05 0.14 0.26 0.17 0.02 0.11 55 1 -0.08 0.09 0.02 -0.04 0.09 0.25 0.14 -0.03 0.21 56 8 -0.01 -0.03 0.01 0.00 -0.04 -0.05 0.08 0.05 0.09 57 1 -0.03 -0.02 0.01 0.01 -0.10 -0.04 0.02 0.13 0.06 58 6 0.04 0.03 -0.05 0.02 0.03 -0.01 -0.02 -0.01 -0.01 59 8 0.10 0.06 -0.08 0.05 0.06 -0.02 -0.03 -0.04 0.00 60 8 0.01 0.01 -0.03 0.02 0.02 -0.01 -0.01 0.00 -0.01 61 6 -0.02 -0.10 0.01 -0.01 -0.04 0.03 0.03 0.00 -0.01 62 1 -0.05 -0.03 0.17 -0.03 0.00 0.12 0.04 -0.01 -0.04 63 1 -0.02 -0.18 -0.11 -0.01 -0.09 -0.02 0.03 0.04 0.05 64 1 -0.10 -0.20 0.04 -0.04 -0.10 0.04 0.06 0.02 -0.02 65 6 0.01 0.00 0.00 0.04 0.04 -0.02 0.03 0.01 -0.02 66 6 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.00 0.00 67 6 0.01 0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.01 68 6 0.04 0.00 0.02 -0.10 0.00 -0.06 -0.03 -0.01 0.00 69 6 0.01 0.00 0.01 0.05 -0.05 0.04 0.04 -0.01 0.02 70 1 0.01 0.00 0.00 0.10 0.05 -0.07 0.04 0.01 -0.04 71 1 0.00 -0.03 0.01 0.03 0.11 -0.02 0.02 -0.01 -0.03 72 1 0.06 0.01 -0.01 -0.21 0.00 0.08 -0.10 -0.01 0.09 73 1 0.01 0.00 0.02 0.15 -0.03 0.13 0.06 -0.02 0.02 74 1 0.00 0.00 0.00 0.03 0.07 -0.01 0.03 -0.01 0.00 75 8 0.00 0.00 0.00 0.01 0.05 -0.01 0.03 0.01 0.01 76 8 0.00 0.00 0.00 0.01 0.05 0.04 0.01 0.00 -0.01 77 1 -0.01 0.01 0.00 0.01 0.02 0.04 -0.01 0.02 -0.01 78 8 -0.01 0.02 0.00 0.06 -0.06 0.03 0.00 -0.01 -0.02 79 1 0.01 0.01 0.00 -0.09 0.03 -0.04 -0.08 0.06 -0.05 80 8 0.06 0.00 0.06 -0.23 0.04 -0.26 -0.12 -0.03 -0.15 81 1 0.04 0.01 0.08 -0.14 0.05 -0.38 -0.06 -0.04 -0.23 82 6 0.00 0.00 0.01 -0.01 0.05 -0.04 0.04 0.02 -0.03 83 8 0.00 0.00 0.01 0.00 0.02 -0.07 0.06 0.01 -0.05 84 8 0.00 0.00 0.01 -0.03 0.04 -0.02 0.03 0.02 -0.03 85 1 0.00 0.01 0.00 -0.01 0.05 -0.02 0.01 -0.08 0.03 86 6 0.00 0.00 0.01 0.02 -0.07 -0.05 -0.01 -0.04 -0.04 87 1 0.01 0.00 0.01 0.08 -0.11 -0.09 -0.05 -0.06 -0.08 88 1 -0.01 -0.01 0.00 -0.01 -0.11 0.02 -0.02 -0.04 -0.07 89 1 -0.01 0.01 0.00 0.00 -0.04 -0.05 -0.03 -0.05 0.03 37 38 39 A A A Frequencies -- 204.6714 207.0234 210.2443 Red. masses -- 5.8271 6.5671 1.2450 Frc consts -- 0.1438 0.1658 0.0324 IR Inten -- 8.0392 10.9124 109.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.01 2 6 -0.03 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.01 3 6 0.00 -0.02 0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 4 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 5 6 -0.02 0.01 0.02 0.02 0.01 -0.03 0.00 -0.03 0.00 6 1 0.00 0.02 -0.01 -0.02 -0.03 0.04 0.00 0.01 0.01 7 1 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.02 0.02 0.02 8 1 -0.01 0.01 0.05 0.02 0.03 -0.05 0.00 -0.02 -0.01 9 1 -0.03 0.00 0.04 -0.05 0.01 0.03 0.01 0.00 0.01 10 8 -0.04 0.03 0.01 0.04 -0.05 0.02 0.01 0.00 0.00 11 8 -0.04 0.00 -0.02 0.05 0.08 0.03 0.00 -0.01 0.02 12 8 0.08 -0.03 0.04 -0.04 -0.01 -0.02 0.00 0.00 0.03 13 1 0.05 -0.08 0.09 0.01 0.01 -0.09 0.04 -0.01 -0.01 14 8 0.06 -0.03 0.00 -0.03 0.01 0.00 0.04 0.00 -0.07 15 1 0.16 0.09 -0.43 0.01 0.06 -0.33 -0.12 -0.18 0.96 16 6 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 18 8 0.00 -0.02 -0.05 0.01 0.02 0.04 0.00 0.00 -0.01 19 6 0.00 0.00 -0.03 -0.02 0.01 0.00 -0.02 0.01 -0.04 20 1 0.01 0.01 -0.04 -0.02 0.01 0.01 -0.01 0.02 -0.05 21 1 0.00 0.01 -0.05 -0.01 0.02 0.00 -0.02 0.01 -0.04 22 1 -0.01 0.00 -0.03 -0.02 0.01 0.01 -0.03 0.00 -0.04 23 6 -0.03 -0.02 -0.01 0.05 -0.01 0.04 -0.01 0.00 0.01 24 6 -0.02 -0.02 0.00 0.00 -0.09 -0.05 -0.01 0.00 0.00 25 6 -0.04 0.00 -0.01 -0.04 -0.03 -0.12 -0.01 0.00 -0.01 26 6 -0.06 0.00 0.00 -0.06 0.04 -0.03 -0.01 0.00 0.00 27 6 -0.05 0.00 -0.01 0.01 0.05 0.02 -0.01 0.00 0.01 28 1 -0.02 -0.03 0.00 0.09 -0.02 0.05 -0.01 0.00 0.01 29 1 -0.02 -0.02 -0.07 -0.06 -0.06 -0.16 -0.01 0.00 -0.01 30 1 -0.06 -0.02 0.01 -0.13 0.06 -0.03 -0.02 0.00 0.00 31 1 -0.04 0.01 -0.02 0.01 0.11 0.04 -0.01 0.01 0.02 32 1 -0.01 -0.02 0.00 0.00 -0.20 -0.07 0.00 -0.01 0.00 33 8 -0.03 -0.02 0.00 -0.01 -0.04 0.09 -0.01 0.00 0.01 34 8 0.00 -0.01 0.02 0.00 -0.06 -0.03 0.00 0.00 -0.01 35 8 -0.08 0.07 -0.03 -0.07 -0.05 -0.15 -0.02 0.00 -0.01 36 1 -0.08 0.08 -0.08 -0.06 -0.01 -0.14 -0.02 0.01 -0.02 37 8 -0.08 0.01 0.00 -0.05 0.07 0.00 -0.01 0.00 0.00 38 1 -0.03 0.01 0.02 0.01 0.09 0.01 0.01 0.00 0.01 39 6 -0.01 -0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 40 8 0.01 -0.04 0.00 -0.06 0.04 -0.03 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 -0.04 -0.14 0.00 0.00 0.01 0.00 42 6 0.07 0.01 0.02 0.00 0.00 0.08 0.00 0.00 0.00 43 6 0.10 -0.01 -0.08 0.05 0.06 -0.02 0.01 0.00 0.00 44 6 0.03 0.00 -0.06 0.06 0.02 -0.01 0.01 0.00 0.00 45 6 0.02 0.00 0.02 0.05 0.02 0.04 0.01 0.00 0.00 46 6 0.04 0.00 0.05 0.02 0.01 0.04 0.00 0.00 0.00 47 1 -0.04 0.06 -0.04 0.03 -0.02 0.09 0.00 0.00 0.00 48 1 0.00 -0.01 -0.07 0.00 -0.04 0.06 0.00 0.00 0.00 49 1 -0.03 0.01 0.03 0.00 -0.03 0.04 0.00 -0.01 0.00 50 1 0.05 0.02 0.06 0.03 0.02 0.04 0.01 0.01 0.00 51 1 0.00 -0.02 -0.07 0.13 0.05 -0.04 0.01 0.00 -0.01 52 8 0.21 0.11 -0.05 -0.03 -0.07 0.04 0.01 0.00 0.00 53 8 0.15 -0.15 -0.09 -0.02 0.17 0.00 0.01 0.00 0.00 54 8 0.01 -0.01 -0.10 0.14 -0.09 -0.11 0.01 0.00 -0.01 55 1 0.05 -0.05 -0.19 0.13 -0.09 -0.08 0.01 -0.01 -0.01 56 8 0.02 0.01 0.04 0.13 0.02 0.15 0.01 0.00 0.02 57 1 -0.02 0.03 0.02 0.00 0.11 0.09 -0.01 0.02 0.01 58 6 0.04 -0.04 0.05 0.04 0.06 0.08 0.00 0.00 0.01 59 8 -0.03 -0.03 0.08 0.05 0.13 0.07 0.00 0.00 0.01 60 8 0.04 -0.05 0.02 0.05 0.05 0.06 0.00 0.00 0.00 61 6 -0.03 0.07 -0.03 -0.09 0.05 0.07 -0.01 0.01 0.00 62 1 -0.01 0.02 -0.15 -0.15 0.08 0.12 -0.01 0.00 -0.01 63 1 -0.04 0.11 -0.03 -0.08 -0.05 -0.02 -0.01 0.00 -0.01 64 1 -0.05 0.17 -0.01 -0.15 0.06 0.11 -0.01 0.02 0.00 65 6 0.03 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.02 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 67 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 68 6 -0.01 0.01 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 69 6 0.04 -0.02 0.02 -0.01 0.03 -0.03 0.01 0.00 0.00 70 1 0.08 0.02 -0.01 -0.03 -0.05 0.00 0.01 0.00 0.00 71 1 0.01 0.04 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 72 1 -0.01 0.02 -0.02 -0.11 -0.03 0.06 -0.01 0.00 0.00 73 1 0.06 -0.01 0.07 -0.06 0.01 -0.11 0.01 0.00 0.00 74 1 0.01 0.01 0.00 0.02 -0.08 0.01 0.00 -0.01 0.00 75 8 0.01 0.03 0.02 0.02 -0.03 0.04 0.00 0.00 0.01 76 8 -0.01 0.03 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 77 1 0.00 0.02 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 78 8 0.02 -0.02 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 79 1 0.01 -0.04 0.01 -0.10 0.08 -0.05 -0.01 0.00 0.00 80 8 0.00 0.04 0.01 -0.12 -0.07 -0.13 -0.01 0.00 -0.01 81 1 0.00 0.01 0.01 -0.07 -0.07 -0.19 0.00 0.00 -0.01 82 6 -0.11 0.01 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 83 8 -0.22 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 84 8 -0.12 0.01 0.05 0.01 0.00 -0.02 -0.01 0.00 0.00 85 1 -0.01 -0.06 0.00 -0.03 0.10 -0.01 0.00 0.00 0.00 86 6 0.09 0.01 0.05 0.01 -0.01 -0.02 0.01 0.00 0.00 87 1 0.26 0.01 0.09 0.01 -0.01 -0.02 0.02 0.00 0.00 88 1 0.10 0.00 0.26 0.01 -0.01 0.00 0.01 0.00 0.02 89 1 0.16 0.03 -0.19 0.01 -0.01 -0.03 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 219.8060 225.1875 228.8246 Red. masses -- 7.2881 6.1015 6.7862 Frc consts -- 0.2075 0.1823 0.2094 IR Inten -- 4.5303 4.8336 4.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.11 -0.07 -0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.02 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.04 -0.03 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.04 5 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.08 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 7 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.03 -0.08 8 1 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.07 0.02 -0.13 9 1 0.01 0.00 -0.03 0.01 0.00 0.00 0.04 0.00 -0.09 10 8 0.02 -0.02 0.00 -0.01 0.02 0.00 0.11 -0.11 -0.01 11 8 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.00 0.03 12 8 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.07 0.04 -0.13 13 1 -0.03 0.03 -0.02 0.00 -0.01 0.02 0.00 0.12 -0.25 14 8 -0.02 0.01 0.01 0.01 0.00 0.01 -0.13 0.04 0.02 15 1 -0.04 -0.01 0.03 0.02 0.01 -0.02 -0.17 -0.02 -0.08 16 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.02 0.02 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 18 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.04 0.04 0.13 19 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.05 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 0.06 21 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.05 22 1 -0.01 0.01 0.02 0.01 -0.01 0.00 0.01 0.02 0.06 23 6 -0.04 -0.06 -0.09 0.02 0.04 0.04 -0.04 -0.04 0.00 24 6 -0.04 0.05 0.08 0.02 -0.01 -0.03 -0.01 -0.01 0.00 25 6 -0.03 0.05 0.12 0.03 -0.02 -0.04 -0.04 -0.01 -0.01 26 6 -0.02 -0.04 0.04 0.04 0.02 -0.02 -0.05 -0.04 0.02 27 6 -0.03 -0.05 0.00 0.02 0.02 0.00 -0.02 -0.04 0.01 28 1 -0.11 -0.07 -0.10 0.04 0.05 0.04 0.04 -0.05 0.03 29 1 0.07 0.01 -0.01 -0.03 0.01 0.05 0.02 -0.02 -0.05 30 1 0.06 -0.05 0.03 0.00 0.02 -0.02 -0.04 -0.04 0.02 31 1 -0.05 -0.08 0.02 0.03 0.02 -0.02 -0.06 -0.04 0.05 32 1 -0.04 0.22 0.10 -0.01 -0.07 -0.05 0.07 -0.10 0.02 33 8 0.04 -0.03 -0.16 -0.01 0.03 0.06 -0.13 -0.02 0.11 34 8 -0.02 -0.03 0.04 0.00 0.01 0.01 0.00 0.14 -0.07 35 8 0.00 0.34 0.14 0.03 -0.20 -0.04 -0.11 0.04 -0.05 36 1 -0.04 0.24 0.02 0.05 -0.14 0.03 -0.09 0.08 -0.09 37 8 -0.10 -0.06 -0.03 0.09 0.01 0.02 -0.09 -0.03 -0.01 38 1 -0.06 -0.10 0.01 0.04 0.04 -0.02 -0.03 -0.05 0.03 39 6 0.01 -0.05 -0.02 -0.01 0.05 0.01 0.00 -0.04 0.01 40 8 0.07 -0.15 0.04 -0.03 0.09 -0.02 0.05 -0.10 0.03 41 8 0.03 0.04 0.02 -0.01 0.01 -0.01 0.02 0.03 0.02 42 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.03 0.03 -0.05 43 6 0.04 0.08 0.01 -0.01 -0.01 -0.01 -0.03 -0.07 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-0.02 0.01 0.00 0.00 -0.01 0.09 -0.04 -0.13 63 1 0.02 -0.04 0.01 0.00 0.00 -0.01 0.03 0.08 0.00 64 1 0.03 -0.04 -0.02 0.00 0.00 0.00 0.08 0.03 -0.07 65 6 0.04 0.00 0.01 0.03 0.03 0.02 0.01 0.02 0.00 66 6 0.05 -0.08 0.04 0.06 -0.08 0.08 0.01 0.01 0.01 67 6 0.01 -0.03 0.02 0.02 -0.01 0.03 0.01 0.00 0.01 68 6 0.00 -0.03 0.04 0.01 -0.01 0.03 0.02 0.01 0.01 69 6 0.03 0.04 0.00 0.00 0.00 0.01 0.01 -0.03 0.04 70 1 0.01 -0.08 -0.05 0.01 -0.11 -0.10 0.03 0.01 -0.04 71 1 0.03 -0.06 -0.04 0.04 -0.02 -0.02 0.01 0.00 0.01 72 1 -0.05 -0.03 0.10 0.03 -0.02 0.01 0.04 0.02 -0.01 73 1 -0.02 0.02 -0.09 0.01 0.00 0.01 0.06 -0.02 0.09 74 1 0.07 -0.20 0.05 0.12 -0.27 0.07 0.02 -0.01 0.01 75 8 0.07 -0.03 0.16 0.07 -0.03 0.30 0.01 0.01 0.05 76 8 -0.01 -0.04 -0.08 -0.02 -0.03 -0.11 0.00 0.02 0.00 77 1 -0.05 0.08 -0.12 -0.07 0.14 -0.15 -0.01 0.03 -0.01 78 8 -0.04 0.05 -0.04 -0.02 0.04 -0.01 0.01 0.00 0.01 79 1 -0.09 0.14 -0.05 -0.03 0.07 0.00 0.03 -0.02 0.01 80 8 -0.06 -0.12 -0.08 0.03 -0.03 0.06 0.05 0.05 0.06 81 1 -0.02 -0.09 -0.13 0.02 -0.02 0.08 0.03 0.02 0.08 82 6 -0.02 0.07 -0.02 -0.02 0.17 -0.04 0.00 0.05 -0.01 83 8 -0.08 0.03 -0.07 -0.07 0.08 -0.14 0.02 0.03 -0.04 84 8 -0.01 0.06 -0.01 -0.01 0.16 -0.01 0.00 0.05 -0.01 85 1 0.04 -0.23 -0.01 -0.02 0.13 0.00 0.01 -0.14 0.04 86 6 0.03 -0.09 -0.03 0.03 -0.21 -0.05 0.00 -0.06 -0.02 87 1 0.13 -0.15 -0.09 0.18 -0.35 -0.22 0.01 -0.10 -0.07 88 1 0.01 -0.14 0.12 -0.04 -0.31 0.19 -0.02 -0.08 0.02 89 1 0.04 -0.08 -0.07 0.01 -0.18 -0.03 -0.02 -0.06 0.03 43 44 45 A A A Frequencies -- 241.0711 254.0749 263.5458 Red. masses -- 7.6504 7.9288 1.7958 Frc consts -- 0.2620 0.3016 0.0735 IR Inten -- 15.0520 24.0684 28.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 0.09 -0.05 -0.03 0.02 -0.04 -0.02 2 6 0.05 -0.02 -0.03 0.05 -0.04 -0.04 -0.02 -0.03 -0.04 3 6 0.02 0.02 -0.03 0.03 0.01 -0.03 0.00 -0.02 -0.01 4 6 0.02 0.01 -0.02 0.03 0.01 -0.02 0.03 0.00 0.01 5 6 0.05 -0.01 -0.04 0.08 -0.02 -0.05 0.04 -0.04 -0.01 6 1 0.03 -0.02 -0.02 0.05 -0.03 -0.03 0.04 -0.02 -0.06 7 1 0.02 -0.03 -0.05 0.03 -0.04 -0.05 0.03 -0.02 0.00 8 1 0.05 -0.01 -0.07 0.07 -0.02 -0.08 0.03 -0.08 -0.01 9 1 0.07 -0.02 -0.08 0.07 -0.04 -0.08 -0.03 -0.02 0.01 10 8 0.06 -0.04 -0.03 0.07 -0.06 -0.04 0.01 0.02 -0.06 11 8 0.01 -0.07 -0.01 0.00 -0.09 -0.03 0.01 0.03 -0.06 12 8 -0.03 0.02 -0.06 -0.06 0.02 -0.04 -0.08 -0.01 0.10 13 1 -0.02 0.07 -0.10 -0.19 0.09 0.09 -0.59 0.06 0.70 14 8 -0.07 0.02 0.02 -0.08 0.02 0.03 0.01 -0.01 0.05 15 1 -0.10 -0.02 -0.03 -0.12 -0.04 0.00 0.01 -0.02 0.07 16 6 0.04 -0.01 0.02 0.06 -0.01 0.02 0.01 -0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.00 18 8 0.03 0.02 0.07 0.05 0.02 0.09 0.00 0.01 0.00 19 6 0.01 0.00 0.04 0.01 0.01 0.02 0.01 0.00 0.00 20 1 -0.01 -0.01 0.04 -0.01 0.02 0.02 0.00 0.01 -0.01 21 1 0.01 0.00 0.05 0.02 0.01 0.04 0.01 0.00 0.02 22 1 0.02 0.00 0.03 0.03 0.00 0.01 0.02 -0.01 -0.01 23 6 -0.05 0.05 0.02 -0.12 0.06 -0.02 0.04 0.00 -0.03 24 6 -0.04 0.01 0.00 -0.13 0.00 0.03 -0.01 0.00 0.01 25 6 0.00 -0.02 -0.01 -0.06 0.00 0.02 -0.01 0.00 0.00 26 6 0.01 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 0.01 -0.01 27 6 -0.01 -0.02 -0.01 -0.06 -0.03 -0.05 0.02 0.01 -0.06 28 1 0.00 0.07 0.03 -0.08 0.11 -0.02 0.07 0.00 -0.02 29 1 -0.02 0.02 0.08 -0.07 0.01 0.05 -0.02 0.00 0.00 30 1 -0.01 -0.05 0.01 -0.07 -0.12 0.01 0.00 -0.03 0.00 31 1 -0.03 -0.05 0.00 -0.09 -0.07 -0.02 0.03 0.02 -0.08 32 1 -0.05 -0.04 -0.02 -0.14 0.03 0.02 0.00 0.00 0.01 33 8 -0.10 0.04 0.08 -0.12 0.02 0.02 0.00 0.00 0.00 34 8 -0.05 0.04 0.03 -0.12 -0.14 0.01 0.00 0.01 0.00 35 8 -0.01 -0.15 -0.01 0.07 0.01 0.09 0.00 0.01 0.01 36 1 0.03 -0.08 0.05 0.03 -0.06 0.13 0.00 0.01 0.01 37 8 0.07 -0.03 0.04 0.08 -0.02 0.11 -0.01 0.06 0.04 38 1 0.02 -0.01 0.01 -0.03 0.06 0.02 -0.18 0.14 -0.08 39 6 -0.04 0.08 0.00 -0.09 0.12 -0.02 0.02 -0.01 -0.01 40 8 -0.01 0.06 -0.01 -0.03 0.06 -0.03 0.00 -0.01 0.01 41 8 -0.01 0.14 -0.02 -0.04 0.24 -0.04 0.00 -0.03 0.02 42 6 -0.01 -0.02 0.00 -0.07 -0.05 0.04 0.00 0.00 0.00 43 6 0.06 0.04 0.02 0.01 0.00 -0.04 -0.01 -0.01 0.00 44 6 -0.01 -0.01 0.04 0.03 0.03 -0.04 -0.01 0.00 -0.01 45 6 -0.03 0.00 0.03 0.03 -0.01 0.00 -0.01 0.01 0.00 46 6 -0.03 0.00 0.02 -0.08 -0.11 0.08 -0.01 0.01 0.00 47 1 0.00 -0.04 -0.01 -0.15 -0.07 -0.06 0.00 0.00 0.00 48 1 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 49 1 0.03 0.05 0.03 -0.03 0.04 0.02 -0.01 0.01 -0.01 50 1 -0.02 0.01 0.01 -0.07 -0.11 0.07 -0.01 0.01 0.00 51 1 0.13 0.05 0.04 -0.04 -0.02 -0.06 -0.01 -0.01 -0.01 52 8 -0.01 -0.03 0.00 0.06 0.04 0.00 -0.01 -0.01 0.00 53 8 0.04 0.12 0.02 0.04 -0.08 -0.03 0.00 -0.01 0.00 54 8 -0.07 0.01 0.03 0.12 -0.03 -0.07 0.01 0.00 0.00 55 1 -0.06 0.03 -0.03 0.11 -0.06 -0.02 0.01 -0.01 0.02 56 8 -0.11 0.00 -0.09 0.21 -0.10 -0.09 -0.01 0.02 0.02 57 1 -0.01 -0.08 -0.04 0.22 -0.25 -0.08 -0.03 0.04 0.01 58 6 0.00 -0.02 -0.02 0.02 0.03 0.04 0.00 0.00 -0.01 59 8 0.00 -0.02 -0.02 0.04 0.08 0.03 0.00 -0.01 -0.01 60 8 0.00 -0.03 -0.03 0.05 0.07 0.03 -0.01 0.00 -0.01 61 6 0.02 -0.02 -0.02 -0.05 0.02 0.04 0.01 0.00 0.00 62 1 0.02 -0.02 -0.02 -0.10 0.04 0.08 0.01 0.00 0.00 63 1 0.02 -0.02 0.00 -0.05 -0.05 -0.02 0.01 0.00 0.00 64 1 0.03 -0.02 -0.02 -0.09 0.02 0.06 0.01 -0.01 -0.01 65 6 0.10 0.04 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 66 6 0.06 0.03 -0.04 -0.03 -0.01 0.01 0.01 0.00 0.00 67 6 0.05 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 68 6 0.06 -0.04 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 69 6 0.11 0.03 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 70 1 0.09 0.07 0.07 0.00 -0.02 -0.02 0.01 0.01 0.00 71 1 0.05 -0.08 -0.06 -0.02 0.03 0.01 0.00 0.00 -0.01 72 1 0.00 -0.02 0.06 -0.01 0.01 -0.03 0.01 0.00 -0.01 73 1 0.11 0.01 -0.08 -0.02 -0.02 0.04 0.01 0.00 0.00 74 1 0.06 0.04 -0.04 -0.02 -0.01 0.00 0.01 0.01 -0.01 75 8 0.10 0.06 -0.08 -0.03 -0.01 0.01 0.01 0.01 0.00 76 8 0.02 0.05 -0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 77 1 0.00 0.04 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 78 8 0.00 0.02 -0.07 0.00 -0.05 0.04 0.00 0.00 -0.01 79 1 -0.04 0.09 -0.08 -0.03 -0.09 0.01 0.01 0.00 -0.01 80 8 -0.01 -0.24 -0.18 -0.01 0.14 0.06 0.01 -0.01 0.00 81 1 0.05 -0.20 -0.25 -0.03 0.13 0.09 0.01 -0.02 0.00 82 6 -0.04 -0.04 0.09 0.00 0.01 -0.03 0.00 0.01 0.01 83 8 -0.18 -0.03 0.11 0.04 0.01 -0.03 -0.01 0.00 0.01 84 8 -0.10 -0.05 0.14 0.02 0.01 -0.05 -0.01 0.00 0.01 85 1 -0.03 0.04 0.01 -0.06 0.02 -0.02 0.01 0.00 0.00 86 6 0.05 0.11 0.10 -0.01 -0.03 -0.03 0.00 0.00 0.01 87 1 0.11 0.18 0.21 -0.02 -0.04 -0.06 0.01 0.00 0.01 88 1 0.10 0.17 0.18 -0.02 -0.04 -0.04 0.00 0.00 0.02 89 1 0.13 0.10 -0.11 -0.02 -0.03 0.02 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 273.3699 281.1770 283.0319 Red. masses -- 5.8500 5.6515 6.4000 Frc consts -- 0.2576 0.2633 0.3021 IR Inten -- 1.6954 2.9895 9.6782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.05 -0.02 0.00 0.08 0.01 0.00 -0.02 2 6 -0.01 0.01 0.05 -0.01 -0.01 0.03 0.00 0.00 0.00 3 6 -0.01 -0.02 0.05 0.02 -0.02 0.04 0.00 0.00 -0.01 4 6 -0.02 0.00 0.03 0.02 0.00 0.07 -0.01 0.00 -0.02 5 6 -0.04 0.00 0.05 -0.01 -0.05 0.10 0.00 0.01 -0.02 6 1 -0.03 -0.04 0.07 0.03 -0.08 0.05 -0.01 0.02 -0.01 7 1 -0.01 0.03 0.06 0.07 0.02 0.11 -0.02 0.00 -0.03 8 1 -0.03 0.04 0.05 0.00 0.01 0.11 0.00 0.00 -0.03 9 1 -0.07 0.02 0.07 -0.10 0.00 0.02 0.02 0.00 0.00 10 8 -0.02 -0.04 0.08 -0.03 -0.10 0.10 0.01 0.02 -0.02 11 8 0.03 0.09 -0.01 0.02 0.09 -0.06 -0.01 -0.02 0.01 12 8 -0.03 -0.02 0.02 -0.09 -0.01 0.02 0.02 0.00 -0.01 13 1 0.26 -0.04 -0.33 0.12 0.02 -0.25 -0.01 -0.01 0.03 14 8 -0.02 0.02 -0.04 -0.06 0.04 -0.02 0.01 -0.01 0.00 15 1 -0.03 0.01 -0.03 -0.10 -0.02 -0.05 0.02 0.00 0.01 16 6 0.01 0.03 0.01 0.05 0.04 0.03 -0.01 -0.01 -0.01 17 8 0.01 0.01 0.00 0.04 0.03 0.02 -0.01 -0.01 0.00 18 8 0.02 -0.01 -0.02 0.06 -0.01 -0.02 -0.01 0.00 0.01 19 6 -0.03 0.03 -0.08 -0.04 0.07 -0.18 0.01 -0.02 0.04 20 1 0.02 0.06 -0.11 0.04 0.15 -0.24 -0.01 -0.03 0.05 21 1 -0.02 0.04 -0.12 -0.03 0.10 -0.25 0.01 -0.02 0.06 22 1 -0.09 0.00 -0.09 -0.17 -0.02 -0.20 0.04 0.01 0.04 23 6 0.02 -0.02 -0.05 0.00 -0.02 -0.07 -0.01 0.00 0.01 24 6 -0.04 -0.03 0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 25 6 0.01 0.00 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 26 6 0.01 0.03 -0.05 0.01 0.03 -0.06 -0.01 -0.01 0.01 27 6 -0.01 0.03 -0.03 -0.02 0.03 -0.09 0.00 -0.01 0.02 28 1 0.02 -0.04 -0.05 0.06 -0.02 -0.05 -0.02 0.01 0.01 29 1 -0.05 -0.02 -0.03 -0.06 -0.02 -0.03 0.00 0.00 0.00 30 1 -0.02 0.03 -0.04 -0.02 -0.01 -0.05 -0.01 0.00 0.01 31 1 -0.02 0.03 -0.01 -0.04 0.01 -0.07 0.00 0.00 0.02 32 1 -0.06 -0.01 0.00 -0.10 -0.07 -0.02 0.03 0.03 0.01 33 8 -0.01 -0.04 -0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 34 8 -0.04 -0.05 -0.01 -0.05 0.04 0.11 0.01 -0.04 -0.07 35 8 0.17 0.04 0.06 0.11 -0.05 0.01 0.00 0.03 0.02 36 1 0.11 -0.07 0.12 0.11 -0.05 0.09 -0.02 -0.01 0.00 37 8 0.05 0.05 0.00 0.03 0.09 0.01 0.00 -0.02 0.01 38 1 0.13 0.06 0.02 0.09 0.13 0.00 -0.01 -0.03 0.01 39 6 0.02 -0.04 -0.02 0.00 -0.03 -0.03 0.00 0.01 0.00 40 8 0.01 -0.06 0.02 0.01 -0.07 0.01 0.00 0.01 0.00 41 8 0.00 -0.05 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 42 6 -0.09 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.02 -0.02 43 6 -0.09 -0.07 -0.03 0.05 0.02 0.00 -0.05 -0.07 -0.03 44 6 -0.04 0.02 -0.06 0.00 0.03 0.01 -0.01 -0.03 -0.04 45 6 -0.05 0.05 -0.04 -0.03 0.07 0.04 0.00 -0.03 -0.04 46 6 -0.08 0.00 -0.01 -0.03 0.00 0.09 0.00 -0.01 -0.04 47 1 -0.05 -0.04 0.00 -0.02 -0.04 -0.06 -0.04 0.04 -0.01 48 1 -0.11 -0.02 -0.06 -0.06 0.01 0.00 0.00 -0.02 -0.06 49 1 -0.10 0.02 -0.04 -0.04 0.12 0.05 -0.02 -0.07 -0.04 50 1 -0.11 -0.01 0.01 -0.04 0.03 0.12 0.00 -0.03 -0.06 51 1 -0.13 -0.09 -0.07 0.04 0.02 0.00 -0.13 -0.07 -0.02 52 8 -0.12 -0.08 -0.02 0.08 0.05 0.00 0.00 0.01 -0.04 53 8 -0.05 -0.11 -0.01 0.05 0.01 0.01 -0.01 -0.16 -0.02 54 8 0.10 -0.02 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 55 1 0.08 -0.08 0.07 0.05 -0.02 0.01 -0.01 -0.01 0.03 56 8 0.07 0.02 0.03 -0.04 0.05 -0.04 0.06 -0.04 0.02 57 1 0.05 0.05 0.02 0.04 -0.03 0.00 0.01 0.00 0.00 58 6 -0.06 0.05 -0.01 0.03 -0.05 -0.03 0.00 0.03 0.04 59 8 -0.02 0.05 -0.03 0.00 -0.07 -0.03 0.01 0.03 0.04 60 8 -0.04 0.08 0.00 0.01 -0.09 -0.08 0.01 0.07 0.09 61 6 0.00 0.00 0.05 0.04 -0.04 -0.05 -0.05 0.04 0.01 62 1 -0.01 0.03 0.12 0.06 -0.05 -0.08 -0.07 0.04 -0.01 63 1 0.01 -0.02 0.08 0.03 -0.01 -0.03 -0.04 0.01 -0.03 64 1 0.04 -0.07 0.03 0.05 -0.03 -0.05 -0.08 0.08 0.03 65 6 0.03 0.06 0.02 -0.01 -0.03 -0.01 -0.06 0.01 0.00 66 6 0.06 0.04 -0.06 -0.04 -0.01 0.04 -0.05 0.05 0.00 67 6 0.04 -0.04 -0.10 -0.03 0.06 0.08 -0.08 0.12 0.04 68 6 0.06 -0.04 -0.09 -0.03 0.04 0.06 -0.04 0.05 0.01 69 6 0.01 -0.05 -0.03 0.01 0.03 0.04 -0.03 0.01 0.02 70 1 0.01 0.06 0.03 0.01 -0.02 -0.02 -0.04 0.03 0.00 71 1 0.03 -0.04 -0.09 -0.03 0.05 0.08 -0.09 0.17 0.10 72 1 0.10 -0.01 -0.13 -0.05 0.03 0.09 0.00 0.08 -0.04 73 1 0.09 -0.05 -0.02 -0.03 0.04 0.07 -0.02 0.06 0.15 74 1 0.13 0.04 -0.08 -0.09 0.00 0.06 -0.06 0.13 -0.01 75 8 0.05 0.05 0.02 -0.05 -0.02 -0.01 -0.12 0.01 0.00 76 8 0.02 0.07 0.00 0.02 -0.04 0.01 0.14 -0.05 0.05 77 1 -0.02 0.03 0.01 0.05 -0.03 0.00 0.19 -0.12 0.07 78 8 0.04 -0.12 -0.05 0.00 0.15 0.01 0.12 0.26 -0.10 79 1 0.06 -0.19 -0.06 0.04 0.22 0.06 0.39 0.34 0.11 80 8 0.12 -0.04 -0.01 -0.06 -0.07 0.00 0.04 -0.34 0.01 81 1 0.08 -0.08 0.04 -0.03 -0.04 -0.02 0.00 -0.29 0.07 82 6 -0.01 0.08 0.07 0.00 -0.04 -0.04 -0.01 0.03 0.01 83 8 -0.07 0.06 0.05 0.04 -0.03 -0.03 0.03 0.03 0.01 84 8 -0.06 0.07 0.12 0.03 -0.04 -0.07 0.01 0.03 0.00 85 1 0.02 -0.06 -0.01 -0.01 -0.11 -0.01 0.00 0.02 0.00 86 6 0.02 -0.02 0.09 -0.01 0.01 -0.05 -0.01 -0.03 0.03 87 1 0.05 -0.06 0.04 -0.03 0.03 -0.03 -0.01 -0.07 -0.02 88 1 0.02 -0.02 0.19 -0.01 0.02 -0.11 -0.03 -0.05 0.04 89 1 0.04 -0.04 0.06 -0.02 0.02 -0.04 -0.03 -0.04 0.08 49 50 51 A A A Frequencies -- 291.2208 300.6363 310.6664 Red. masses -- 4.6696 4.8857 3.9529 Frc consts -- 0.2333 0.2602 0.2248 IR Inten -- 4.5079 29.3441 42.1757 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.09 0.02 0.06 -0.04 -0.01 -0.07 -0.01 2 6 0.01 0.02 0.04 0.01 -0.01 0.03 -0.02 0.08 0.03 3 6 -0.06 -0.03 0.01 -0.04 -0.06 0.03 0.00 0.04 0.01 4 6 -0.08 0.00 -0.08 -0.05 -0.01 -0.04 0.00 0.01 0.01 5 6 -0.02 0.09 -0.12 -0.02 0.05 -0.06 0.00 -0.01 -0.01 6 1 -0.12 0.05 0.06 -0.08 -0.02 0.06 -0.01 0.04 0.02 7 1 -0.17 0.01 -0.12 -0.10 0.00 -0.06 -0.03 0.03 0.01 8 1 -0.03 0.05 -0.16 -0.02 0.05 -0.09 0.00 -0.01 -0.02 9 1 0.04 0.02 0.15 0.00 -0.01 0.14 -0.09 0.08 -0.01 10 8 0.05 0.13 -0.05 0.03 0.07 -0.01 0.01 -0.03 0.02 11 8 0.03 0.03 0.03 0.02 0.05 -0.06 0.05 0.14 0.12 12 8 0.05 -0.04 0.09 -0.04 -0.05 0.13 0.07 0.03 -0.11 13 1 0.21 -0.15 -0.06 0.32 -0.16 -0.27 -0.40 0.12 0.45 14 8 0.05 -0.05 -0.03 -0.02 -0.02 -0.05 0.08 -0.01 0.03 15 1 0.09 0.01 0.09 -0.03 -0.02 0.06 0.12 0.05 0.00 16 6 -0.04 -0.03 -0.03 0.01 0.00 0.00 -0.03 -0.03 -0.03 17 8 -0.06 -0.03 -0.03 -0.02 -0.02 -0.01 -0.03 0.01 -0.02 18 8 -0.04 0.01 0.06 0.03 0.00 0.08 -0.06 0.02 -0.07 19 6 0.03 -0.08 0.20 0.02 -0.03 0.09 -0.02 0.00 -0.01 20 1 -0.05 -0.18 0.28 -0.02 -0.08 0.13 -0.02 -0.01 0.00 21 1 0.03 -0.12 0.28 0.02 -0.05 0.13 -0.02 -0.01 -0.01 22 1 0.19 0.04 0.23 0.09 0.02 0.10 -0.01 0.01 0.00 23 6 0.00 0.00 -0.01 -0.01 -0.03 -0.07 -0.05 -0.02 0.02 24 6 -0.05 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 25 6 0.01 -0.02 -0.04 0.01 0.02 -0.01 0.01 0.00 -0.03 26 6 0.00 0.03 -0.03 0.00 0.02 -0.05 0.00 0.04 0.00 27 6 0.00 0.02 0.01 -0.02 0.01 -0.09 -0.03 0.02 0.11 28 1 -0.03 -0.01 -0.02 0.09 -0.04 -0.03 -0.08 -0.06 0.02 29 1 -0.03 -0.03 -0.05 -0.03 0.02 0.01 -0.04 0.00 -0.02 30 1 -0.03 0.04 -0.03 -0.01 -0.05 -0.02 -0.02 0.17 -0.04 31 1 -0.02 0.02 0.04 -0.03 0.00 -0.08 -0.07 0.00 0.16 32 1 -0.13 -0.04 -0.03 0.08 -0.03 0.02 -0.05 -0.04 -0.02 33 8 0.00 -0.03 -0.03 -0.11 0.00 0.06 -0.03 -0.01 0.00 34 8 -0.06 -0.01 0.13 0.01 0.04 -0.11 -0.03 0.00 0.01 35 8 0.06 -0.02 -0.01 0.12 0.00 0.05 0.07 -0.02 0.00 36 1 0.05 -0.02 0.02 0.08 -0.06 0.11 0.04 -0.07 0.04 37 8 0.02 0.03 -0.01 -0.02 0.10 0.02 0.09 -0.09 -0.06 38 1 0.11 0.03 0.03 0.18 0.14 0.06 -0.15 -0.15 -0.11 39 6 0.00 0.00 -0.01 0.00 -0.05 -0.03 -0.02 -0.02 0.00 40 8 -0.01 0.00 0.00 0.02 -0.11 0.02 0.01 -0.06 0.00 41 8 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.01 -0.01 42 6 -0.01 -0.03 0.02 0.00 0.03 -0.05 -0.04 0.00 -0.03 43 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.02 -0.02 44 6 -0.02 0.06 -0.02 0.01 -0.05 0.02 -0.02 0.00 -0.03 45 6 -0.05 0.09 0.03 0.03 -0.07 -0.03 -0.03 0.01 -0.01 46 6 -0.06 -0.01 0.11 0.02 0.02 -0.10 -0.05 -0.01 -0.01 47 1 -0.04 -0.07 -0.04 0.01 0.07 -0.01 -0.05 -0.01 -0.04 48 1 -0.11 0.02 -0.03 0.08 -0.02 0.02 -0.04 0.00 -0.04 49 1 -0.10 0.14 0.05 0.08 -0.10 -0.04 -0.05 0.00 -0.01 50 1 -0.09 0.01 0.16 0.05 0.00 -0.15 -0.07 -0.02 -0.01 51 1 0.00 -0.02 -0.05 0.00 0.02 0.05 -0.05 -0.03 -0.03 52 8 0.02 0.00 0.02 -0.02 0.02 -0.05 -0.03 -0.02 -0.05 53 8 0.02 -0.02 0.00 0.00 0.01 0.02 0.01 -0.05 0.03 54 8 0.11 0.01 -0.02 -0.10 -0.01 0.02 0.01 0.00 -0.03 55 1 0.10 -0.06 0.04 -0.10 0.05 -0.03 0.00 -0.01 -0.01 56 8 0.01 0.07 0.01 -0.04 -0.06 -0.05 0.00 0.00 -0.01 57 1 0.02 0.03 0.02 0.03 -0.07 -0.02 0.02 -0.02 0.00 58 6 -0.02 -0.02 -0.05 0.05 0.00 0.05 0.01 0.00 0.01 59 8 -0.02 -0.03 -0.06 0.05 -0.02 0.06 0.03 -0.02 0.01 60 8 -0.02 -0.07 -0.12 0.05 0.07 0.15 0.01 0.04 0.07 61 6 0.06 -0.05 0.00 -0.08 0.04 -0.07 -0.03 0.01 -0.05 62 1 0.08 -0.04 0.05 -0.10 0.00 -0.17 -0.05 -0.01 -0.10 63 1 0.06 -0.02 0.06 -0.08 0.00 -0.16 -0.03 -0.02 -0.09 64 1 0.11 -0.11 -0.03 -0.16 0.17 -0.01 -0.07 0.06 -0.03 65 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 66 6 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 0.00 0.05 67 6 -0.01 0.01 0.01 0.02 0.00 0.04 0.04 0.02 0.06 68 6 -0.01 0.01 0.01 0.02 0.00 0.03 0.04 0.01 0.04 69 6 0.00 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.04 70 1 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.05 0.00 -0.02 71 1 -0.01 0.01 0.02 0.03 -0.03 0.01 0.05 -0.03 0.03 72 1 -0.01 0.01 0.01 0.00 -0.02 0.05 0.01 -0.02 0.07 73 1 0.00 0.00 0.02 0.02 0.00 0.01 0.06 0.00 0.06 74 1 -0.02 0.01 0.01 -0.01 -0.04 0.04 -0.02 -0.04 0.07 75 8 -0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.01 0.01 76 8 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.03 -0.04 77 1 0.01 -0.01 0.01 -0.03 0.06 -0.04 -0.01 0.12 -0.06 78 8 0.01 0.03 0.00 -0.04 0.01 0.04 -0.05 0.05 0.06 79 1 0.04 0.04 0.02 -0.15 0.07 -0.03 -0.22 0.15 -0.03 80 8 -0.01 -0.02 0.00 -0.02 0.03 -0.01 0.00 0.01 -0.02 81 1 0.00 -0.04 -0.01 0.00 0.07 -0.03 0.02 0.01 -0.05 82 6 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.02 83 8 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.05 -0.03 84 8 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.05 0.02 85 1 0.00 0.00 -0.01 -0.01 -0.17 0.00 -0.02 -0.10 0.00 86 6 0.00 0.00 -0.01 0.00 0.03 -0.03 0.01 0.05 -0.06 87 1 -0.01 0.00 -0.01 -0.01 0.05 0.01 -0.02 0.10 0.01 88 1 0.00 0.00 -0.02 0.01 0.04 -0.06 0.03 0.08 -0.12 89 1 0.00 0.00 -0.01 0.01 0.03 -0.05 0.02 0.06 -0.10 52 53 54 A A A Frequencies -- 313.0500 318.5432 320.7378 Red. masses -- 4.5418 4.6544 5.0226 Frc consts -- 0.2622 0.2783 0.3044 IR Inten -- 23.7728 13.6167 5.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 2 6 -0.01 0.04 0.03 0.01 -0.03 -0.02 0.00 -0.01 0.00 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 6 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.01 0.00 0.00 7 1 -0.04 0.02 0.00 0.03 -0.01 0.01 0.01 0.00 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 9 1 -0.06 0.05 0.02 0.06 -0.04 -0.03 0.02 -0.01 -0.01 10 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.03 0.10 0.05 -0.02 -0.09 -0.02 0.00 -0.02 0.00 12 8 0.03 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.19 0.04 0.22 0.12 -0.02 -0.15 0.04 0.00 -0.05 14 8 0.04 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.01 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 16 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 19 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 6 -0.05 -0.02 -0.01 0.05 0.03 0.02 0.02 0.01 0.01 24 6 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.01 0.00 0.01 25 6 0.01 0.01 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 26 6 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 27 6 -0.03 0.01 0.04 0.04 -0.01 -0.01 0.02 0.00 0.00 28 1 -0.02 -0.05 0.01 -0.01 0.06 -0.01 0.00 0.02 0.00 29 1 -0.02 0.01 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 30 1 0.00 0.09 -0.03 -0.01 -0.05 0.01 0.00 -0.01 0.00 31 1 -0.06 -0.01 0.07 0.06 0.03 -0.04 0.02 0.01 -0.01 32 1 -0.01 -0.05 -0.01 -0.10 0.04 -0.01 -0.04 0.02 0.00 33 8 -0.08 0.00 0.04 0.10 -0.01 -0.07 0.04 0.00 -0.02 34 8 0.00 0.04 0.03 -0.04 -0.04 0.09 -0.02 -0.01 0.02 35 8 0.04 -0.03 -0.02 -0.05 0.01 -0.01 -0.01 0.00 0.00 36 1 0.04 -0.04 0.02 -0.04 0.03 -0.04 -0.01 0.01 0.00 37 8 0.04 -0.02 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 38 1 -0.06 -0.05 -0.05 0.03 0.02 0.03 0.01 0.00 0.01 39 6 -0.03 -0.02 -0.02 0.03 0.03 0.02 0.01 0.01 0.01 40 8 0.01 -0.08 0.00 -0.02 0.11 -0.01 0.00 0.03 0.00 41 8 -0.02 0.02 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 42 6 0.03 0.01 -0.02 -0.05 -0.01 -0.07 -0.03 -0.01 -0.02 43 6 0.01 0.06 0.04 -0.04 0.01 -0.01 0.01 0.00 -0.02 44 6 0.01 0.00 0.07 -0.03 0.03 0.00 0.00 0.03 -0.05 45 6 0.02 -0.01 0.03 -0.05 0.05 0.01 -0.03 0.02 0.00 46 6 0.01 -0.01 0.01 -0.09 -0.02 0.03 -0.04 0.00 0.00 47 1 0.01 0.01 -0.04 -0.10 -0.03 -0.13 -0.03 -0.01 -0.03 48 1 0.04 0.00 0.09 -0.09 0.01 -0.02 -0.02 0.02 -0.04 49 1 0.06 0.01 0.03 -0.08 0.05 0.02 -0.04 0.02 0.00 50 1 0.03 -0.01 0.00 -0.15 -0.05 0.06 -0.06 -0.01 0.01 51 1 0.08 0.10 0.09 -0.04 0.02 0.01 -0.04 -0.03 -0.07 52 8 0.04 0.07 0.02 -0.03 0.04 -0.07 -0.04 -0.03 -0.04 53 8 -0.02 0.12 -0.03 -0.03 0.02 0.00 0.03 -0.02 0.12 54 8 0.02 0.01 0.09 0.12 0.03 0.07 -0.05 -0.01 -0.14 55 1 0.01 0.01 0.12 0.09 -0.03 0.22 -0.02 0.01 -0.22 56 8 0.01 -0.02 -0.04 -0.02 0.05 0.06 -0.03 0.03 0.01 57 1 0.06 -0.10 -0.01 -0.05 0.08 0.04 -0.02 0.03 0.01 58 6 0.06 -0.04 0.01 0.06 -0.05 0.00 0.00 0.00 0.00 59 8 0.05 -0.07 0.01 0.11 -0.13 -0.01 0.01 -0.02 0.00 60 8 0.05 -0.03 0.05 0.05 0.03 0.18 0.00 0.03 0.05 61 6 -0.02 -0.02 -0.11 -0.07 -0.04 -0.25 -0.02 0.00 -0.04 62 1 -0.02 -0.05 -0.19 -0.09 -0.10 -0.41 -0.03 -0.01 -0.07 63 1 -0.03 -0.03 -0.17 -0.08 -0.08 -0.39 -0.02 -0.01 -0.07 64 1 -0.09 0.08 -0.06 -0.21 0.17 -0.15 -0.05 0.04 -0.03 65 6 -0.06 0.00 0.01 -0.01 0.01 -0.01 0.06 -0.01 0.02 66 6 -0.04 -0.01 -0.08 0.02 0.01 0.01 0.00 -0.03 -0.02 67 6 -0.06 -0.04 -0.11 0.01 0.01 0.00 0.05 -0.11 -0.01 68 6 -0.05 -0.02 -0.06 0.01 0.00 -0.02 0.03 -0.05 0.13 69 6 -0.06 0.01 -0.05 -0.01 0.01 -0.02 0.07 -0.06 0.12 70 1 -0.08 0.00 0.03 -0.02 0.00 0.00 0.12 0.02 -0.02 71 1 -0.07 0.01 -0.05 0.02 0.00 -0.01 0.01 -0.18 0.03 72 1 -0.02 0.01 -0.09 0.02 -0.01 -0.03 -0.05 -0.05 0.22 73 1 -0.09 -0.01 -0.12 -0.01 0.01 -0.03 0.10 -0.08 0.08 74 1 0.04 0.07 -0.12 0.01 -0.01 0.01 0.04 0.04 -0.04 75 8 -0.07 -0.01 -0.03 0.01 0.00 0.01 0.06 0.00 -0.09 76 8 0.01 -0.05 0.07 0.02 0.01 -0.04 -0.15 0.03 0.19 77 1 -0.02 -0.18 0.11 0.06 0.03 -0.05 -0.45 -0.01 0.21 78 8 0.08 -0.10 -0.10 -0.03 -0.02 0.04 0.15 0.06 -0.18 79 1 0.31 -0.21 0.01 -0.08 -0.04 0.00 0.01 0.41 -0.16 80 8 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.08 0.07 0.01 81 1 -0.05 0.07 0.09 0.01 0.05 0.02 -0.01 0.03 -0.08 82 6 -0.02 0.07 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 83 8 -0.01 0.09 0.05 0.00 -0.01 0.00 0.01 0.04 0.01 84 8 0.01 0.08 -0.04 -0.01 -0.01 0.03 0.02 0.03 -0.09 85 1 -0.03 -0.14 0.00 0.01 0.18 0.01 0.01 0.06 0.00 86 6 -0.01 -0.09 0.11 0.00 0.02 -0.01 0.00 -0.06 0.04 87 1 0.03 -0.18 -0.02 -0.01 0.03 0.01 0.02 -0.10 -0.02 88 1 -0.04 -0.14 0.22 0.01 0.03 -0.03 -0.03 -0.09 0.09 89 1 -0.03 -0.10 0.18 0.01 0.01 -0.02 -0.02 -0.06 0.09 55 56 57 A A A Frequencies -- 327.9845 342.5023 359.7571 Red. masses -- 3.9816 4.3443 5.3572 Frc consts -- 0.2524 0.3003 0.4085 IR Inten -- 2.0286 60.6170 25.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.15 0.01 0.00 0.02 0.00 2 6 0.00 0.00 0.00 -0.09 -0.02 -0.03 -0.02 0.00 -0.02 3 6 0.00 0.00 0.00 -0.07 -0.04 -0.04 -0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 -0.10 -0.05 -0.03 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.06 0.12 -0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.09 0.03 -0.03 0.01 0.00 -0.03 7 1 0.00 0.00 0.00 -0.11 0.00 -0.01 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 -0.04 0.29 -0.07 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.12 -0.01 -0.05 -0.06 0.01 0.02 10 8 0.00 0.00 0.00 -0.07 -0.08 0.03 -0.01 0.01 -0.02 11 8 0.00 0.00 0.00 -0.07 0.02 -0.01 0.01 0.07 -0.04 12 8 0.00 0.00 0.00 0.14 -0.07 -0.09 -0.03 -0.01 0.06 13 1 0.00 0.00 -0.01 -0.40 -0.08 0.58 0.08 -0.04 -0.06 14 8 0.00 0.00 0.00 -0.08 -0.03 -0.15 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.13 -0.10 0.09 -0.02 -0.02 0.00 16 6 0.00 0.00 0.00 0.08 0.09 0.06 0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.07 -0.02 0.02 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.16 -0.03 0.20 0.02 -0.01 0.02 19 6 0.00 0.00 0.00 0.04 0.03 -0.01 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.01 0.01 -0.01 21 1 0.00 0.00 0.00 0.05 0.05 -0.02 0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.08 0.03 25 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 0.05 0.02 26 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 0.00 0.04 27 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.03 28 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.08 -0.02 0.00 29 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.13 0.07 0.04 30 1 0.00 0.00 0.00 0.01 0.05 -0.01 0.11 0.00 0.03 31 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 -0.05 -0.05 32 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.03 -0.02 33 8 0.01 0.00 0.00 0.03 0.00 -0.02 -0.02 0.08 0.04 34 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.18 0.20 35 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.18 -0.05 -0.11 36 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.14 0.03 -0.22 37 8 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 -0.05 -0.05 38 1 0.00 0.00 0.00 -0.23 0.01 -0.13 0.06 -0.12 0.02 39 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.02 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 41 8 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.01 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 43 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 44 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.03 45 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 47 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 48 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.02 49 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 50 1 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.07 0.02 51 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.07 -0.04 -0.04 52 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 53 8 0.02 -0.02 0.06 0.00 0.00 0.00 -0.03 -0.04 0.05 54 8 -0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.06 55 1 -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 0.02 -0.06 56 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.17 -0.13 -0.09 57 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.37 -0.37 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.05 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 65 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 66 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 67 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 -0.03 -0.02 68 6 0.03 -0.02 0.05 0.00 0.00 0.00 -0.01 -0.03 0.02 69 6 0.03 -0.02 0.06 0.00 0.00 0.00 -0.01 -0.03 0.03 70 1 0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.04 -0.03 71 1 0.02 -0.07 0.03 0.00 0.00 0.00 -0.01 -0.04 0.00 72 1 0.00 -0.03 0.10 0.00 0.00 0.00 -0.01 0.00 0.02 73 1 0.04 -0.03 0.06 0.00 0.00 0.00 0.04 -0.04 0.02 74 1 -0.16 0.08 0.04 0.00 0.00 0.00 0.00 0.04 -0.02 75 8 -0.02 0.01 -0.19 0.00 0.00 0.00 -0.03 0.02 -0.01 76 8 0.14 -0.05 -0.13 0.00 0.00 0.00 0.06 -0.02 -0.02 77 1 0.43 -0.07 -0.13 -0.01 0.00 0.00 0.11 -0.03 -0.01 78 8 -0.12 -0.03 0.11 0.00 0.00 0.00 0.02 -0.05 -0.02 79 1 -0.45 0.07 -0.08 -0.02 0.01 -0.01 -0.30 0.20 -0.16 80 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 81 1 0.02 -0.03 -0.08 0.00 -0.01 0.00 -0.01 -0.07 0.03 82 6 -0.01 0.05 0.03 0.00 0.00 0.00 -0.01 0.04 0.00 83 8 0.00 0.10 0.08 0.00 0.00 0.00 0.03 0.00 -0.05 84 8 0.02 0.08 -0.13 0.00 0.00 0.00 0.00 0.02 0.12 85 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.11 0.00 86 6 -0.01 -0.12 0.17 0.00 0.00 0.00 0.00 0.04 -0.07 87 1 0.05 -0.24 0.00 0.00 0.00 0.00 -0.03 0.07 -0.04 88 1 -0.06 -0.19 0.30 0.00 0.00 0.00 0.01 0.06 -0.13 89 1 -0.04 -0.13 0.26 0.00 0.00 0.00 0.00 0.04 -0.07 58 59 60 A A A Frequencies -- 366.2807 372.1949 372.8455 Red. masses -- 4.1056 1.3906 6.3779 Frc consts -- 0.3245 0.1135 0.5224 IR Inten -- 27.4517 92.9373 2.8889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.04 -0.04 0.02 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.03 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 -0.05 0.01 0.02 0.01 0.00 0.00 0.18 -0.06 -0.09 10 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.03 11 8 0.02 0.07 -0.03 0.00 -0.01 0.00 -0.07 -0.25 0.09 12 8 -0.02 -0.01 0.04 0.00 0.00 0.00 0.07 0.02 -0.12 13 1 0.06 -0.03 -0.05 -0.01 0.00 0.01 -0.17 0.08 0.15 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.02 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 18 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.07 -0.01 0.08 24 6 0.00 0.04 0.02 0.00 0.00 0.00 0.04 -0.01 -0.02 25 6 0.00 0.03 0.02 0.00 0.00 0.00 0.06 0.01 -0.07 26 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.07 -0.01 27 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.07 28 1 0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.16 -0.04 0.05 29 1 0.04 0.04 0.04 0.00 0.00 0.00 0.01 -0.01 -0.08 30 1 0.05 0.00 0.01 0.00 0.00 0.00 -0.05 0.04 0.00 31 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.04 0.03 0.10 32 1 -0.03 0.03 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.06 33 8 0.00 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.04 34 8 -0.02 0.05 0.06 0.00 0.01 0.00 0.02 0.15 0.13 35 8 -0.09 -0.02 -0.03 0.00 0.00 0.00 0.11 0.00 -0.06 36 1 -0.07 0.01 -0.07 0.01 0.01 0.00 0.06 -0.08 -0.03 37 8 0.04 -0.08 -0.03 0.00 0.01 0.00 -0.15 0.30 0.06 38 1 0.06 -0.14 0.02 -0.01 0.01 0.00 -0.18 0.47 -0.07 39 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.02 40 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.02 -0.08 -0.01 41 8 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.03 42 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.02 0.03 -0.02 43 6 0.01 -0.03 -0.03 0.00 0.01 0.02 -0.02 -0.02 0.00 44 6 0.01 -0.02 -0.02 0.00 0.02 0.00 -0.01 -0.01 -0.01 45 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 46 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.02 47 1 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.05 0.02 0.01 48 1 0.00 -0.01 -0.06 0.00 0.01 0.01 -0.01 -0.01 -0.01 49 1 -0.02 -0.02 0.01 0.01 0.02 0.00 -0.02 0.01 0.02 50 1 -0.03 -0.05 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 51 1 0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 52 8 -0.03 -0.05 -0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.01 53 8 0.01 -0.01 -0.05 0.01 -0.02 0.06 -0.02 -0.02 -0.01 54 8 0.05 0.02 0.05 -0.03 -0.01 -0.06 -0.01 -0.01 0.00 55 1 0.03 0.00 0.12 -0.01 0.00 -0.13 -0.01 -0.01 0.00 56 8 0.03 -0.05 -0.01 0.01 0.01 -0.01 0.08 -0.06 -0.07 57 1 0.08 -0.10 0.01 0.02 0.00 0.00 0.27 -0.23 0.02 58 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 59 8 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 60 8 -0.02 0.04 0.02 0.00 0.00 0.01 -0.02 0.02 0.03 61 6 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 62 1 -0.01 0.02 0.04 0.00 -0.01 -0.02 0.01 0.00 -0.02 63 1 -0.01 0.01 0.02 -0.01 -0.01 -0.04 0.00 0.01 0.00 64 1 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 65 6 0.03 -0.07 0.01 0.02 0.01 0.00 0.00 -0.02 0.00 66 6 0.02 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.02 67 6 0.02 0.07 0.02 -0.01 -0.01 0.00 0.01 0.03 0.00 68 6 0.04 0.06 -0.06 -0.01 0.00 0.02 0.02 0.02 -0.03 69 6 0.01 0.04 -0.04 0.03 -0.01 0.05 0.00 0.01 -0.02 70 1 -0.01 -0.07 0.05 0.05 0.02 -0.02 -0.02 -0.03 0.02 71 1 0.04 0.08 0.00 -0.01 -0.03 0.00 0.02 0.03 0.00 72 1 0.06 0.03 -0.07 -0.03 0.00 0.05 0.03 0.01 -0.04 73 1 -0.05 0.07 0.04 0.05 -0.01 0.06 -0.02 0.02 0.02 74 1 0.03 -0.06 0.05 -0.02 0.00 -0.02 0.02 -0.02 0.02 75 8 0.05 -0.03 0.04 0.01 0.01 -0.02 0.02 -0.01 0.03 76 8 -0.11 0.07 0.02 0.02 -0.03 -0.02 -0.04 0.04 0.01 77 1 -0.23 0.13 0.01 0.15 -0.12 0.01 -0.11 0.09 -0.01 78 8 -0.04 0.09 0.05 -0.05 0.01 0.00 0.00 0.02 0.02 79 1 0.51 -0.36 0.27 0.69 -0.56 0.31 0.01 -0.01 0.02 80 8 0.06 0.01 -0.08 -0.03 0.01 -0.02 0.04 -0.01 -0.03 81 1 0.05 0.08 -0.06 -0.02 0.11 -0.03 0.03 -0.01 -0.03 82 6 0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 83 8 -0.04 -0.01 0.09 0.01 0.00 -0.02 -0.01 -0.01 0.03 84 8 0.00 -0.05 -0.21 0.00 0.01 0.04 0.00 -0.02 -0.07 85 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.13 -0.01 86 6 0.00 -0.07 0.12 0.00 0.01 -0.03 0.00 -0.02 0.04 87 1 0.04 -0.10 0.08 -0.01 0.02 -0.02 0.01 -0.03 0.03 88 1 -0.02 -0.10 0.20 0.00 0.02 -0.05 -0.01 -0.03 0.06 89 1 0.00 -0.07 0.12 0.00 0.01 -0.03 0.00 -0.02 0.04 61 62 63 A A A Frequencies -- 387.6930 392.2057 396.1758 Red. masses -- 7.1332 5.9636 4.7057 Frc consts -- 0.6317 0.5405 0.4352 IR Inten -- 7.0413 17.5022 14.8322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.14 0.02 2 6 0.05 -0.03 0.03 -0.01 0.00 -0.01 0.13 -0.03 0.11 3 6 0.03 0.01 0.02 0.00 0.01 -0.01 0.11 -0.08 0.08 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.07 0.00 0.02 5 6 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 0.10 0.04 6 1 0.03 -0.02 0.04 0.00 0.01 -0.01 0.08 -0.18 0.17 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 0.02 8 1 0.03 0.01 0.00 0.01 -0.03 -0.01 0.05 0.27 0.12 9 1 0.13 -0.04 -0.02 0.00 0.00 -0.01 0.14 -0.03 0.14 10 8 0.02 -0.01 0.03 0.00 0.00 -0.02 0.01 0.00 0.18 11 8 -0.05 -0.16 0.01 -0.02 -0.02 0.00 0.12 -0.01 -0.04 12 8 0.02 0.00 -0.04 -0.01 0.01 0.01 0.05 -0.10 -0.07 13 1 0.03 0.04 -0.07 0.06 0.00 -0.07 -0.34 0.07 0.33 14 8 -0.01 0.02 0.01 0.01 0.00 0.01 -0.12 0.07 -0.05 15 1 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.26 -0.11 0.04 16 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.08 0.04 -0.07 17 8 -0.03 0.00 -0.03 0.01 0.00 0.01 -0.10 -0.03 -0.11 18 8 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.06 0.00 -0.13 19 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.07 0.07 20 1 -0.03 -0.03 0.03 0.00 0.01 -0.01 -0.11 -0.18 0.16 21 1 -0.01 -0.02 0.03 0.00 0.00 0.00 -0.06 -0.09 0.11 22 1 0.02 0.01 0.02 0.00 0.00 -0.01 0.06 0.06 0.12 23 6 0.06 0.01 0.01 0.01 0.00 0.00 0.05 0.01 -0.07 24 6 -0.11 0.20 -0.01 -0.02 0.06 -0.02 0.00 0.00 0.01 25 6 -0.15 0.19 0.01 -0.05 0.06 0.01 0.01 -0.02 0.02 26 6 -0.07 0.12 -0.09 -0.03 0.03 -0.02 0.02 -0.06 -0.01 27 6 -0.03 0.08 0.00 -0.02 0.02 0.00 0.05 -0.03 -0.08 28 1 0.06 -0.10 0.03 0.02 -0.03 0.02 0.13 0.03 -0.05 29 1 -0.22 0.26 0.17 -0.06 0.08 0.06 0.06 -0.02 0.02 30 1 -0.09 0.12 -0.08 -0.03 0.03 -0.02 0.05 -0.11 0.01 31 1 0.00 0.25 0.00 0.00 0.07 0.00 0.02 -0.04 -0.04 32 1 -0.13 0.23 -0.01 0.02 0.07 0.00 0.01 0.00 0.02 33 8 0.03 0.20 0.01 0.01 0.07 0.02 -0.03 0.00 0.03 34 8 -0.13 -0.02 -0.07 -0.01 -0.05 -0.11 0.00 0.00 0.00 35 8 -0.09 -0.08 0.04 -0.03 -0.01 0.02 -0.05 0.01 0.00 36 1 -0.09 -0.05 0.16 -0.02 0.01 0.03 -0.03 0.04 -0.05 37 8 0.19 0.02 0.02 0.05 -0.02 0.00 -0.01 -0.01 0.02 38 1 -0.05 0.05 -0.10 0.02 -0.04 0.00 -0.16 0.06 -0.09 39 6 0.10 -0.10 -0.01 0.02 -0.03 0.00 0.01 0.02 -0.03 40 8 0.08 -0.14 0.06 0.02 -0.04 0.02 -0.02 0.03 0.01 41 8 0.05 -0.21 0.03 0.01 -0.05 0.01 0.00 0.04 0.02 42 6 -0.05 -0.04 0.00 0.03 0.00 0.08 0.00 0.00 0.00 43 6 0.05 0.01 -0.04 -0.11 0.07 0.13 -0.01 0.00 0.01 44 6 0.01 0.00 -0.02 -0.08 0.09 0.08 0.00 0.00 0.01 45 6 -0.02 -0.02 0.01 0.00 0.10 0.00 0.01 0.00 0.00 46 6 -0.06 -0.03 -0.01 0.02 0.05 0.02 0.00 0.00 0.00 47 1 -0.11 -0.02 -0.04 0.08 -0.05 0.08 0.01 0.00 0.01 48 1 -0.01 0.00 -0.05 -0.09 0.04 0.22 0.00 0.00 0.02 49 1 -0.03 -0.03 0.00 0.01 0.11 0.00 0.01 0.00 0.00 50 1 0.00 -0.01 -0.04 0.07 0.14 0.07 0.01 0.01 0.00 51 1 0.07 0.02 -0.02 -0.19 0.02 0.07 -0.01 0.00 0.01 52 8 0.04 0.01 -0.05 -0.02 0.11 0.20 0.00 0.00 0.01 53 8 0.05 0.03 -0.03 -0.07 -0.07 0.07 0.00 -0.01 0.01 54 8 0.07 0.02 0.05 -0.12 -0.07 -0.15 -0.01 -0.01 -0.01 55 1 0.04 0.02 0.15 -0.02 -0.13 -0.41 0.00 -0.01 -0.04 56 8 -0.05 -0.02 0.00 0.17 0.06 -0.01 0.02 0.00 0.00 57 1 -0.07 -0.02 -0.01 0.03 0.02 -0.07 -0.01 0.00 -0.01 58 6 -0.01 -0.01 0.01 0.04 -0.04 -0.02 0.00 0.00 0.00 59 8 -0.01 0.04 0.01 0.05 -0.08 -0.03 0.00 0.00 0.00 60 8 0.01 -0.02 -0.03 0.03 -0.06 -0.02 0.00 0.00 0.00 61 6 -0.01 0.02 0.05 0.03 -0.07 -0.11 0.00 0.00 -0.01 62 1 -0.01 0.03 0.08 0.02 -0.09 -0.16 0.00 -0.01 -0.01 63 1 0.00 0.01 0.06 0.02 -0.07 -0.14 0.00 0.00 -0.01 64 1 0.01 -0.01 0.04 -0.02 0.00 -0.08 0.00 0.00 0.00 65 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 66 6 -0.01 -0.02 -0.01 0.01 0.06 0.00 0.00 0.01 0.00 67 6 -0.01 -0.02 0.01 -0.01 0.06 -0.05 0.00 0.01 -0.01 68 6 -0.02 -0.02 0.03 0.04 0.04 -0.08 0.01 0.01 -0.01 69 6 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 70 1 0.02 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 71 1 -0.01 -0.04 0.01 0.00 0.11 -0.03 0.00 0.01 0.00 72 1 -0.03 -0.03 0.03 0.05 0.11 -0.08 0.01 0.02 -0.01 73 1 0.01 -0.01 -0.05 -0.02 0.01 0.11 0.00 0.00 0.01 74 1 -0.03 0.00 0.00 0.07 0.03 -0.01 0.01 0.00 0.00 75 8 0.00 0.01 -0.04 -0.04 -0.01 0.09 -0.01 0.00 0.01 76 8 0.02 -0.04 0.00 -0.02 0.09 0.00 0.00 0.01 0.00 77 1 0.08 -0.08 0.01 -0.12 0.15 -0.01 -0.01 0.01 0.00 78 8 0.00 0.00 -0.02 0.02 -0.03 0.03 0.00 -0.01 0.00 79 1 0.01 0.02 0.00 -0.22 0.09 -0.09 -0.02 0.01 -0.01 80 8 -0.03 0.02 0.04 0.06 -0.05 -0.10 0.01 0.00 -0.01 81 1 -0.03 0.02 0.04 0.06 -0.03 -0.09 0.01 -0.01 -0.01 82 6 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 83 8 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 84 8 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 85 1 0.09 -0.16 0.01 0.02 -0.05 0.01 0.00 0.05 -0.01 86 6 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 87 1 0.00 0.01 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 88 1 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 89 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 410.9656 433.8248 438.7138 Red. masses -- 6.3466 6.6835 6.0349 Frc consts -- 0.6315 0.7411 0.6844 IR Inten -- 17.8245 0.8631 5.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.07 0.01 0.00 0.09 -0.02 2 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.05 -0.03 -0.05 3 6 0.00 0.00 0.00 -0.04 0.03 0.03 0.05 -0.03 -0.04 4 6 0.01 0.00 0.00 -0.08 0.01 -0.03 0.10 -0.02 0.04 5 6 0.00 0.00 0.00 -0.06 0.01 -0.04 0.09 -0.02 0.04 6 1 0.01 -0.01 -0.01 -0.11 0.05 0.11 0.14 -0.06 -0.14 7 1 0.01 0.00 0.00 -0.11 0.03 -0.03 0.14 -0.03 0.05 8 1 0.01 0.01 0.01 -0.08 -0.03 -0.08 0.11 0.03 0.10 9 1 0.00 0.00 0.00 0.04 0.04 0.03 -0.08 -0.03 -0.03 10 8 0.00 0.00 0.00 0.03 0.00 0.07 -0.03 0.00 -0.09 11 8 0.01 0.01 0.00 0.00 0.01 -0.04 0.00 0.02 0.05 12 8 0.00 -0.01 0.00 0.01 0.03 -0.02 -0.02 -0.03 0.03 13 1 0.00 0.00 0.01 -0.05 0.04 0.06 0.05 -0.04 -0.06 14 8 -0.01 0.00 0.00 0.05 -0.03 0.01 -0.05 0.04 -0.01 15 1 -0.02 -0.01 0.00 0.11 0.07 0.02 -0.14 -0.08 -0.03 16 6 0.00 0.01 0.00 0.03 -0.05 0.00 -0.03 0.06 -0.01 17 8 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.04 18 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 20 1 0.00 0.00 0.00 0.02 0.03 -0.03 -0.03 -0.05 0.05 21 1 0.00 0.00 0.00 -0.01 0.02 -0.04 0.01 -0.02 0.05 22 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.05 0.02 0.04 23 6 0.00 0.00 0.00 0.04 -0.01 -0.04 -0.03 0.00 0.05 24 6 0.02 0.01 -0.01 -0.10 -0.01 -0.05 0.02 -0.01 0.01 25 6 0.01 0.00 0.00 -0.05 -0.06 -0.04 0.02 0.01 0.00 26 6 0.01 -0.01 0.01 -0.09 -0.11 -0.02 0.02 0.05 0.02 27 6 0.01 -0.01 0.00 -0.04 -0.02 -0.06 0.01 0.02 0.08 28 1 0.01 0.00 0.00 0.02 0.04 -0.06 -0.08 0.00 0.04 29 1 0.04 0.01 0.00 -0.02 -0.06 -0.05 0.00 0.00 -0.02 30 1 0.01 -0.01 0.01 -0.14 -0.16 0.00 0.01 0.10 0.01 31 1 0.01 -0.01 0.00 -0.04 0.01 -0.05 0.00 0.01 0.08 32 1 0.03 0.01 0.00 -0.09 -0.02 -0.04 0.00 -0.01 0.00 33 8 0.00 0.01 0.01 -0.06 -0.06 -0.06 0.03 0.00 0.00 34 8 0.02 -0.01 -0.03 -0.11 0.22 -0.02 0.02 -0.04 0.02 35 8 -0.01 0.01 -0.01 0.08 0.04 0.03 0.01 0.00 -0.02 36 1 -0.05 -0.06 -0.06 0.02 -0.05 0.07 -0.03 -0.07 -0.04 37 8 -0.02 0.00 0.00 -0.05 -0.12 0.06 0.00 0.03 -0.02 38 1 0.00 -0.01 0.01 -0.06 -0.09 0.03 0.07 -0.02 0.04 39 6 -0.01 0.00 0.00 0.15 0.02 0.06 -0.05 -0.01 0.01 40 8 0.00 -0.01 0.00 0.01 0.23 0.05 0.00 -0.06 -0.02 41 8 -0.01 0.01 0.00 0.11 -0.16 0.04 -0.03 0.03 -0.02 42 6 0.04 0.02 0.02 0.02 0.04 -0.05 -0.01 0.03 -0.07 43 6 -0.15 -0.01 0.02 -0.02 0.01 0.01 -0.09 0.01 -0.02 44 6 -0.12 0.00 0.00 -0.03 -0.01 0.02 -0.04 0.01 -0.05 45 6 -0.06 0.02 -0.05 -0.02 -0.01 0.00 -0.06 -0.03 -0.04 46 6 0.01 0.02 0.00 -0.06 0.06 -0.07 -0.04 -0.02 -0.02 47 1 0.02 0.02 0.00 0.00 0.06 -0.04 -0.10 0.08 -0.12 48 1 -0.14 -0.03 0.05 -0.04 -0.02 0.02 -0.03 0.01 -0.04 49 1 -0.12 0.00 -0.05 0.00 -0.04 -0.01 -0.10 -0.06 -0.04 50 1 0.02 0.08 0.04 0.02 0.08 -0.13 -0.09 -0.06 -0.01 51 1 -0.16 0.00 0.04 -0.02 0.03 0.04 -0.15 0.01 -0.02 52 8 0.03 0.11 0.05 0.00 0.04 -0.07 0.01 0.11 -0.11 53 8 -0.12 -0.05 -0.11 -0.02 0.02 0.04 -0.10 0.04 0.13 54 8 0.02 -0.04 0.05 -0.02 -0.02 0.02 0.04 0.01 -0.01 55 1 -0.02 -0.06 0.19 -0.03 -0.01 0.03 -0.07 0.14 0.25 56 8 0.13 -0.04 0.00 0.08 -0.08 -0.07 -0.03 -0.05 0.02 57 1 0.05 -0.05 -0.04 0.29 -0.24 0.03 -0.05 -0.01 0.00 58 6 0.06 -0.03 0.02 0.07 -0.04 0.04 0.09 -0.05 0.06 59 8 0.02 -0.01 0.04 0.01 0.02 0.08 0.02 0.02 0.12 60 8 0.05 -0.09 -0.06 0.06 -0.11 -0.07 0.10 -0.15 -0.10 61 6 0.01 0.00 0.02 -0.01 0.04 0.07 -0.01 0.06 0.10 62 1 0.01 0.00 0.00 0.01 0.04 0.06 0.00 0.05 0.09 63 1 0.00 0.00 0.01 -0.01 0.05 0.08 -0.01 0.05 0.09 64 1 -0.01 0.02 0.03 -0.01 0.05 0.08 -0.03 0.08 0.11 65 6 -0.03 0.04 -0.05 -0.01 -0.01 0.00 -0.05 -0.03 -0.02 66 6 0.15 -0.06 0.05 -0.02 0.01 0.00 -0.06 0.02 0.00 67 6 0.13 -0.08 0.10 0.00 0.00 0.00 0.05 -0.02 0.03 68 6 -0.09 -0.08 0.07 0.05 0.00 0.00 0.17 -0.03 0.01 69 6 -0.11 0.05 -0.11 0.01 -0.02 0.01 0.01 -0.07 0.03 70 1 -0.16 -0.04 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.05 71 1 0.19 -0.12 -0.06 -0.02 -0.03 0.03 -0.02 -0.16 0.10 72 1 -0.09 -0.33 0.05 0.04 0.01 0.01 0.13 -0.06 0.04 73 1 -0.01 0.02 -0.18 0.00 -0.01 0.02 -0.03 -0.06 0.04 74 1 0.03 -0.10 0.10 -0.02 0.01 -0.01 -0.06 0.03 0.01 75 8 0.24 -0.01 -0.18 -0.04 0.00 0.02 -0.12 -0.02 0.05 76 8 -0.05 0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.01 0.01 77 1 -0.20 0.19 -0.06 0.01 -0.02 0.01 -0.04 0.00 0.01 78 8 -0.06 0.13 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.01 79 1 0.22 -0.01 0.12 -0.02 0.01 -0.01 0.04 -0.01 0.02 80 8 -0.11 -0.04 0.10 0.03 0.01 -0.05 0.09 0.05 -0.17 81 1 -0.12 0.15 0.13 0.04 0.07 -0.06 0.17 0.19 -0.25 82 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 83 8 0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.02 0.00 84 8 0.00 0.03 0.06 0.00 0.00 0.01 0.01 0.02 0.06 85 1 -0.01 -0.02 0.00 0.11 0.40 0.05 -0.04 -0.11 0.00 86 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 88 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.00 89 1 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.03 67 68 69 A A A Frequencies -- 441.3710 450.7610 454.0955 Red. masses -- 4.9678 6.1243 6.1382 Frc consts -- 0.5702 0.7332 0.7457 IR Inten -- 7.2747 2.2899 14.4513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 -0.04 0.00 0.00 0.00 -0.01 -0.09 0.03 2 6 -0.09 -0.03 -0.06 0.00 0.00 0.00 -0.01 -0.08 -0.02 3 6 0.09 -0.04 -0.04 0.00 0.00 0.00 -0.04 -0.12 -0.05 4 6 0.17 -0.03 0.07 0.00 0.00 0.00 0.00 0.09 -0.03 5 6 0.16 -0.05 0.06 0.00 0.00 0.00 0.05 0.19 -0.03 6 1 0.24 -0.10 -0.20 0.00 0.00 0.00 -0.01 -0.12 -0.09 7 1 0.22 -0.04 0.09 0.00 0.00 0.00 -0.07 0.10 -0.05 8 1 0.19 0.02 0.15 0.00 -0.01 0.00 0.05 0.22 -0.06 9 1 -0.17 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.08 0.11 10 8 -0.04 -0.02 -0.13 0.00 0.00 0.00 0.00 0.09 -0.14 11 8 -0.03 0.07 0.06 -0.01 -0.01 0.00 0.10 0.02 0.06 12 8 -0.04 -0.05 0.04 0.00 0.00 0.00 0.09 -0.18 -0.02 13 1 0.06 -0.02 -0.10 0.01 0.00 -0.01 0.01 -0.29 0.13 14 8 -0.07 0.06 -0.01 0.00 0.00 0.00 -0.10 0.14 0.00 15 1 -0.21 -0.13 -0.05 0.00 0.00 0.00 -0.21 -0.01 0.12 16 6 -0.04 0.09 -0.04 0.00 0.00 0.00 -0.06 -0.07 0.13 17 8 -0.03 -0.03 -0.10 0.00 0.00 0.00 0.10 0.01 0.24 18 8 0.04 -0.03 0.00 0.00 0.00 0.00 -0.13 -0.03 -0.10 19 6 0.00 -0.04 0.05 0.00 0.00 0.00 0.02 0.04 -0.08 20 1 -0.07 -0.12 0.12 0.00 0.00 0.00 0.14 0.23 -0.23 21 1 0.00 -0.05 0.11 0.00 0.00 0.00 0.01 0.06 -0.15 22 1 0.11 0.06 0.08 0.00 0.00 0.00 -0.19 -0.18 -0.16 23 6 -0.06 -0.01 0.08 0.00 0.00 0.00 0.02 0.01 0.01 24 6 -0.03 -0.02 -0.04 0.00 -0.02 0.02 -0.03 0.05 -0.04 25 6 -0.04 -0.01 -0.05 0.00 -0.01 0.01 0.02 0.01 -0.04 26 6 -0.08 0.02 0.02 0.01 0.02 -0.01 0.00 -0.06 0.03 27 6 -0.07 0.03 0.10 0.00 0.01 0.00 0.06 -0.03 0.05 28 1 -0.16 0.00 0.04 -0.01 0.01 0.00 0.04 -0.01 0.02 29 1 -0.08 -0.02 -0.06 -0.02 -0.02 0.00 0.11 0.05 0.01 30 1 -0.16 0.08 0.01 0.03 0.03 -0.01 -0.05 -0.06 0.04 31 1 -0.07 0.06 0.11 0.00 0.00 0.00 0.04 -0.02 0.08 32 1 -0.04 -0.03 -0.04 -0.01 -0.01 0.02 -0.06 0.02 -0.06 33 8 -0.01 -0.04 -0.04 0.01 -0.02 -0.01 0.01 0.07 0.03 34 8 -0.05 0.10 -0.01 0.01 -0.01 0.03 -0.06 0.01 -0.04 35 8 0.09 0.01 0.01 -0.02 0.00 0.01 0.07 0.00 -0.03 36 1 0.06 -0.04 0.10 -0.02 0.00 -0.01 0.04 -0.05 -0.01 37 8 -0.02 -0.06 0.02 0.03 0.02 -0.01 -0.09 -0.02 0.02 38 1 0.09 -0.14 0.12 -0.01 0.02 -0.03 0.14 -0.05 0.14 39 6 0.03 -0.01 0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 40 8 0.03 0.06 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 41 8 0.05 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.01 -0.01 0.02 -0.06 -0.03 -0.02 0.01 43 6 0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 44 6 0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 0.01 0.01 45 6 0.02 0.02 0.02 0.00 -0.04 -0.01 -0.02 0.01 0.01 46 6 0.00 0.04 -0.01 -0.02 -0.03 -0.02 -0.04 0.00 -0.01 47 1 0.05 -0.02 0.04 -0.07 0.05 -0.08 -0.05 -0.02 0.00 48 1 -0.01 -0.01 0.02 0.07 0.03 -0.03 -0.03 0.00 0.01 49 1 0.04 0.02 0.02 -0.01 -0.06 -0.01 -0.01 0.00 0.01 50 1 0.05 0.05 -0.04 -0.06 -0.08 -0.04 -0.01 0.02 -0.02 51 1 0.08 0.01 0.03 -0.10 0.00 -0.03 0.02 0.02 0.01 52 8 -0.01 -0.05 0.03 -0.01 0.06 -0.09 0.00 0.00 0.00 53 8 0.05 -0.01 -0.05 -0.04 0.02 0.15 0.03 0.00 -0.01 54 8 -0.03 -0.01 0.02 0.03 0.03 -0.05 0.01 0.00 0.00 55 1 0.03 -0.08 -0.12 -0.06 0.17 0.11 0.02 -0.03 -0.01 56 8 0.03 0.00 -0.03 -0.06 -0.03 0.01 0.00 0.00 0.00 57 1 0.17 -0.09 0.03 -0.04 0.01 0.02 0.00 -0.02 0.00 58 6 -0.02 0.02 -0.02 0.05 -0.03 0.03 -0.01 -0.01 0.01 59 8 -0.01 -0.01 -0.03 0.01 0.02 0.07 0.01 0.01 0.00 60 8 -0.03 0.04 0.03 0.06 -0.09 -0.05 0.01 -0.01 -0.01 61 6 0.00 -0.01 -0.03 -0.01 0.04 0.07 0.00 0.00 0.00 62 1 0.00 -0.01 -0.02 0.00 0.04 0.06 -0.01 0.00 0.01 63 1 0.00 -0.01 -0.02 -0.01 0.04 0.06 0.00 -0.01 0.00 64 1 0.01 -0.02 -0.03 -0.02 0.05 0.07 0.00 0.00 0.00 65 6 0.03 0.01 0.01 -0.01 0.03 0.06 0.02 0.00 0.01 66 6 0.02 -0.01 0.00 0.13 0.11 -0.06 0.00 0.00 -0.01 67 6 -0.03 0.01 -0.02 -0.05 0.03 -0.14 -0.02 0.01 -0.01 68 6 -0.07 0.02 0.00 -0.15 0.04 0.03 -0.02 0.01 0.00 69 6 0.00 0.03 -0.01 -0.04 0.02 0.14 0.01 0.01 0.01 70 1 0.02 0.01 0.02 0.00 0.05 0.05 0.03 0.01 0.01 71 1 0.00 0.07 -0.04 0.02 0.17 -0.20 -0.01 0.02 -0.01 72 1 -0.05 0.04 -0.02 -0.14 0.22 0.04 -0.02 0.03 0.00 73 1 0.02 0.02 -0.01 0.00 0.02 0.15 0.01 0.00 0.01 74 1 0.02 -0.01 -0.01 0.26 0.11 -0.11 0.01 0.00 -0.01 75 8 0.04 0.01 -0.01 0.09 0.06 0.05 0.00 0.01 0.00 76 8 0.01 0.00 0.00 0.05 0.20 -0.07 0.01 0.00 0.00 77 1 0.04 -0.02 0.00 0.17 0.15 -0.05 0.05 -0.03 0.01 78 8 0.01 -0.02 0.00 0.01 -0.15 -0.02 0.00 -0.01 0.00 79 1 -0.03 0.01 -0.01 0.03 -0.25 -0.04 -0.01 0.00 -0.01 80 8 -0.03 -0.02 0.07 -0.09 -0.14 0.16 -0.01 0.00 0.02 81 1 -0.07 -0.07 0.11 -0.16 -0.18 0.24 -0.02 -0.01 0.03 82 6 0.01 -0.01 0.00 -0.02 -0.08 -0.02 0.01 -0.01 0.00 83 8 -0.01 -0.01 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 84 8 0.00 -0.01 -0.03 0.03 -0.06 -0.16 0.00 0.00 -0.02 85 1 0.04 0.10 0.04 -0.01 -0.02 -0.01 0.00 -0.03 0.01 86 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 87 1 0.01 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 463.7734 482.9752 489.3801 Red. masses -- 6.5811 4.0854 1.9323 Frc consts -- 0.8340 0.5615 0.2727 IR Inten -- 1.2157 9.8653 70.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 2 6 -0.03 -0.01 0.06 -0.02 0.01 0.02 0.00 0.00 0.00 3 6 0.01 -0.08 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 4 6 0.03 0.07 0.01 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.10 0.06 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 6 1 0.04 -0.13 0.04 0.01 -0.03 0.02 0.00 -0.01 0.00 7 1 -0.08 0.12 -0.01 -0.02 0.04 0.02 0.00 0.01 0.00 8 1 0.09 0.06 -0.08 0.02 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.05 0.00 0.17 -0.04 0.02 0.05 -0.01 0.00 0.01 10 8 0.06 0.04 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 11 8 -0.11 -0.01 -0.06 -0.04 0.02 -0.03 -0.01 0.00 -0.01 12 8 0.06 -0.12 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 0.13 -0.13 -0.11 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 -0.05 0.12 0.03 0.00 0.03 0.01 0.00 0.01 0.00 15 1 -0.13 0.02 0.09 -0.01 0.02 0.02 0.00 0.00 0.00 16 6 0.01 -0.08 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.01 0.02 0.06 -0.01 0.00 -0.02 0.00 0.00 0.00 18 8 -0.05 0.02 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.06 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.04 -0.05 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 23 6 -0.07 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.04 -0.12 0.09 0.00 0.04 -0.04 0.01 0.00 0.00 25 6 -0.09 -0.03 0.08 -0.01 0.03 -0.04 0.00 0.00 0.00 26 6 -0.02 0.16 -0.07 -0.07 -0.04 0.00 0.00 0.00 0.00 27 6 -0.14 0.09 -0.06 -0.05 -0.01 -0.02 -0.01 0.00 0.00 28 1 -0.15 0.01 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 29 1 -0.33 -0.13 -0.04 0.00 0.05 -0.01 0.00 0.00 0.00 30 1 0.04 0.19 -0.09 -0.09 -0.08 0.02 0.00 0.00 0.00 31 1 -0.13 0.10 -0.07 -0.03 0.02 -0.03 0.00 0.00 -0.01 32 1 0.12 -0.06 0.13 0.00 0.01 -0.04 0.01 0.00 0.00 33 8 -0.04 -0.20 -0.08 -0.02 0.04 0.01 0.00 0.00 0.00 34 8 0.10 0.03 0.08 0.01 0.03 0.02 0.01 0.00 -0.01 35 8 -0.14 0.01 0.10 0.08 0.00 -0.01 0.00 0.00 0.00 36 1 -0.07 0.14 0.07 0.01 -0.13 0.04 -0.01 -0.01 -0.01 37 8 0.21 0.03 -0.05 -0.05 -0.06 0.03 0.00 0.00 0.00 38 1 -0.07 0.02 -0.16 0.00 -0.07 0.06 0.00 0.00 0.00 39 6 0.01 0.01 0.02 0.03 0.00 0.01 0.00 0.00 0.00 40 8 -0.02 0.06 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 41 8 0.00 -0.03 -0.01 0.02 -0.03 0.01 0.00 0.00 0.00 42 6 0.07 0.05 -0.02 0.05 -0.04 0.09 0.01 0.00 0.01 43 6 -0.02 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.01 44 6 0.03 -0.03 -0.01 0.05 0.05 -0.09 -0.02 -0.01 0.00 45 6 0.05 -0.01 -0.01 0.00 -0.10 -0.04 -0.01 0.01 0.00 46 6 0.07 0.02 0.00 0.11 -0.06 0.04 0.01 0.01 0.00 47 1 0.11 0.04 0.01 0.07 -0.04 0.10 0.02 -0.01 0.02 48 1 0.07 -0.01 -0.01 0.16 0.09 -0.04 -0.03 -0.01 0.00 49 1 0.05 0.00 0.00 -0.09 -0.11 -0.03 -0.02 0.01 0.00 50 1 0.02 -0.02 0.01 0.17 0.01 0.04 0.01 0.02 0.01 51 1 -0.02 -0.03 0.01 -0.07 -0.06 -0.13 0.03 0.01 0.00 52 8 -0.01 -0.02 -0.01 0.09 0.04 0.14 0.01 -0.01 0.02 53 8 -0.04 -0.01 0.01 -0.06 -0.01 0.04 0.00 0.01 -0.04 54 8 -0.03 0.00 0.00 0.11 0.06 -0.10 0.00 -0.01 0.02 55 1 -0.03 0.03 -0.04 -0.15 0.45 0.42 0.00 -0.04 0.03 56 8 0.02 0.01 0.00 -0.14 -0.08 0.01 0.02 0.00 0.00 57 1 0.08 0.01 0.02 -0.13 0.01 0.01 0.01 -0.01 0.00 58 6 0.02 0.03 -0.01 -0.05 0.02 -0.02 -0.01 0.01 -0.01 59 8 -0.02 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.01 60 8 -0.02 0.01 0.02 -0.04 0.07 0.05 -0.01 0.01 0.01 61 6 0.00 0.00 0.00 0.01 -0.03 -0.05 0.00 -0.01 -0.01 62 1 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 63 1 0.00 0.02 0.01 0.01 -0.03 -0.05 0.00 -0.01 -0.01 64 1 0.01 0.01 -0.01 0.01 -0.04 -0.05 0.00 -0.01 -0.01 65 6 -0.04 -0.01 -0.01 -0.08 -0.01 -0.02 0.01 0.01 0.01 66 6 0.01 0.00 0.01 0.03 0.03 0.00 -0.01 0.07 0.02 67 6 0.02 -0.01 0.01 0.05 -0.02 0.01 0.04 -0.06 0.03 68 6 0.02 -0.01 -0.01 0.03 -0.04 0.02 0.02 -0.10 0.04 69 6 -0.03 0.00 -0.01 -0.04 -0.04 0.01 0.00 -0.06 -0.04 70 1 -0.05 -0.02 -0.01 -0.07 -0.02 -0.03 0.01 0.04 0.03 71 1 0.02 -0.02 0.00 0.03 -0.07 0.01 -0.01 -0.18 0.05 72 1 0.02 -0.04 -0.01 0.01 -0.09 0.03 -0.01 -0.20 0.06 73 1 -0.03 0.00 -0.01 -0.05 -0.04 0.00 0.02 -0.10 -0.15 74 1 0.00 -0.01 0.01 0.03 0.04 0.00 0.02 0.14 0.01 75 8 0.00 -0.02 -0.01 -0.03 -0.02 0.00 -0.05 0.04 0.08 76 8 -0.01 0.01 0.00 0.02 0.06 -0.02 -0.02 0.10 -0.02 77 1 -0.12 0.08 -0.02 -0.21 0.21 -0.05 0.81 -0.32 0.07 78 8 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.04 -0.07 79 1 0.02 0.00 0.01 0.09 -0.06 0.03 0.05 0.06 -0.03 80 8 0.01 0.00 -0.02 0.00 -0.01 -0.04 -0.03 0.03 0.01 81 1 0.02 -0.01 -0.03 0.03 -0.02 -0.08 0.00 0.11 -0.01 82 6 -0.01 0.01 0.00 -0.04 0.01 -0.01 0.02 -0.03 0.00 83 8 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 -0.03 0.01 84 8 0.01 0.01 0.02 0.02 0.00 0.02 -0.01 -0.03 -0.05 85 1 0.00 0.09 -0.01 0.03 0.06 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 88 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.02 0.00 0.00 0.03 0.01 0.00 -0.02 73 74 75 A A A Frequencies -- 502.2585 502.4531 516.0029 Red. masses -- 2.1321 5.2924 4.3978 Frc consts -- 0.3169 0.7872 0.6899 IR Inten -- 7.5833 6.8416 5.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.04 0.11 0.02 0.00 -0.02 0.00 2 6 -0.02 0.00 0.01 0.10 -0.02 -0.06 -0.04 -0.01 0.01 3 6 -0.01 -0.01 0.02 0.04 0.06 -0.10 -0.03 -0.02 0.02 4 6 -0.01 0.02 0.02 0.03 -0.11 -0.10 -0.02 0.05 0.05 5 6 0.01 -0.02 0.00 -0.03 0.07 0.01 -0.01 -0.04 0.01 6 1 0.00 -0.02 0.02 0.00 0.11 -0.08 -0.01 -0.03 0.00 7 1 -0.03 0.05 0.03 0.12 -0.23 -0.12 -0.04 0.10 0.07 8 1 0.00 -0.04 -0.02 0.00 0.17 0.08 -0.03 -0.10 -0.02 9 1 -0.04 0.01 0.04 0.16 -0.04 -0.16 -0.05 -0.01 0.02 10 8 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.02 11 8 -0.04 0.01 -0.02 0.16 -0.05 0.10 -0.02 0.01 0.00 12 8 0.02 -0.02 -0.01 -0.07 0.10 0.06 0.03 -0.04 -0.02 13 1 0.02 -0.02 -0.01 -0.05 0.10 0.03 0.03 -0.06 -0.01 14 8 0.00 0.04 0.02 -0.02 -0.16 -0.08 0.01 0.07 0.04 15 1 0.00 0.03 0.03 -0.01 -0.15 -0.11 0.02 0.08 0.05 16 6 0.02 -0.01 -0.02 -0.07 0.05 0.08 0.02 0.00 -0.03 17 8 -0.01 0.00 -0.03 0.05 -0.02 0.11 -0.02 0.00 -0.05 18 8 0.01 0.01 0.01 -0.06 -0.04 -0.05 0.03 0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 20 1 -0.01 -0.02 0.02 0.05 0.08 -0.08 -0.02 -0.04 0.03 21 1 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 0.02 22 1 0.02 0.02 0.01 -0.09 -0.09 -0.05 0.04 0.04 0.02 23 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.03 0.00 -0.01 24 6 0.02 0.00 0.00 -0.03 -0.06 0.02 0.01 -0.02 0.00 25 6 0.02 0.00 0.01 -0.04 -0.05 0.05 0.08 -0.04 0.07 26 6 0.02 0.00 0.01 0.04 0.08 -0.03 0.14 0.02 0.04 27 6 -0.01 0.00 -0.01 0.03 0.02 0.05 0.04 -0.02 0.01 28 1 0.00 0.01 0.00 -0.07 -0.01 -0.05 -0.05 0.03 -0.03 29 1 0.03 0.00 0.00 -0.13 -0.09 -0.01 0.13 -0.04 0.04 30 1 0.03 -0.01 0.01 0.04 0.13 -0.05 0.21 0.05 0.02 31 1 0.01 -0.02 -0.04 -0.07 -0.01 0.18 0.03 -0.16 -0.02 32 1 0.02 0.00 0.00 0.03 -0.04 0.05 0.03 -0.02 0.02 33 8 0.00 0.00 0.00 -0.08 -0.10 -0.03 -0.05 -0.05 -0.02 34 8 0.01 0.01 0.00 -0.03 0.08 -0.03 -0.03 0.05 -0.07 35 8 0.00 0.00 -0.01 -0.08 0.02 0.06 -0.06 0.01 0.00 36 1 -0.02 -0.04 -0.04 -0.05 0.06 0.03 -0.08 -0.03 -0.14 37 8 -0.01 0.00 -0.01 0.09 0.07 -0.03 0.02 0.08 -0.05 38 1 -0.01 0.00 -0.01 0.03 0.07 -0.06 0.01 0.08 -0.06 39 6 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.02 40 8 0.00 0.00 0.00 0.00 0.04 0.01 0.01 0.02 0.00 41 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 -0.03 0.00 42 6 -0.01 -0.01 0.01 0.01 -0.02 0.05 -0.07 -0.06 0.04 43 6 -0.04 0.02 0.01 -0.02 0.02 0.01 -0.03 0.09 0.03 44 6 -0.02 0.03 -0.02 0.01 0.04 -0.02 -0.07 0.10 0.00 45 6 -0.03 -0.02 -0.03 -0.01 -0.05 -0.03 -0.09 -0.06 -0.06 46 6 -0.01 -0.01 -0.02 0.02 0.00 -0.03 -0.05 -0.02 -0.08 47 1 -0.01 0.00 0.02 0.04 -0.02 0.08 -0.03 -0.04 0.09 48 1 0.00 0.03 0.02 0.07 0.05 0.03 -0.04 0.08 0.08 49 1 -0.05 -0.05 -0.03 -0.02 -0.10 -0.03 -0.10 -0.15 -0.07 50 1 0.00 0.01 0.00 0.09 0.06 -0.05 0.00 0.06 -0.07 51 1 -0.06 0.00 -0.01 -0.03 0.00 -0.04 -0.02 0.07 -0.01 52 8 -0.01 0.02 0.03 0.02 0.02 0.09 -0.03 0.03 0.10 53 8 -0.01 -0.02 0.01 0.00 -0.02 -0.01 0.06 -0.01 -0.05 54 8 0.03 0.01 -0.04 0.05 0.02 -0.06 0.09 0.04 -0.02 55 1 -0.10 0.20 0.23 -0.12 0.29 0.28 0.19 -0.24 -0.11 56 8 -0.02 -0.03 0.01 -0.04 -0.06 0.00 -0.05 -0.10 0.01 57 1 -0.01 -0.01 0.01 0.07 -0.07 0.05 0.02 -0.09 0.04 58 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.06 0.03 59 8 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 0.01 60 8 0.01 -0.01 -0.01 0.00 0.02 0.01 0.04 0.00 -0.02 61 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 63 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.02 64 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.02 65 6 0.06 -0.01 0.00 0.01 0.00 -0.01 0.10 0.04 0.02 66 6 -0.01 -0.08 0.01 0.00 -0.02 0.01 -0.06 0.02 0.00 67 6 -0.04 0.05 -0.02 0.00 0.01 0.00 -0.04 -0.01 0.02 68 6 -0.02 0.10 -0.04 0.00 0.01 -0.01 -0.02 -0.05 0.01 69 6 0.03 0.07 0.01 0.01 0.01 0.00 0.07 -0.03 -0.04 70 1 0.03 -0.04 0.00 0.00 -0.01 -0.01 0.13 0.10 0.06 71 1 0.01 0.14 -0.06 0.01 0.02 -0.01 -0.07 -0.03 0.08 72 1 0.00 0.18 -0.06 0.00 0.01 -0.02 -0.03 -0.05 0.02 73 1 0.02 0.10 0.09 0.00 0.01 0.01 0.11 -0.06 -0.10 74 1 0.01 -0.07 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 75 8 0.08 -0.01 -0.03 0.02 -0.01 0.00 -0.04 0.07 0.03 76 8 -0.12 -0.07 0.04 -0.03 -0.01 0.01 0.10 -0.06 -0.01 77 1 0.62 -0.50 0.14 0.19 -0.13 0.04 -0.43 0.24 -0.08 78 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 0.00 79 1 -0.16 0.05 -0.07 -0.04 0.03 -0.02 0.06 0.04 0.05 80 8 0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.03 0.03 81 1 0.00 -0.01 0.02 0.00 0.02 0.00 -0.05 0.10 0.06 82 6 0.02 0.01 0.00 0.00 0.00 0.00 0.08 -0.02 0.01 83 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 84 8 -0.01 0.01 0.01 0.00 0.00 0.01 -0.03 -0.02 -0.05 85 1 0.00 0.00 0.00 0.02 0.06 0.00 0.01 0.03 0.01 86 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.03 88 1 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.03 89 1 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 -0.03 76 77 78 A A A Frequencies -- 521.4229 533.1971 542.6221 Red. masses -- 1.3813 5.1710 3.8228 Frc consts -- 0.2213 0.8662 0.6632 IR Inten -- 111.8684 6.0764 50.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.01 0.00 0.03 0.08 0.03 0.00 -0.03 -0.01 3 6 -0.01 0.00 0.00 0.08 0.01 0.02 -0.02 0.00 -0.01 4 6 -0.01 0.01 0.01 0.06 -0.08 -0.07 -0.01 0.02 0.01 5 6 -0.01 -0.01 0.00 0.07 0.09 -0.05 -0.02 -0.02 0.01 6 1 0.00 0.00 0.00 0.05 -0.01 0.07 -0.01 0.01 -0.03 7 1 -0.01 0.02 0.02 0.02 -0.15 -0.12 0.00 0.03 0.03 8 1 -0.01 -0.03 0.00 0.11 0.22 -0.01 -0.03 -0.06 0.01 9 1 -0.01 -0.01 0.00 0.01 0.09 0.06 0.02 -0.03 -0.04 10 8 0.00 0.00 -0.01 0.04 0.02 0.08 -0.01 -0.01 -0.03 11 8 0.00 0.00 0.00 -0.09 0.02 -0.08 0.03 -0.03 0.04 12 8 0.01 -0.01 0.00 -0.05 0.04 0.03 0.01 0.00 -0.01 13 1 0.01 -0.01 0.00 -0.02 0.12 -0.04 0.01 -0.03 0.00 14 8 0.00 0.02 0.01 -0.03 -0.11 -0.07 0.01 0.02 0.02 15 1 0.01 0.02 0.01 -0.06 -0.15 -0.07 0.02 0.04 0.01 16 6 0.00 0.00 -0.01 -0.01 -0.04 0.03 -0.01 0.02 0.00 17 8 0.00 0.00 -0.01 0.02 0.00 0.07 0.00 0.00 -0.01 18 8 0.01 0.00 0.01 -0.04 0.00 -0.04 0.01 0.00 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.03 0.05 -0.05 0.00 -0.01 0.01 21 1 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 0.00 0.01 22 1 0.01 0.01 0.00 -0.06 -0.06 -0.03 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.01 0.09 0.01 -0.02 -0.07 24 6 0.00 0.00 0.00 0.08 -0.02 0.01 0.00 0.01 0.00 25 6 0.01 -0.01 0.01 -0.06 0.04 -0.05 0.00 0.00 0.02 26 6 0.02 0.00 0.00 -0.13 0.00 -0.02 0.01 0.02 0.01 27 6 0.01 0.00 0.00 -0.06 0.04 -0.04 0.00 0.00 0.02 28 1 0.00 0.00 0.00 0.01 0.06 0.08 0.02 -0.11 -0.05 29 1 0.02 0.00 0.01 -0.12 0.02 -0.07 -0.01 0.00 0.01 30 1 0.02 0.01 0.00 -0.16 -0.04 0.00 0.02 0.03 0.00 31 1 0.01 -0.02 0.00 0.02 0.18 -0.11 -0.04 -0.03 0.06 32 1 0.00 0.00 0.00 0.08 -0.02 0.01 0.03 0.01 0.01 33 8 0.00 0.00 0.00 0.12 0.02 0.01 -0.05 -0.01 0.00 34 8 -0.01 -0.01 -0.01 0.09 -0.01 0.03 0.02 -0.03 -0.03 35 8 -0.01 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 0.01 36 1 0.02 0.05 -0.01 -0.04 -0.16 0.07 -0.14 -0.25 -0.14 37 8 0.00 0.01 -0.01 -0.02 -0.09 0.04 0.01 0.01 -0.01 38 1 0.01 0.01 -0.01 -0.17 -0.08 -0.02 0.05 -0.01 0.02 39 6 0.00 0.00 0.00 -0.07 -0.01 0.04 0.05 0.01 -0.06 40 8 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.02 0.02 41 8 0.00 0.00 0.00 -0.03 0.04 -0.03 0.01 0.00 0.03 42 6 -0.02 0.00 0.00 0.05 0.04 -0.02 0.11 0.02 0.02 43 6 0.01 -0.01 0.00 -0.06 0.02 0.01 0.02 -0.09 -0.06 44 6 -0.01 -0.03 0.02 -0.09 0.03 -0.04 -0.14 -0.06 -0.09 45 6 0.01 0.04 0.02 -0.10 0.00 -0.05 -0.15 0.02 -0.07 46 6 -0.02 0.02 0.00 0.02 0.02 -0.01 0.02 0.04 0.04 47 1 -0.04 0.01 -0.01 0.10 0.01 0.00 0.11 -0.03 -0.02 48 1 -0.05 -0.05 0.03 -0.11 0.01 -0.01 -0.26 -0.09 -0.19 49 1 0.03 0.06 0.02 -0.17 -0.06 -0.04 -0.25 0.05 -0.05 50 1 -0.02 0.03 0.01 -0.03 0.04 0.05 0.03 0.16 0.14 51 1 0.03 0.00 0.01 -0.04 0.01 -0.01 0.06 -0.10 -0.07 52 8 0.00 -0.01 -0.02 -0.04 0.01 0.03 0.14 0.01 0.00 53 8 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.05 0.10 0.09 54 8 -0.04 -0.07 -0.02 0.03 0.00 0.00 -0.02 -0.03 0.09 55 1 -0.41 0.61 0.61 -0.01 -0.04 0.15 0.04 -0.25 0.08 56 8 0.06 0.04 0.00 -0.01 -0.05 0.01 0.09 -0.07 0.00 57 1 0.03 0.01 -0.01 0.22 -0.12 0.11 -0.34 0.06 -0.20 58 6 -0.01 0.00 0.00 0.03 0.02 -0.01 0.02 0.07 -0.04 59 8 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.04 60 8 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 0.04 0.05 61 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 62 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 63 1 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.03 0.02 64 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.04 -0.03 -0.04 65 6 0.03 0.01 -0.01 0.15 0.06 0.02 0.04 0.02 0.03 66 6 -0.02 0.01 0.00 -0.07 -0.01 -0.01 -0.02 -0.01 -0.02 67 6 -0.02 -0.01 0.01 -0.07 0.00 0.01 -0.03 0.00 -0.02 68 6 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.02 0.04 0.05 69 6 0.03 0.00 -0.01 0.08 0.01 -0.03 0.03 0.04 0.07 70 1 0.04 0.03 0.00 0.14 0.12 0.08 0.05 0.04 0.03 71 1 -0.03 -0.01 0.03 -0.09 0.01 0.06 -0.04 0.00 0.00 72 1 -0.01 -0.01 0.01 -0.02 0.04 0.02 0.01 0.13 0.07 73 1 0.04 -0.01 -0.04 0.14 -0.01 -0.08 0.02 0.04 0.05 74 1 -0.01 0.00 0.00 -0.07 -0.04 0.00 0.00 -0.02 -0.03 75 8 -0.02 0.02 0.01 0.00 0.09 0.03 0.01 0.03 0.01 76 8 0.03 -0.02 -0.01 0.07 -0.09 0.00 0.01 -0.03 0.01 77 1 -0.14 0.08 -0.03 -0.20 0.05 -0.03 -0.05 -0.03 0.01 78 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 79 1 0.03 0.01 0.02 0.02 0.04 0.02 0.02 -0.08 0.00 80 8 -0.01 0.01 0.02 -0.02 0.03 0.03 0.00 0.01 -0.01 81 1 -0.01 -0.01 0.01 -0.03 0.01 0.03 0.05 -0.29 -0.12 82 6 0.01 -0.01 -0.01 0.11 -0.03 0.01 0.02 -0.01 0.01 83 8 -0.01 -0.01 0.01 -0.05 -0.03 0.01 0.00 -0.02 0.00 84 8 0.00 -0.01 -0.02 -0.04 -0.02 -0.06 0.00 0.00 -0.03 85 1 0.00 0.00 0.00 -0.06 -0.11 0.02 0.04 0.08 -0.04 86 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 87 1 0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.01 0.00 88 1 0.02 0.01 0.03 0.02 0.01 0.03 0.00 0.00 -0.02 89 1 0.01 -0.01 0.01 0.03 -0.01 -0.04 0.00 0.00 -0.03 79 80 81 A A A Frequencies -- 544.4060 557.6968 568.0798 Red. masses -- 3.9446 2.8224 3.0112 Frc consts -- 0.6888 0.5172 0.5725 IR Inten -- 21.1572 36.6853 53.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.02 0.00 0.01 0.03 -0.02 -0.02 2 6 -0.01 0.08 0.03 0.02 -0.02 -0.01 -0.04 0.05 0.03 3 6 0.06 0.00 0.03 -0.02 -0.01 -0.02 0.03 0.01 0.05 4 6 0.04 -0.05 -0.03 -0.03 0.03 0.00 0.03 -0.04 0.01 5 6 0.07 0.06 -0.04 -0.06 -0.02 0.01 0.09 0.03 -0.03 6 1 0.04 -0.02 0.06 -0.03 -0.01 0.00 0.05 -0.01 0.03 7 1 0.00 -0.09 -0.07 0.00 0.04 0.01 -0.02 -0.04 -0.01 8 1 0.09 0.17 -0.01 -0.07 -0.07 0.01 0.10 0.13 -0.02 9 1 -0.05 0.09 0.08 0.01 -0.02 0.00 -0.05 0.06 0.03 10 8 0.04 0.01 0.06 -0.01 0.00 0.01 0.02 0.00 0.01 11 8 -0.07 0.07 -0.07 0.06 0.03 -0.03 -0.12 -0.02 0.00 12 8 -0.04 0.02 0.02 0.01 -0.02 0.00 -0.01 0.02 0.01 13 1 -0.03 0.08 -0.01 0.01 -0.05 0.01 0.03 0.06 -0.07 14 8 -0.02 -0.07 -0.05 0.01 0.03 0.03 -0.02 -0.04 -0.04 15 1 -0.05 -0.11 -0.05 0.03 0.05 0.03 -0.04 -0.08 -0.03 16 6 0.00 -0.03 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 17 8 0.00 0.00 0.04 -0.01 0.00 -0.02 0.00 0.00 0.02 18 8 -0.02 0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.02 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 21 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 -0.04 -0.03 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 23 6 -0.14 0.04 0.09 0.00 0.05 0.11 0.05 -0.04 -0.07 24 6 -0.02 0.06 -0.02 0.00 -0.04 -0.01 0.05 -0.02 -0.03 25 6 0.11 0.01 0.05 -0.05 -0.04 0.00 0.05 0.00 0.01 26 6 0.13 -0.02 0.05 0.00 -0.03 -0.05 0.05 0.03 0.08 27 6 -0.04 -0.05 -0.03 0.07 -0.01 -0.04 -0.01 0.02 0.04 28 1 -0.19 0.24 0.03 0.00 0.24 0.07 0.04 -0.23 -0.03 29 1 0.21 0.05 0.09 -0.05 -0.05 -0.02 0.10 0.00 -0.01 30 1 0.22 -0.03 0.04 -0.02 -0.05 -0.05 0.08 0.09 0.05 31 1 -0.02 -0.22 -0.09 0.09 0.06 -0.06 0.02 -0.06 -0.01 32 1 -0.05 0.06 -0.02 0.02 -0.03 0.01 0.06 -0.04 -0.02 33 8 -0.05 0.01 -0.04 0.08 -0.01 0.00 -0.02 0.00 0.01 34 8 -0.04 -0.02 -0.03 -0.03 0.03 -0.08 0.01 -0.02 -0.08 35 8 -0.01 -0.01 -0.03 -0.04 0.02 0.03 0.00 0.01 -0.03 36 1 -0.04 -0.08 -0.19 0.03 0.16 0.13 0.04 0.09 0.04 37 8 -0.02 0.05 -0.04 0.03 0.00 0.00 -0.02 0.00 -0.01 38 1 -0.03 0.07 -0.05 0.01 0.05 -0.04 -0.21 0.00 -0.08 39 6 -0.04 -0.01 0.19 -0.11 -0.01 0.13 0.07 0.00 -0.14 40 8 0.09 0.02 -0.01 0.04 -0.05 -0.05 -0.05 0.02 0.03 41 8 0.04 -0.11 -0.07 -0.02 0.01 -0.07 0.00 0.03 0.06 42 6 -0.03 -0.04 0.02 0.03 0.00 0.02 -0.05 -0.03 0.03 43 6 0.03 -0.03 -0.02 0.04 -0.01 -0.02 0.05 0.02 -0.02 44 6 -0.01 -0.03 0.00 -0.06 0.00 -0.01 -0.06 0.01 0.01 45 6 -0.01 0.02 -0.02 -0.07 0.02 0.03 -0.07 0.03 0.04 46 6 -0.02 -0.02 0.01 -0.02 0.05 -0.01 -0.05 0.02 -0.01 47 1 -0.08 -0.02 0.00 0.04 -0.01 0.03 -0.07 0.01 0.05 48 1 -0.05 -0.04 -0.03 -0.13 -0.02 -0.05 -0.14 -0.02 -0.01 49 1 0.01 0.08 -0.01 -0.10 -0.07 0.02 -0.07 -0.05 0.03 50 1 -0.01 0.01 0.02 0.05 0.13 -0.01 -0.02 0.07 0.01 51 1 0.04 -0.02 -0.01 0.07 -0.01 -0.03 0.08 0.02 -0.02 52 8 0.05 0.01 -0.02 0.06 -0.01 0.01 0.03 -0.01 -0.01 53 8 0.00 0.02 0.02 0.02 0.02 0.01 0.05 0.01 -0.01 54 8 -0.02 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.02 0.02 55 1 -0.01 -0.03 0.00 0.01 -0.05 0.07 -0.01 -0.02 0.08 56 8 0.05 0.01 0.00 -0.02 -0.03 0.00 -0.02 0.01 0.01 57 1 -0.45 0.17 -0.23 0.62 -0.30 0.29 0.60 -0.27 0.29 58 6 -0.03 -0.02 0.01 0.00 0.02 -0.01 -0.04 -0.03 0.02 59 8 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.02 0.01 -0.01 60 8 0.00 0.03 0.00 -0.02 0.02 0.01 0.01 0.02 -0.01 61 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 62 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 63 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 64 1 0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 65 6 -0.04 -0.02 0.00 -0.05 -0.03 0.01 -0.05 -0.04 0.01 66 6 0.02 0.00 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 67 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 68 6 0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.01 0.02 69 6 -0.01 0.01 0.03 -0.01 0.00 0.05 -0.01 -0.01 0.05 70 1 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 -0.02 -0.05 -0.05 71 1 0.02 -0.01 -0.02 0.02 0.00 -0.02 0.03 0.00 -0.02 72 1 0.01 0.02 0.02 0.01 0.03 0.03 0.01 0.03 0.03 73 1 -0.04 0.01 0.04 -0.05 0.01 0.06 -0.06 0.00 0.07 74 1 0.02 0.01 -0.01 0.03 0.02 -0.01 0.04 0.03 -0.01 75 8 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 76 8 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 77 1 0.02 0.00 0.01 0.02 0.01 0.00 0.01 0.02 0.00 78 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 79 1 0.00 -0.04 -0.01 0.01 -0.05 0.00 0.00 -0.05 0.00 80 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 81 1 0.02 -0.09 -0.04 0.03 -0.08 -0.05 0.02 -0.03 -0.03 82 6 -0.04 0.01 0.00 -0.05 0.01 0.00 -0.07 0.01 -0.01 83 8 0.01 0.01 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 84 8 0.01 0.01 0.01 0.02 0.01 0.02 0.02 0.01 0.02 85 1 0.00 -0.03 0.12 -0.09 -0.15 0.11 0.05 0.08 -0.11 86 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 87 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 88 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.02 89 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 82 83 84 A A A Frequencies -- 582.2251 598.8693 604.4725 Red. masses -- 2.2224 2.8904 3.1083 Frc consts -- 0.4439 0.6108 0.6692 IR Inten -- 143.0141 33.0330 17.4816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 -0.04 0.01 -0.06 -0.06 0.00 2 6 0.02 -0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 -0.02 0.03 -0.01 -0.04 0.06 -0.01 -0.04 4 6 0.00 0.00 -0.02 0.03 0.01 -0.06 0.06 0.01 -0.08 5 6 -0.02 0.00 0.00 -0.04 0.01 0.00 -0.04 0.02 -0.01 6 1 0.00 0.00 -0.01 0.02 -0.02 -0.02 0.05 -0.03 -0.03 7 1 0.02 -0.01 -0.02 0.07 -0.03 -0.07 0.09 -0.04 -0.10 8 1 -0.02 -0.01 0.01 -0.04 0.00 0.05 -0.02 0.02 0.08 9 1 0.03 -0.02 -0.01 0.05 -0.02 0.01 0.03 -0.01 0.03 10 8 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.04 0.03 0.06 11 8 0.03 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.01 12 8 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 13 1 -0.14 0.02 0.15 -0.15 0.01 0.16 -0.09 0.01 0.09 14 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 15 1 0.00 0.00 0.01 -0.02 -0.02 0.01 -0.04 -0.04 0.00 16 6 0.01 0.00 0.00 0.01 -0.03 -0.03 0.00 -0.05 -0.04 17 8 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 0.07 19 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.04 0.05 -0.02 20 1 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 -0.01 21 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.04 0.04 -0.02 22 1 0.00 0.01 0.00 0.03 0.03 -0.01 0.05 0.05 -0.02 23 6 -0.08 0.00 -0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 24 6 0.03 0.05 -0.02 0.05 -0.01 0.01 0.02 -0.01 0.02 25 6 0.03 0.06 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.00 26 6 0.03 0.01 0.02 -0.04 0.04 0.01 -0.02 0.04 0.02 27 6 -0.07 -0.03 -0.01 -0.04 0.03 -0.01 -0.01 0.03 0.02 28 1 -0.09 0.02 -0.04 -0.01 -0.01 0.01 0.00 -0.03 0.01 29 1 0.06 0.08 0.03 -0.08 0.01 -0.03 -0.06 -0.01 -0.02 30 1 0.04 -0.05 0.04 -0.07 -0.01 0.04 -0.04 0.03 0.03 31 1 -0.12 -0.11 0.03 -0.05 0.06 0.01 -0.01 0.05 0.01 32 1 0.05 0.05 -0.01 0.06 -0.02 0.02 0.03 -0.01 0.02 33 8 -0.08 0.01 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 34 8 0.05 -0.12 -0.02 0.04 0.05 0.05 0.01 0.00 -0.01 35 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 36 1 0.10 0.19 0.12 -0.02 -0.03 0.04 -0.14 -0.30 -0.14 37 8 -0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 38 1 0.53 -0.12 0.31 0.62 -0.22 0.40 0.40 -0.15 0.26 39 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 40 8 0.03 0.04 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 41 8 0.03 -0.06 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 42 6 0.04 0.05 -0.03 -0.11 -0.08 0.06 0.04 0.04 -0.04 43 6 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.04 0.09 0.02 44 6 0.00 0.01 -0.01 -0.01 -0.04 -0.03 -0.05 0.06 0.06 45 6 0.00 0.01 0.07 0.01 0.01 -0.09 -0.07 0.00 0.02 46 6 0.01 -0.01 0.06 0.01 -0.03 -0.05 -0.04 0.04 -0.02 47 1 0.06 -0.02 -0.07 -0.19 0.11 0.15 0.11 -0.06 -0.05 48 1 -0.01 0.01 -0.03 -0.02 -0.05 -0.03 -0.08 0.04 0.10 49 1 -0.05 -0.01 0.08 0.01 -0.02 -0.10 -0.03 0.01 0.02 50 1 -0.03 -0.04 0.06 0.00 0.01 -0.01 -0.06 0.02 -0.01 51 1 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.08 0.09 0.01 52 8 -0.03 -0.01 -0.02 0.06 0.04 0.00 -0.08 -0.05 0.02 53 8 -0.03 -0.01 0.01 -0.02 0.02 0.02 0.13 -0.01 -0.06 54 8 0.01 0.01 -0.01 -0.03 -0.03 0.04 0.03 0.00 -0.01 55 1 0.01 0.00 0.00 0.01 -0.09 -0.05 -0.05 0.09 0.15 56 8 -0.05 0.01 0.01 0.02 0.06 0.01 0.02 -0.08 -0.01 57 1 0.46 -0.21 0.24 0.16 0.09 0.07 -0.45 0.04 -0.22 58 6 0.06 0.06 -0.03 -0.15 -0.14 0.07 0.07 0.06 -0.03 59 8 -0.02 -0.02 0.01 0.05 0.04 -0.02 -0.02 -0.02 0.02 60 8 -0.02 -0.02 0.01 0.05 0.05 -0.03 -0.02 -0.03 0.01 61 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 62 1 0.02 -0.01 -0.02 -0.04 0.01 0.03 0.02 0.00 -0.01 63 1 0.00 0.03 0.02 0.01 -0.07 -0.06 -0.01 0.03 0.03 64 1 0.01 0.01 0.00 -0.03 -0.02 0.01 0.01 0.02 0.00 65 6 0.02 0.02 0.00 0.00 0.01 0.01 -0.03 -0.06 0.00 66 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 68 6 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 69 6 0.00 0.00 -0.02 0.00 0.01 0.02 0.02 -0.04 0.04 70 1 0.00 0.02 0.02 0.00 0.01 0.01 0.04 -0.07 -0.07 71 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.02 -0.02 72 1 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.02 0.02 73 1 0.03 0.00 -0.02 0.00 0.01 0.02 -0.06 -0.02 0.05 74 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 0.04 -0.01 75 8 0.01 0.02 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.02 76 8 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 77 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 79 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 80 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 81 1 -0.01 0.02 0.01 0.01 0.03 -0.02 -0.01 -0.04 0.01 82 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.01 83 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.02 -0.01 84 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.04 85 1 0.02 0.05 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 88 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 89 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 85 86 87 A A A Frequencies -- 609.9863 629.6454 639.5890 Red. masses -- 3.2811 3.0388 1.3375 Frc consts -- 0.7193 0.7098 0.3224 IR Inten -- 33.0700 87.4823 65.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.10 0.02 0.01 -0.06 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 -0.05 0.04 0.01 0.00 0.00 0.00 3 6 -0.09 0.03 0.04 0.01 0.00 0.02 0.00 0.00 0.00 4 6 -0.10 -0.02 0.11 0.02 -0.03 0.02 0.00 0.00 0.00 5 6 0.04 -0.02 0.02 0.04 0.05 0.00 0.00 0.00 0.00 6 1 -0.10 0.05 0.04 0.03 -0.01 0.01 0.00 0.00 0.00 7 1 -0.13 0.05 0.14 -0.01 -0.03 0.01 0.00 0.00 0.00 8 1 0.01 -0.02 -0.14 0.06 0.15 0.01 0.00 -0.01 0.00 9 1 -0.01 -0.01 -0.06 -0.04 0.04 0.02 0.00 0.00 0.00 10 8 0.07 -0.05 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.03 -0.10 -0.02 -0.01 0.01 0.00 0.00 12 8 0.02 0.04 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 13 1 -0.14 0.03 0.16 -0.13 0.06 0.12 0.01 0.00 -0.01 14 8 0.01 -0.02 -0.03 -0.01 -0.03 -0.03 0.00 0.00 0.00 15 1 0.07 0.06 0.00 -0.04 -0.06 -0.02 0.00 0.00 0.00 16 6 0.04 0.08 0.08 0.04 -0.04 -0.01 0.00 0.00 0.00 17 8 -0.03 -0.03 0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.04 -0.15 0.01 0.02 0.00 0.00 0.00 0.00 19 6 -0.10 -0.10 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.07 -0.07 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.10 -0.10 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.09 -0.10 0.04 0.00 0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.08 0.03 0.03 -0.01 0.00 0.00 24 6 0.03 0.00 0.02 -0.09 -0.06 -0.01 0.00 0.00 0.01 25 6 -0.02 0.01 0.00 0.00 -0.09 0.01 0.00 0.01 0.00 26 6 -0.03 0.01 -0.02 0.06 0.01 0.03 0.00 0.00 0.00 27 6 -0.03 0.01 -0.05 0.10 0.04 0.04 -0.01 0.00 0.00 28 1 0.03 0.04 0.00 0.08 -0.03 0.04 -0.01 0.00 -0.01 29 1 -0.06 0.00 -0.01 0.03 -0.10 -0.01 0.01 0.01 0.00 30 1 -0.04 -0.07 0.01 0.00 0.04 0.04 0.01 0.00 0.00 31 1 0.00 0.05 -0.07 0.17 0.02 -0.06 -0.01 -0.01 0.00 32 1 0.05 0.01 0.03 -0.12 -0.06 -0.02 -0.01 0.01 0.00 33 8 0.03 -0.01 0.00 0.05 -0.02 0.02 0.00 0.00 0.00 34 8 0.03 0.01 0.02 -0.14 0.06 -0.05 0.00 -0.01 0.02 35 8 0.00 0.00 0.01 -0.02 0.01 0.03 0.00 0.00 -0.01 36 1 -0.08 -0.14 -0.05 0.08 0.20 0.02 -0.02 -0.03 0.00 37 8 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 38 1 0.62 -0.15 0.35 0.63 -0.15 0.35 -0.05 0.01 -0.03 39 6 -0.02 0.00 0.01 0.00 0.01 -0.06 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 41 8 -0.01 0.01 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.03 -0.06 -0.04 43 6 0.02 0.04 0.01 0.00 -0.06 0.01 0.02 -0.01 0.03 44 6 -0.04 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.00 0.00 45 6 -0.04 0.00 -0.02 0.05 -0.01 0.03 -0.02 0.01 -0.06 46 6 -0.01 0.01 -0.03 -0.02 0.01 0.01 -0.01 -0.03 -0.02 47 1 0.01 0.01 0.03 0.04 -0.09 -0.08 0.04 -0.11 -0.07 48 1 -0.05 0.00 0.04 0.08 0.01 -0.04 -0.03 0.00 -0.02 49 1 -0.02 -0.01 -0.03 0.06 0.01 0.03 -0.02 -0.02 -0.06 50 1 -0.04 0.01 0.00 0.08 0.04 -0.05 -0.03 0.00 0.02 51 1 0.05 0.05 0.01 -0.03 -0.08 -0.01 0.05 -0.01 0.03 52 8 -0.03 -0.02 0.01 0.05 0.01 0.01 0.02 -0.01 0.02 53 8 0.06 0.00 -0.03 -0.07 0.00 0.04 0.02 0.01 0.01 54 8 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 55 1 -0.02 0.01 0.07 0.02 0.03 -0.09 -0.02 0.01 0.02 56 8 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 57 1 -0.15 0.04 -0.08 -0.08 0.00 -0.04 0.08 0.05 0.04 58 6 -0.01 -0.01 0.01 0.05 0.06 -0.04 0.02 0.00 -0.04 59 8 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.01 60 8 0.01 0.00 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.04 61 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 62 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.04 63 1 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 0.04 0.06 64 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 0.01 65 6 -0.01 -0.03 0.01 0.00 0.04 -0.01 -0.01 -0.01 0.00 66 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 67 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 68 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 69 6 0.01 -0.02 0.03 -0.02 0.02 -0.04 0.01 0.01 0.01 70 1 0.02 -0.03 -0.04 -0.05 0.04 0.03 0.01 0.00 -0.01 71 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.03 72 1 0.00 0.02 0.02 0.01 -0.04 -0.03 -0.01 0.01 0.00 73 1 -0.03 -0.01 0.03 0.03 0.02 -0.04 -0.01 0.02 0.03 74 1 0.02 0.02 -0.01 -0.02 -0.03 0.02 0.01 0.00 -0.01 75 8 -0.01 -0.03 -0.01 0.02 0.03 0.01 -0.01 0.00 0.00 76 8 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 77 1 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.03 0.02 0.00 78 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 79 1 0.00 -0.02 0.00 -0.01 0.03 -0.01 -0.08 0.05 -0.04 80 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.06 -0.01 81 1 0.00 -0.01 0.00 0.00 0.14 0.02 -0.06 0.93 0.18 82 6 -0.04 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 83 8 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 84 8 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 85 1 -0.02 -0.02 0.01 0.00 -0.06 -0.05 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 650.9286 655.9272 666.8422 Red. masses -- 5.5726 7.1376 5.3942 Frc consts -- 1.3912 1.8093 1.4133 IR Inten -- 7.4031 16.1186 4.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.17 0.00 -0.01 0.00 0.02 0.08 -0.04 2 6 0.00 0.01 -0.11 -0.01 0.00 0.00 0.06 -0.03 0.01 3 6 -0.02 -0.02 -0.22 0.00 0.00 0.01 0.02 0.00 -0.01 4 6 0.04 0.01 -0.06 0.00 0.00 0.01 -0.01 0.03 -0.07 5 6 -0.10 0.10 0.09 0.01 0.00 0.00 -0.04 -0.07 -0.04 6 1 0.01 0.01 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.04 7 1 0.22 -0.10 -0.04 0.00 0.00 0.01 0.00 0.03 -0.07 8 1 -0.08 0.21 0.09 0.01 0.02 0.00 -0.07 -0.26 -0.03 9 1 0.05 0.01 -0.05 -0.01 0.00 0.00 0.05 -0.03 0.00 10 8 -0.01 0.07 0.04 0.00 0.00 0.00 0.00 -0.04 0.02 11 8 0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 -0.06 -0.03 12 8 -0.02 -0.05 0.06 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.14 -0.27 -0.04 -0.01 0.01 0.00 0.01 0.00 -0.01 14 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 15 1 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.03 0.05 0.03 16 6 0.27 -0.08 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 17 8 -0.10 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 18 8 0.17 0.17 -0.13 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 -0.15 -0.13 0.06 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.15 -0.16 0.09 0.00 0.00 0.00 0.01 0.02 -0.02 21 1 -0.15 -0.14 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 -0.04 -0.05 0.08 0.00 0.00 0.00 -0.04 -0.04 -0.01 23 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 0.23 -0.08 24 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.09 -0.05 25 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.04 -0.06 0.01 26 6 -0.01 0.04 0.05 0.01 0.00 0.00 0.01 0.10 0.17 27 6 0.00 0.02 0.06 0.01 0.00 0.00 0.05 0.18 -0.01 28 1 -0.06 -0.04 -0.01 0.01 0.00 0.00 0.01 0.29 -0.10 29 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.09 -0.05 30 1 0.00 0.11 0.02 0.00 0.00 0.00 -0.01 0.15 0.16 31 1 -0.02 -0.01 0.06 0.02 0.00 0.00 0.05 0.10 -0.02 32 1 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.10 -0.06 33 8 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.02 -0.01 34 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 35 8 0.02 0.00 -0.01 0.00 0.00 0.01 0.04 0.02 0.00 36 1 -0.02 -0.07 -0.01 0.04 0.07 0.03 -0.08 -0.20 -0.09 37 8 0.00 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.11 0.04 38 1 -0.39 0.02 -0.17 0.03 0.00 0.01 -0.23 -0.26 0.07 39 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 0.20 -0.06 40 8 0.01 0.00 0.01 0.00 0.00 0.00 0.16 -0.04 0.08 41 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.14 -0.07 42 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 46 6 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 47 1 -0.01 0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 -0.01 48 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.01 0.00 0.00 49 1 0.00 0.01 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 50 1 0.00 -0.01 0.01 0.04 0.03 0.02 -0.01 -0.02 0.01 51 1 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 -0.06 0.09 0.10 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.01 -0.01 56 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 57 1 0.01 -0.01 0.01 0.02 0.00 0.00 0.04 -0.01 0.02 58 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.19 -0.26 0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.06 -0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.03 0.13 -0.05 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.10 -0.06 -0.13 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 -0.29 -0.05 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.20 -0.20 0.10 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.02 0.33 -0.04 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.10 0.06 -0.13 0.00 0.00 -0.01 73 1 0.00 0.00 0.00 -0.13 -0.29 -0.09 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.03 0.13 -0.04 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.04 -0.18 -0.09 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 0.11 0.09 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.04 0.06 0.04 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 0.00 81 1 0.00 0.03 0.01 -0.14 0.02 0.20 0.00 0.01 0.00 82 6 0.00 0.00 0.00 0.32 0.06 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.08 0.09 -0.05 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.10 0.04 0.09 0.00 0.00 0.00 85 1 0.02 0.00 -0.03 0.00 -0.01 -0.01 -0.05 -0.43 0.06 86 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.06 -0.06 -0.11 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.04 -0.05 -0.07 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 673.2709 686.0708 688.9795 Red. masses -- 2.6706 4.7454 4.2138 Frc consts -- 0.7132 1.3160 1.1785 IR Inten -- 49.0334 21.7026 5.6357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 -0.17 0.09 0.01 0.05 -0.03 2 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.05 0.03 0.07 0.02 -0.01 -0.02 4 6 0.00 0.01 -0.01 -0.04 -0.07 0.21 0.02 0.02 -0.07 5 6 -0.01 -0.01 -0.01 0.08 0.13 0.09 -0.02 -0.04 -0.03 6 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 7 1 0.00 0.00 -0.01 -0.07 -0.01 0.23 0.02 0.00 -0.08 8 1 -0.01 -0.04 0.00 0.14 0.57 0.03 -0.04 -0.19 -0.01 9 1 0.00 0.00 0.00 0.01 -0.02 -0.06 -0.01 0.01 0.02 10 8 0.00 -0.01 0.01 -0.02 0.06 -0.11 0.01 -0.02 0.04 11 8 0.00 0.00 -0.01 0.05 -0.03 0.06 -0.02 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 -0.02 0.01 13 1 0.00 0.00 0.00 0.02 0.08 -0.04 -0.01 -0.03 0.01 14 8 0.00 0.00 0.01 -0.02 -0.07 -0.08 0.01 0.02 0.03 15 1 0.00 0.01 0.00 -0.02 -0.07 -0.05 0.00 0.02 0.02 16 6 0.00 0.01 0.00 0.00 -0.06 -0.05 0.00 0.02 0.02 17 8 0.00 0.00 0.01 -0.02 0.02 -0.11 0.01 0.00 0.04 18 8 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 0.05 0.05 -0.02 -0.02 -0.02 0.01 20 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 22 1 -0.01 -0.01 0.00 0.12 0.10 -0.01 -0.04 -0.03 0.00 23 6 0.01 -0.02 0.01 0.00 0.09 -0.07 0.00 -0.02 0.02 24 6 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 25 6 -0.01 0.00 0.01 -0.02 -0.04 -0.01 0.01 0.01 0.00 26 6 -0.01 0.01 0.00 -0.02 -0.06 -0.06 0.01 0.01 0.02 27 6 -0.01 0.00 0.00 0.04 0.01 -0.03 -0.01 0.00 0.01 28 1 0.01 -0.01 0.01 0.04 0.15 -0.07 -0.01 -0.05 0.02 29 1 -0.04 -0.01 0.01 -0.01 -0.05 -0.01 0.02 0.01 0.00 30 1 -0.01 0.01 0.00 -0.05 -0.09 -0.04 0.01 0.03 0.01 31 1 0.00 0.03 -0.01 -0.02 0.01 0.05 0.01 -0.01 -0.01 32 1 0.07 -0.01 0.00 0.02 0.03 0.01 -0.04 -0.01 0.00 33 8 0.01 -0.01 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 34 8 0.01 0.01 -0.07 0.06 -0.03 0.04 -0.03 0.01 0.01 35 8 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 36 1 -0.02 -0.04 -0.04 0.06 0.14 0.05 0.03 0.06 0.02 37 8 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 38 1 0.01 -0.01 0.01 0.03 0.06 -0.02 0.00 -0.01 0.01 39 6 0.00 -0.02 0.01 -0.01 0.10 -0.02 0.00 -0.02 0.00 40 8 -0.01 0.00 -0.01 0.09 0.00 0.04 -0.02 0.00 -0.01 41 8 0.01 0.01 0.00 -0.07 -0.07 -0.03 0.02 0.02 0.01 42 6 -0.02 0.08 0.09 0.00 0.04 0.02 0.00 -0.02 -0.02 43 6 0.00 -0.01 -0.07 -0.02 0.04 -0.02 -0.01 0.02 0.00 44 6 0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.01 45 6 0.00 0.02 0.19 -0.01 -0.01 -0.04 0.02 -0.01 -0.04 46 6 0.04 0.10 0.09 0.04 0.01 0.01 -0.02 -0.03 -0.02 47 1 -0.09 0.23 0.15 0.03 0.08 0.07 0.04 -0.10 -0.05 48 1 -0.05 -0.01 -0.08 0.00 -0.02 0.01 0.04 0.00 0.06 49 1 -0.06 0.12 0.22 -0.03 -0.02 -0.04 0.05 -0.03 -0.05 50 1 0.10 0.07 0.02 -0.01 -0.01 0.04 -0.02 -0.03 -0.02 51 1 -0.06 -0.01 -0.06 -0.01 0.05 0.00 0.01 0.02 0.00 52 8 -0.03 -0.02 -0.08 -0.05 -0.01 0.01 -0.01 0.00 0.04 53 8 -0.02 -0.01 0.02 0.04 -0.01 -0.05 0.03 -0.03 -0.07 54 8 0.02 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 55 1 0.03 -0.03 0.01 -0.02 -0.01 0.07 -0.06 0.10 0.08 56 8 0.00 -0.09 -0.02 0.01 -0.01 0.01 0.00 0.03 0.00 57 1 -0.34 -0.17 -0.17 0.00 0.04 0.00 0.06 0.05 0.03 58 6 -0.09 -0.04 0.06 -0.02 -0.01 0.02 0.04 0.03 -0.02 59 8 0.05 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 60 8 0.00 0.02 -0.06 0.00 0.00 -0.02 -0.01 -0.01 0.02 61 6 0.02 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 62 1 0.00 -0.04 -0.07 0.00 -0.01 -0.02 0.00 0.01 0.01 63 1 0.02 -0.07 -0.10 0.01 -0.02 -0.03 -0.01 0.02 0.03 64 1 -0.04 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 65 6 -0.01 0.01 0.04 -0.01 -0.02 0.10 -0.04 -0.03 0.27 66 6 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.06 67 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.08 -0.04 0.01 68 6 0.00 0.01 0.00 0.03 0.02 0.04 0.05 0.03 0.06 69 6 -0.03 0.01 0.01 -0.03 0.02 0.05 -0.14 0.06 0.07 70 1 -0.03 0.04 0.09 -0.02 0.02 0.15 -0.18 0.06 0.51 71 1 0.02 0.00 -0.02 0.01 -0.05 0.01 0.05 -0.14 0.02 72 1 0.01 -0.01 -0.01 0.02 0.00 0.05 0.05 -0.09 0.05 73 1 -0.04 0.03 0.05 -0.11 0.04 0.08 -0.28 0.10 0.14 74 1 -0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.02 0.04 -0.06 75 8 0.00 0.03 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.06 76 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 -0.03 -0.01 0.00 -0.04 -0.01 0.01 -0.08 -0.02 0.02 78 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 79 1 -0.06 0.03 -0.03 -0.02 -0.03 -0.01 -0.01 -0.07 -0.02 80 8 0.01 -0.04 -0.01 0.01 -0.02 -0.02 0.04 -0.02 -0.05 81 1 -0.02 0.66 0.10 0.03 0.09 -0.03 0.09 -0.14 -0.13 82 6 0.03 0.00 0.02 0.03 0.01 0.04 0.17 0.04 0.14 83 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 -0.06 -0.04 84 8 -0.01 0.01 -0.02 -0.01 0.03 -0.02 -0.05 0.09 -0.08 85 1 0.00 0.02 -0.01 -0.05 -0.19 0.09 0.02 0.05 -0.03 86 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 -0.02 -0.15 87 1 0.00 0.02 0.00 0.01 0.02 -0.01 0.02 0.07 -0.01 88 1 0.01 0.00 -0.03 0.01 0.00 -0.07 0.04 0.02 -0.19 89 1 0.01 0.00 -0.04 0.01 0.00 -0.08 0.03 0.01 -0.25 94 95 96 A A A Frequencies -- 709.6883 733.1556 746.4450 Red. masses -- 1.5146 2.6811 3.4152 Frc consts -- 0.4495 0.8491 1.1211 IR Inten -- 101.1150 24.3262 51.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.02 0.02 0.01 -0.03 0.04 2 6 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.08 -0.02 -0.03 3 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 0.02 0.01 -0.05 -0.02 0.00 0.03 -0.05 -0.01 0.06 5 6 0.00 -0.02 -0.02 0.00 0.01 0.02 -0.02 0.02 0.03 6 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.04 0.00 0.05 7 1 0.02 -0.01 -0.06 0.00 0.00 0.03 -0.03 0.02 0.09 8 1 -0.01 -0.10 0.01 0.00 0.07 0.00 -0.01 0.15 -0.03 9 1 -0.03 0.01 0.02 0.04 -0.02 -0.02 0.11 -0.02 -0.07 10 8 0.00 -0.01 0.03 0.00 0.00 -0.02 0.02 -0.01 -0.04 11 8 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.05 -0.06 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 14 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 0.03 0.00 16 6 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 0.00 17 8 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 18 8 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.02 0.01 19 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.01 22 1 -0.03 -0.02 0.00 0.02 0.01 0.00 0.04 0.04 0.00 23 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.03 -0.03 24 6 -0.04 0.01 0.00 0.06 0.00 0.01 -0.02 -0.02 -0.03 25 6 0.00 -0.03 -0.02 0.02 0.03 0.00 0.02 0.12 0.00 26 6 0.00 -0.03 -0.02 -0.03 0.03 0.02 0.01 0.17 0.18 27 6 0.00 0.00 0.02 -0.04 0.02 -0.02 0.03 0.06 -0.03 28 1 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.06 0.07 -0.05 29 1 0.02 -0.03 0.00 -0.03 0.01 -0.01 -0.04 0.11 0.00 30 1 -0.03 -0.02 -0.02 -0.02 0.00 0.02 0.06 0.19 0.17 31 1 0.01 -0.01 0.02 -0.05 0.06 0.00 0.06 0.06 -0.07 32 1 -0.04 0.01 0.00 0.12 -0.02 0.02 -0.06 -0.09 -0.05 33 8 0.00 0.02 0.00 0.01 -0.02 0.00 -0.03 -0.07 -0.02 34 8 0.01 -0.01 0.03 0.06 0.04 -0.02 -0.05 0.00 -0.01 35 8 -0.01 -0.02 0.00 0.01 -0.03 -0.02 0.03 -0.03 -0.04 36 1 0.42 0.77 0.27 0.34 0.58 0.19 0.18 0.26 0.17 37 8 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.03 -0.05 0.01 38 1 0.02 0.03 -0.01 -0.08 -0.04 0.00 -0.21 -0.24 0.07 39 6 0.01 0.02 -0.03 -0.01 0.01 0.01 -0.03 -0.10 0.10 40 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.09 41 8 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.07 0.05 0.02 42 6 0.01 0.03 0.02 0.01 -0.10 -0.08 -0.02 0.01 0.03 43 6 -0.02 0.03 -0.02 0.04 -0.03 0.03 -0.01 0.00 -0.01 44 6 -0.03 -0.02 -0.04 -0.07 0.12 0.11 0.03 -0.05 -0.05 45 6 -0.01 -0.02 -0.06 -0.04 0.04 0.11 0.02 -0.02 -0.05 46 6 0.03 0.01 0.01 -0.05 -0.03 -0.05 -0.02 0.01 0.02 47 1 0.03 0.05 0.06 -0.02 -0.11 -0.10 -0.03 -0.03 -0.01 48 1 -0.01 -0.02 -0.02 -0.19 0.08 0.07 0.07 -0.03 -0.04 49 1 -0.03 -0.03 -0.07 0.08 0.04 0.09 -0.01 -0.01 -0.04 50 1 0.00 0.02 0.03 -0.04 -0.01 -0.05 0.00 0.02 0.02 51 1 -0.02 0.04 -0.01 0.04 -0.08 -0.04 -0.01 0.02 0.01 52 8 -0.03 0.00 0.01 0.08 -0.02 -0.03 -0.02 0.01 0.02 53 8 0.03 0.01 -0.03 -0.03 -0.01 0.04 0.01 0.00 -0.02 54 8 0.00 -0.01 0.02 0.03 0.01 -0.05 -0.01 0.00 0.02 55 1 0.00 -0.06 0.05 0.01 0.03 0.01 0.00 -0.02 0.00 56 8 0.02 -0.04 0.01 0.01 -0.04 0.00 0.01 -0.01 0.00 57 1 -0.18 0.07 -0.08 -0.35 -0.07 -0.16 -0.06 0.06 -0.03 58 6 -0.01 0.01 0.01 -0.01 -0.08 -0.03 0.03 0.06 0.00 59 8 0.01 -0.01 0.01 -0.04 0.04 -0.04 0.01 -0.02 0.02 60 8 0.00 0.00 -0.02 0.03 0.02 0.06 -0.02 -0.01 -0.02 61 6 0.00 -0.01 -0.01 -0.02 0.04 0.04 0.01 -0.01 -0.01 62 1 0.00 -0.01 -0.02 -0.02 0.06 0.11 0.01 -0.03 -0.05 63 1 0.00 -0.01 -0.03 -0.02 0.04 0.10 0.00 -0.01 -0.03 64 1 -0.01 0.01 0.00 0.05 -0.07 -0.01 -0.02 0.03 0.01 65 6 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 66 6 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.02 67 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 68 6 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.01 0.02 69 6 0.03 0.00 0.03 -0.04 0.00 -0.03 0.02 0.01 0.01 70 1 0.07 -0.01 -0.06 -0.08 0.02 0.05 0.03 -0.01 -0.02 71 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.05 0.04 0.00 -0.05 -0.06 0.00 0.02 0.04 73 1 0.00 0.00 0.02 0.01 -0.01 -0.03 0.00 0.01 0.01 74 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.01 0.01 -0.03 75 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 76 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 77 1 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 78 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 80 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 81 1 0.00 0.07 0.00 0.00 -0.15 -0.01 0.00 0.05 -0.01 82 6 -0.04 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 -0.01 83 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 84 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 85 1 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.32 0.05 0.50 86 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 88 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 89 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 97 98 99 A A A Frequencies -- 759.2047 761.0347 764.1165 Red. masses -- 3.7334 1.4003 4.9408 Frc consts -- 1.2679 0.4779 1.6997 IR Inten -- 88.4198 48.6933 24.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 0.04 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 0.00 -0.01 5 6 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 0.00 -0.01 8 1 0.00 -0.04 0.01 -0.01 0.08 -0.02 0.00 -0.02 0.01 9 1 -0.03 0.00 0.02 0.05 0.01 -0.03 -0.01 0.00 0.01 10 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 11 8 -0.01 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 23 6 0.01 -0.01 -0.03 -0.02 0.01 0.04 0.00 0.00 -0.01 24 6 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.00 -0.01 -0.01 0.01 0.03 0.04 0.00 -0.01 -0.01 27 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 28 1 0.02 -0.02 -0.02 -0.04 0.03 0.03 0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 30 1 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.01 -0.01 -0.01 31 1 0.00 -0.01 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 32 1 -0.01 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.01 0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.03 0.05 0.03 -0.02 -0.03 -0.02 37 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 1 0.02 0.01 0.00 -0.04 -0.05 0.01 0.01 0.02 -0.01 39 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.01 -0.01 40 8 0.01 0.01 -0.03 -0.03 -0.02 0.03 0.01 0.01 0.00 41 8 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 43 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.02 44 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 45 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 46 6 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 47 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 48 1 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 49 1 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 0.01 0.02 50 1 -0.02 0.03 0.02 0.02 -0.01 0.00 -0.01 -0.01 -0.01 51 1 0.03 0.02 -0.02 -0.01 0.02 -0.01 -0.02 -0.03 0.04 52 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 53 8 0.01 0.03 0.04 0.01 0.01 0.00 -0.01 -0.04 -0.04 54 8 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 55 1 -0.02 0.02 0.02 0.00 -0.01 0.01 0.02 -0.01 -0.03 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 -0.02 -0.01 58 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 59 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 63 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.12 0.01 -0.01 0.02 0.01 -0.10 -0.09 66 6 -0.06 0.02 0.25 -0.02 0.01 0.06 -0.03 0.04 0.21 67 6 -0.14 -0.01 0.04 -0.04 0.00 0.01 -0.13 -0.07 0.07 68 6 -0.07 -0.06 -0.15 -0.01 0.00 -0.02 0.06 0.13 0.12 69 6 -0.03 -0.11 0.02 0.00 -0.01 0.01 0.00 0.19 0.01 70 1 0.04 -0.02 0.07 0.02 -0.02 0.00 -0.11 -0.16 -0.01 71 1 -0.10 0.06 0.00 -0.04 0.00 0.00 -0.17 -0.24 0.03 72 1 0.01 0.03 -0.22 0.01 0.03 -0.03 0.06 0.17 0.13 73 1 -0.04 -0.11 0.02 -0.02 -0.01 0.02 -0.12 0.28 0.19 74 1 -0.16 -0.02 0.30 -0.04 0.00 0.07 -0.10 0.10 0.24 75 8 0.11 0.03 -0.07 0.02 0.00 -0.02 -0.02 -0.11 -0.04 76 8 0.03 0.00 -0.03 0.01 0.01 -0.01 0.05 0.10 -0.04 77 1 0.15 0.25 -0.10 0.04 0.07 -0.03 0.16 0.33 -0.11 78 8 0.02 -0.02 -0.08 0.01 -0.02 -0.03 0.01 -0.16 -0.16 79 1 0.16 0.19 0.09 0.04 0.04 0.02 0.17 0.06 0.03 80 8 0.08 0.04 -0.05 0.02 0.01 -0.01 -0.01 0.00 -0.01 81 1 0.00 0.02 0.06 0.01 0.02 0.00 0.07 0.08 -0.11 82 6 -0.14 0.03 0.05 -0.03 0.00 0.01 0.21 -0.02 -0.06 83 8 0.03 -0.06 0.00 0.01 0.00 0.00 -0.04 0.11 -0.02 84 8 0.04 0.06 -0.03 0.01 0.01 0.00 -0.05 -0.06 0.06 85 1 -0.30 -0.08 0.50 0.49 0.13 -0.81 -0.10 -0.03 0.16 86 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 0.02 87 1 -0.02 0.06 0.05 0.00 0.01 0.00 0.04 -0.09 -0.12 88 1 0.01 0.01 -0.14 0.00 0.00 -0.02 -0.01 -0.01 0.16 89 1 -0.01 0.03 -0.08 0.00 0.00 -0.01 0.02 -0.05 0.07 100 101 102 A A A Frequencies -- 775.1269 783.2980 793.4417 Red. masses -- 6.7921 4.5496 5.8853 Frc consts -- 2.4044 1.6446 2.1830 IR Inten -- 6.0052 8.8429 8.8491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.34 0.01 0.08 -0.04 0.06 -0.02 0.01 0.00 2 6 0.03 -0.03 0.10 0.08 0.22 -0.10 0.01 -0.08 0.02 3 6 0.06 0.00 0.09 -0.12 -0.01 -0.20 0.02 0.00 0.04 4 6 0.02 0.03 -0.16 -0.03 -0.01 0.03 0.00 0.00 0.01 5 6 0.00 -0.06 -0.08 0.00 -0.04 0.05 -0.01 0.02 0.00 6 1 -0.03 0.00 0.20 -0.15 -0.05 -0.16 0.02 0.02 0.03 7 1 -0.05 0.03 -0.20 0.13 -0.01 0.09 -0.02 0.00 0.00 8 1 0.11 0.55 -0.07 0.05 0.36 -0.10 -0.03 -0.08 0.03 9 1 -0.02 -0.02 0.13 0.18 0.22 -0.12 -0.01 -0.08 0.03 10 8 -0.07 0.06 -0.06 0.17 -0.04 0.10 -0.03 0.01 -0.05 11 8 0.00 0.01 0.01 -0.05 -0.01 -0.02 0.06 0.02 -0.02 12 8 0.00 0.02 -0.02 -0.02 -0.10 0.06 0.00 0.03 -0.01 13 1 -0.02 0.14 -0.05 0.03 -0.42 0.15 0.00 0.10 -0.04 14 8 0.01 0.01 0.04 0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 0.03 0.05 0.02 0.02 0.05 0.00 0.00 -0.01 0.00 16 6 -0.11 0.48 0.11 -0.14 0.12 0.04 0.03 -0.04 -0.01 17 8 0.04 -0.06 0.00 0.00 -0.03 -0.07 0.00 0.01 0.01 18 8 0.16 -0.06 -0.03 -0.07 -0.08 0.01 0.01 0.02 0.00 19 6 -0.08 -0.09 0.03 0.05 0.05 -0.03 0.00 0.00 0.00 20 1 -0.09 -0.13 0.05 0.01 0.00 0.02 0.00 0.00 0.00 21 1 -0.08 -0.09 0.06 0.06 0.04 0.01 -0.01 0.00 0.00 22 1 0.00 -0.02 0.04 0.09 0.09 -0.01 -0.01 -0.01 0.00 23 6 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.05 -0.03 0.05 24 6 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.00 0.22 25 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.05 0.11 0.02 26 6 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 27 6 -0.01 0.00 -0.02 -0.04 -0.03 0.03 -0.12 -0.02 -0.04 28 1 0.01 0.00 0.00 -0.06 -0.13 0.06 -0.04 -0.12 0.08 29 1 0.02 0.00 0.01 0.01 -0.03 -0.02 0.05 0.08 -0.05 30 1 0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.07 -0.10 0.01 31 1 -0.02 0.01 0.00 -0.04 -0.07 0.01 -0.16 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.02 0.05 0.03 0.01 0.23 33 8 0.01 0.00 0.00 0.04 0.02 0.00 0.11 -0.07 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.11 36 1 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.11 0.12 0.02 37 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.01 38 1 0.01 0.01 0.00 0.09 0.04 0.01 -0.08 0.03 -0.04 39 6 0.00 0.00 0.00 0.04 0.05 -0.09 0.02 0.09 -0.09 40 8 0.00 0.00 0.00 0.03 0.02 0.02 0.05 0.03 0.06 41 8 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.07 -0.02 -0.01 42 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.11 0.04 0.08 43 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.13 -0.09 0.06 44 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.05 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.07 46 6 -0.01 0.00 0.00 -0.02 0.03 -0.02 -0.20 0.14 -0.08 47 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.10 -0.01 0.05 48 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.10 -0.02 -0.11 49 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.13 -0.10 50 1 0.00 0.01 0.00 -0.03 0.03 -0.01 -0.25 0.14 -0.04 51 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.15 -0.06 0.11 52 8 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.00 0.06 53 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.07 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 55 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 0.11 -0.11 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.01 57 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 -0.01 58 6 0.00 0.01 0.00 0.00 0.02 0.00 0.03 0.17 0.03 59 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.06 -0.06 0.08 60 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.09 -0.01 -0.09 61 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 62 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.09 -0.16 63 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.05 -0.14 64 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.09 0.14 0.05 65 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.04 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 67 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 69 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.04 70 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.13 0.04 0.04 71 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 0.03 -0.06 72 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.08 -0.06 73 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.01 -0.03 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.06 0.05 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 85 1 -0.01 0.00 0.02 -0.16 -0.10 0.27 0.08 -0.11 -0.16 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 814.2037 826.4005 837.2181 Red. masses -- 4.7041 5.6033 4.4946 Frc consts -- 1.8374 2.2546 1.8562 IR Inten -- 11.2002 16.5213 24.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 2 6 -0.02 0.04 -0.01 0.03 -0.02 -0.01 0.09 -0.02 -0.03 3 6 -0.01 0.00 0.00 0.03 0.00 0.03 0.07 0.00 0.07 4 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 5 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.06 0.03 0.00 6 1 0.00 -0.01 -0.01 0.02 -0.01 0.05 0.04 -0.04 0.12 7 1 -0.01 0.00 -0.01 -0.03 0.01 0.01 -0.06 0.03 0.04 8 1 0.02 0.02 -0.01 -0.03 -0.02 -0.01 -0.08 -0.02 -0.02 9 1 -0.01 0.04 -0.01 0.02 -0.02 -0.03 0.07 -0.02 -0.11 10 8 0.00 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.06 11 8 -0.04 -0.02 0.02 0.02 0.01 -0.04 0.04 0.03 -0.09 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 13 1 0.00 -0.03 0.01 -0.01 0.06 -0.02 -0.02 0.12 -0.04 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 0.04 0.01 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 0.03 -0.08 -0.02 -0.04 0.07 -0.08 -0.04 0.14 24 6 -0.12 0.02 0.03 -0.17 0.02 0.22 0.00 -0.04 -0.09 25 6 -0.03 -0.01 -0.03 0.00 0.14 0.00 0.00 0.01 -0.01 26 6 0.02 0.02 0.03 0.04 0.02 0.05 0.02 0.02 0.04 27 6 0.11 0.01 0.03 -0.02 -0.04 0.00 -0.07 -0.05 0.02 28 1 0.03 0.14 -0.11 -0.01 -0.13 0.09 -0.10 -0.22 0.17 29 1 0.00 -0.01 -0.03 0.04 0.13 -0.04 -0.02 0.03 0.04 30 1 -0.05 0.08 0.02 0.08 0.01 0.05 0.06 0.03 0.03 31 1 0.12 -0.03 0.01 -0.01 -0.10 -0.03 -0.05 -0.12 -0.03 32 1 -0.19 0.08 0.00 -0.20 0.02 0.22 -0.05 -0.13 -0.12 33 8 -0.07 0.02 -0.02 0.08 -0.11 -0.01 0.07 0.00 0.02 34 8 0.01 -0.11 0.08 -0.10 -0.07 -0.01 -0.06 0.02 -0.01 35 8 0.01 0.00 -0.02 0.04 -0.04 -0.12 -0.01 0.01 0.04 36 1 -0.02 -0.04 0.04 -0.03 -0.14 0.01 -0.01 0.01 0.04 37 8 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 38 1 0.02 -0.04 0.03 -0.05 -0.03 0.01 -0.04 -0.02 0.00 39 6 -0.03 -0.05 0.09 0.01 0.07 -0.08 0.06 0.04 -0.13 40 8 -0.03 -0.02 -0.03 0.04 0.02 0.03 0.02 0.02 0.03 41 8 0.05 0.01 -0.01 -0.06 -0.01 -0.01 -0.04 -0.01 0.02 42 6 0.14 0.13 -0.03 0.17 0.08 -0.02 0.03 -0.03 0.02 43 6 0.09 0.00 0.10 -0.07 0.00 0.00 -0.03 0.13 -0.08 44 6 -0.01 0.03 0.06 0.02 0.01 0.02 -0.01 -0.01 -0.04 45 6 -0.07 0.00 -0.12 0.03 -0.01 0.02 0.00 -0.01 -0.02 46 6 0.01 0.11 -0.05 0.06 0.10 -0.03 0.08 -0.03 0.06 47 1 0.19 0.32 0.17 0.22 0.23 0.14 0.01 -0.03 0.00 48 1 0.01 0.04 0.07 0.08 0.02 0.08 0.03 -0.03 0.05 49 1 -0.01 -0.13 -0.15 0.05 -0.04 0.01 -0.07 0.04 0.00 50 1 -0.15 0.13 0.10 0.09 0.12 -0.03 0.16 0.04 0.06 51 1 0.13 0.03 0.16 -0.09 0.00 0.00 -0.07 0.11 -0.12 52 8 0.00 -0.05 -0.04 -0.02 0.00 -0.02 -0.05 0.00 -0.03 53 8 0.06 -0.02 0.08 -0.04 0.00 -0.06 0.05 -0.01 0.04 54 8 0.01 0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.04 0.05 55 1 -0.02 0.11 -0.03 0.00 0.02 -0.01 -0.02 -0.06 0.07 56 8 -0.01 -0.06 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 57 1 0.12 0.05 0.06 0.12 -0.05 0.05 0.01 0.04 0.00 58 6 -0.11 -0.10 0.06 -0.06 -0.19 0.01 0.03 -0.04 -0.02 59 8 0.01 0.03 -0.02 -0.07 0.08 -0.10 -0.05 0.03 -0.04 60 8 0.03 0.03 -0.01 0.10 0.01 0.08 0.04 -0.02 0.05 61 6 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 62 1 -0.01 0.00 0.01 0.00 0.07 0.14 0.00 0.03 0.07 63 1 0.01 -0.03 -0.02 0.00 0.02 0.11 0.00 0.02 0.07 64 1 0.00 -0.03 -0.02 0.12 -0.19 -0.10 0.07 -0.09 -0.05 65 6 -0.10 0.07 -0.05 0.07 -0.06 0.05 -0.05 0.08 -0.06 66 6 0.05 -0.05 0.09 -0.04 0.05 -0.09 0.05 -0.07 0.15 67 6 0.11 -0.01 -0.01 -0.09 0.00 0.02 0.15 0.02 -0.04 68 6 -0.04 -0.01 -0.07 0.04 0.00 0.05 -0.04 0.03 -0.05 69 6 -0.02 0.02 -0.04 0.01 0.00 0.00 -0.01 -0.04 0.05 70 1 -0.17 0.10 0.05 0.08 -0.10 -0.01 0.01 0.17 -0.03 71 1 0.19 0.07 -0.16 -0.17 -0.07 0.16 0.28 0.12 -0.26 72 1 -0.04 -0.08 -0.09 0.03 0.02 0.05 -0.05 0.04 -0.03 73 1 0.10 0.02 0.00 -0.07 0.01 -0.02 0.04 -0.03 0.10 74 1 -0.06 -0.04 0.13 0.06 0.04 -0.12 -0.11 -0.06 0.21 75 8 -0.08 0.01 -0.01 0.07 -0.02 0.01 -0.10 0.06 -0.02 76 8 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 77 1 0.04 0.06 -0.03 -0.04 -0.06 0.02 0.05 0.10 -0.04 78 8 -0.01 0.00 -0.03 0.00 0.00 0.02 -0.01 -0.01 -0.04 79 1 -0.01 -0.06 -0.05 0.01 0.07 0.05 -0.01 -0.13 -0.08 80 8 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 81 1 -0.06 -0.06 0.09 0.04 0.02 -0.06 -0.05 -0.08 0.07 82 6 0.11 0.00 0.00 -0.08 0.00 0.00 0.09 -0.01 -0.02 83 8 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 84 8 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.01 85 1 0.10 0.10 -0.15 -0.04 -0.08 0.08 -0.11 -0.06 0.20 86 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 0.03 87 1 0.01 0.01 0.03 0.00 -0.01 -0.03 0.01 -0.01 0.01 88 1 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.05 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 106 107 108 A A A Frequencies -- 844.7162 846.2452 852.9025 Red. masses -- 3.2364 2.0007 4.3883 Frc consts -- 1.3606 0.8442 1.8808 IR Inten -- 6.8808 14.8372 5.2346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.01 0.06 -0.06 -0.02 -0.02 0.00 2 6 0.10 0.07 -0.06 -0.03 0.02 0.02 0.05 0.08 -0.05 3 6 0.10 0.00 0.09 -0.01 0.00 -0.01 0.05 0.00 0.05 4 6 -0.04 -0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 0.02 5 6 -0.10 -0.09 -0.02 -0.02 -0.16 -0.01 -0.02 0.05 -0.02 6 1 0.07 -0.08 0.17 -0.01 0.00 -0.02 0.04 -0.06 0.09 7 1 -0.05 0.06 0.07 0.06 0.02 0.02 -0.08 0.02 0.01 8 1 0.00 0.66 -0.14 0.15 0.89 -0.12 -0.07 -0.23 0.01 9 1 0.10 0.05 -0.21 -0.02 0.02 0.04 0.04 0.07 -0.17 10 8 -0.04 -0.01 -0.07 -0.01 0.02 0.01 -0.02 -0.02 -0.03 11 8 0.02 0.01 -0.06 -0.01 -0.01 0.04 -0.01 0.00 -0.01 12 8 -0.01 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.05 0.01 13 1 -0.04 0.13 -0.04 0.00 -0.03 0.01 -0.03 0.05 -0.01 14 8 0.01 0.02 0.02 0.01 0.03 0.03 0.00 0.00 -0.01 15 1 0.06 0.09 0.01 0.02 0.05 0.00 0.00 0.00 0.00 16 6 0.04 -0.06 -0.03 0.03 -0.07 -0.03 0.00 0.01 0.00 17 8 0.01 0.01 0.04 0.01 0.01 0.04 0.00 0.00 0.00 18 8 0.01 0.02 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 20 1 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.00 21 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 22 1 -0.05 -0.05 0.00 -0.05 -0.05 -0.01 0.00 0.00 0.00 23 6 -0.07 0.00 0.06 0.04 -0.01 -0.04 -0.01 0.00 0.00 24 6 0.02 -0.03 -0.10 -0.01 0.02 0.07 -0.04 0.01 0.04 25 6 -0.02 -0.07 -0.02 0.00 0.04 0.01 -0.03 -0.01 -0.01 26 6 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.01 27 6 -0.01 -0.03 0.04 0.02 0.00 -0.02 0.03 -0.02 0.03 28 1 -0.11 -0.09 0.06 0.07 0.06 -0.05 -0.03 -0.01 -0.01 29 1 -0.06 -0.07 -0.01 0.01 0.04 -0.01 -0.04 -0.02 -0.04 30 1 -0.03 0.08 0.01 0.00 -0.04 -0.01 -0.04 0.05 0.00 31 1 -0.01 -0.11 0.01 0.01 0.04 0.02 0.04 -0.07 0.02 32 1 -0.05 -0.04 -0.13 0.04 0.03 0.09 -0.05 0.05 0.04 33 8 0.01 0.08 0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 34 8 0.01 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.01 0.03 35 8 -0.01 0.02 0.05 0.01 -0.01 -0.04 0.01 0.00 -0.02 36 1 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.03 0.01 37 8 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 38 1 0.00 -0.04 0.02 0.02 0.02 0.00 0.02 -0.03 0.03 39 6 0.04 -0.01 -0.05 -0.03 0.01 0.04 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 42 6 0.02 0.04 -0.03 -0.02 -0.03 0.02 0.03 0.01 0.02 43 6 0.03 -0.08 0.09 -0.02 0.04 -0.06 0.00 0.07 -0.10 44 6 0.00 0.01 0.03 0.00 0.00 -0.01 -0.07 0.12 0.11 45 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.03 -0.02 -0.02 46 6 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.03 -0.06 -0.08 47 1 0.02 0.07 0.00 -0.02 -0.05 0.00 0.08 0.04 0.09 48 1 -0.02 0.02 -0.04 0.01 -0.01 0.02 -0.09 0.07 0.22 49 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.19 -0.09 -0.05 50 1 -0.09 -0.01 0.02 0.05 0.00 -0.02 0.01 -0.11 -0.11 51 1 0.08 -0.04 0.15 -0.04 0.02 -0.10 -0.02 -0.05 -0.32 52 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.08 -0.07 -0.03 53 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 54 8 0.01 0.03 -0.04 -0.01 -0.02 0.02 -0.01 -0.05 0.03 55 1 0.01 0.05 -0.04 0.00 -0.03 0.02 -0.02 -0.05 0.06 56 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.00 57 1 -0.02 0.01 0.00 0.00 -0.01 0.00 0.04 0.05 0.02 58 6 -0.04 0.00 0.02 0.03 0.01 -0.01 -0.03 0.08 0.01 59 8 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.06 -0.04 0.06 60 8 -0.02 0.02 -0.03 0.00 -0.01 0.01 -0.07 0.03 -0.06 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 62 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.10 63 1 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 -0.03 -0.10 64 1 -0.04 0.05 0.03 0.02 -0.02 -0.01 -0.10 0.14 0.08 65 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 -0.02 0.02 0.03 66 6 -0.02 0.03 -0.06 0.01 -0.01 0.03 -0.02 0.01 -0.04 67 6 -0.06 -0.01 0.02 0.03 0.00 -0.01 -0.04 -0.01 0.01 68 6 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 69 6 0.02 0.04 -0.05 -0.02 -0.02 0.03 -0.13 -0.06 0.07 70 1 -0.04 -0.09 0.02 0.02 0.05 -0.01 -0.04 0.06 0.08 71 1 -0.11 -0.05 0.10 0.05 0.03 -0.05 -0.07 -0.03 0.08 72 1 0.01 -0.03 0.00 0.00 0.02 0.00 0.03 -0.06 -0.06 73 1 0.04 0.03 -0.07 -0.03 -0.02 0.04 -0.21 -0.03 0.13 74 1 0.05 0.03 -0.08 -0.03 -0.02 0.04 0.01 -0.03 -0.05 75 8 0.03 -0.04 0.00 -0.01 0.03 0.00 0.09 0.10 0.02 76 8 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 77 1 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.03 -0.07 0.02 78 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 79 1 0.00 0.05 0.03 0.00 -0.03 -0.02 0.00 0.06 0.03 80 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 81 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.04 0.08 -0.03 82 6 -0.04 0.02 0.02 0.02 -0.01 -0.02 0.03 -0.09 -0.07 83 8 0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 0.18 -0.03 84 8 0.01 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.15 0.03 85 1 -0.04 0.01 0.09 0.03 -0.01 -0.06 0.00 0.00 -0.01 86 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 87 1 -0.01 0.03 0.04 0.01 -0.02 -0.03 0.04 -0.16 -0.28 88 1 0.01 0.01 -0.05 0.00 0.00 0.03 -0.03 -0.04 0.18 89 1 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.07 0.11 109 110 111 A A A Frequencies -- 858.6271 861.6101 865.1949 Red. masses -- 4.1727 4.3129 4.0707 Frc consts -- 1.8125 1.8864 1.7953 IR Inten -- 17.0305 20.0446 29.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.01 2 6 0.05 0.23 -0.10 0.04 0.11 -0.05 -0.08 -0.03 0.02 3 6 0.08 0.01 0.09 0.04 0.01 0.05 -0.04 0.00 -0.03 4 6 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.00 -0.02 5 6 -0.01 0.06 -0.05 -0.01 0.03 -0.02 0.05 -0.02 -0.01 6 1 0.07 -0.14 0.16 0.03 -0.07 0.08 -0.02 0.04 -0.08 7 1 -0.16 0.05 0.00 -0.07 0.02 0.01 0.00 0.00 -0.03 8 1 -0.08 -0.39 0.02 -0.04 -0.17 0.01 0.06 0.04 0.00 9 1 0.05 0.21 -0.38 0.04 0.10 -0.20 -0.07 -0.02 0.11 10 8 -0.06 -0.04 -0.02 -0.03 -0.02 -0.02 0.01 0.02 0.06 11 8 -0.03 -0.03 0.06 -0.02 -0.02 0.03 0.00 0.01 0.01 12 8 -0.02 -0.12 0.03 -0.01 -0.06 0.02 0.01 0.03 -0.01 13 1 -0.05 0.03 0.00 -0.03 0.01 0.00 0.03 -0.05 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 8 0.01 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 23 6 0.06 -0.05 -0.08 0.01 0.01 -0.05 0.07 -0.08 -0.03 24 6 0.00 0.03 0.08 0.07 0.01 0.01 0.03 -0.06 -0.21 25 6 -0.07 0.10 -0.02 0.00 -0.04 0.00 -0.10 0.22 -0.06 26 6 -0.02 0.00 -0.02 -0.03 -0.01 -0.03 0.03 0.02 0.06 27 6 0.10 -0.10 0.03 0.02 0.00 0.01 0.04 -0.20 0.00 28 1 0.10 0.05 -0.09 0.01 0.05 -0.06 0.21 -0.02 0.01 29 1 -0.13 0.08 -0.05 -0.03 -0.06 -0.03 -0.20 0.27 0.08 30 1 -0.06 0.02 -0.02 -0.07 0.01 -0.03 0.13 0.00 0.05 31 1 0.07 -0.14 0.07 -0.01 0.02 0.05 0.01 -0.38 -0.01 32 1 0.11 0.05 0.13 0.12 0.06 0.03 -0.03 -0.32 -0.27 33 8 -0.02 -0.07 -0.01 -0.02 0.03 0.00 0.04 -0.08 0.04 34 8 0.03 0.03 -0.02 0.06 0.01 -0.02 -0.01 0.02 0.03 35 8 0.02 -0.02 -0.04 0.00 0.00 0.00 -0.03 0.00 0.09 36 1 -0.01 -0.04 0.10 0.02 0.04 -0.01 -0.06 -0.02 0.30 37 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 38 1 0.08 -0.01 0.04 0.04 0.00 0.02 -0.02 0.02 -0.02 39 6 -0.06 0.04 0.06 -0.02 -0.01 0.04 -0.05 0.07 0.00 40 8 0.05 0.03 0.02 0.00 0.00 -0.01 0.08 0.05 0.05 41 8 -0.04 0.00 -0.04 0.01 0.00 -0.01 -0.08 0.00 -0.05 42 6 -0.04 -0.03 0.00 -0.08 -0.04 0.03 0.00 0.01 -0.02 43 6 -0.02 -0.01 -0.03 0.05 0.00 0.05 0.03 -0.02 0.06 44 6 -0.02 0.00 -0.02 0.12 -0.13 -0.09 0.00 0.00 0.01 45 6 0.02 0.00 0.06 -0.03 0.02 -0.02 -0.03 0.01 -0.04 46 6 0.02 -0.05 -0.01 -0.11 0.13 0.08 0.01 0.00 0.03 47 1 -0.04 -0.07 -0.03 -0.14 -0.10 -0.06 -0.02 0.00 -0.04 48 1 -0.06 -0.01 -0.05 0.18 -0.08 -0.14 0.00 0.01 -0.01 49 1 0.00 0.04 0.06 -0.14 0.03 0.00 -0.06 0.02 -0.04 50 1 0.06 -0.09 -0.08 -0.12 0.24 0.19 0.00 0.04 0.07 51 1 -0.04 -0.03 -0.06 0.04 0.10 0.23 0.06 0.02 0.13 52 8 0.00 0.01 0.02 -0.07 0.06 0.03 -0.01 -0.01 -0.02 53 8 -0.02 0.01 -0.02 0.03 0.00 0.01 0.02 0.00 0.01 54 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.02 55 1 0.01 -0.06 0.03 0.01 0.12 -0.10 0.00 0.05 -0.03 56 8 0.00 0.02 -0.01 0.00 -0.05 0.01 0.01 -0.02 0.00 57 1 -0.05 -0.03 -0.03 -0.04 -0.03 -0.01 -0.08 0.05 -0.04 58 6 0.02 0.03 -0.01 0.08 -0.06 -0.02 -0.02 0.00 0.01 59 8 0.01 -0.02 0.02 -0.10 0.06 -0.08 0.02 -0.01 0.01 60 8 -0.01 0.00 -0.01 0.08 -0.05 0.08 -0.01 0.01 -0.01 61 6 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 62 1 0.00 0.00 -0.01 0.01 0.05 0.12 0.00 -0.01 -0.02 63 1 0.00 0.00 -0.01 0.00 0.04 0.12 0.00 -0.01 -0.02 64 1 -0.02 0.03 0.02 0.14 -0.19 -0.12 -0.02 0.03 0.02 65 6 0.02 0.00 -0.04 -0.01 0.00 0.07 -0.01 0.00 0.04 66 6 0.02 -0.02 0.04 -0.02 0.01 -0.03 -0.01 0.01 -0.03 67 6 0.02 0.02 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.01 68 6 0.01 0.03 0.03 -0.02 -0.03 -0.05 -0.01 -0.02 -0.02 69 6 0.06 0.00 -0.01 -0.06 0.01 0.01 -0.02 0.02 -0.01 70 1 0.06 -0.01 -0.10 -0.04 0.04 0.14 -0.05 -0.01 0.07 71 1 0.06 0.04 -0.08 -0.01 -0.04 0.05 -0.03 -0.03 0.05 72 1 -0.01 0.09 0.06 0.00 -0.12 -0.08 0.00 -0.07 -0.04 73 1 0.09 -0.01 -0.04 -0.09 0.02 0.05 -0.01 0.02 0.00 74 1 -0.01 0.01 0.05 -0.01 0.00 -0.03 0.01 0.01 -0.03 75 8 -0.05 -0.04 -0.01 0.03 0.05 0.01 0.02 0.01 0.01 76 8 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 77 1 0.02 0.05 -0.01 -0.02 -0.04 0.01 -0.01 -0.03 0.01 78 8 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 79 1 0.00 -0.05 -0.03 0.00 0.03 0.01 0.00 0.03 0.02 80 8 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.01 0.01 0.00 81 1 -0.01 0.01 0.00 -0.01 -0.07 0.02 -0.01 -0.03 0.02 82 6 0.00 0.05 0.03 -0.02 -0.07 -0.04 -0.01 -0.03 -0.01 83 8 0.00 -0.11 0.01 0.00 0.15 -0.02 0.00 0.06 -0.01 84 8 0.00 0.09 -0.02 0.00 -0.11 0.02 0.00 -0.04 0.01 85 1 0.06 -0.05 -0.08 0.03 0.03 -0.03 0.07 -0.07 -0.08 86 6 0.00 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 -0.02 87 1 -0.02 0.10 0.19 0.03 -0.13 -0.25 0.01 -0.05 -0.10 88 1 0.01 0.03 -0.09 -0.02 -0.04 0.11 -0.01 -0.02 0.04 89 1 0.00 0.05 -0.06 0.00 -0.06 0.07 0.00 -0.02 0.02 112 113 114 A A A Frequencies -- 872.2610 891.8398 895.9072 Red. masses -- 4.4565 3.4890 3.5153 Frc consts -- 1.9977 1.6350 1.6624 IR Inten -- 19.7588 6.9001 35.2600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.02 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.03 -0.04 0.03 0.03 -0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 0.06 -0.06 9 1 0.00 0.00 0.00 -0.02 -0.06 0.09 -0.02 -0.08 0.12 10 8 0.00 0.00 0.00 0.02 0.02 0.02 0.03 0.02 0.02 11 8 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.08 12 8 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 13 1 0.00 0.00 0.00 0.01 0.03 -0.02 0.01 0.05 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.03 0.01 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 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 0.01 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 23 6 0.00 0.00 0.02 -0.02 -0.01 -0.09 -0.02 -0.04 -0.04 24 6 -0.02 0.02 0.04 0.03 -0.04 0.05 -0.01 0.01 0.10 25 6 0.01 0.00 0.01 -0.09 -0.10 -0.05 -0.10 -0.09 -0.04 26 6 0.00 -0.01 -0.01 0.01 0.08 0.07 0.01 0.07 0.06 27 6 0.01 0.02 0.00 0.00 -0.12 0.04 0.04 -0.09 0.07 28 1 -0.02 -0.01 0.01 0.03 0.01 -0.08 -0.02 -0.06 -0.03 29 1 0.03 0.00 0.00 -0.28 -0.21 -0.20 -0.24 -0.19 -0.19 30 1 0.00 -0.01 0.00 -0.09 0.23 0.03 -0.12 0.24 0.02 31 1 0.02 0.05 -0.01 -0.06 -0.42 0.03 0.05 -0.31 0.00 32 1 0.00 0.03 0.05 0.01 0.05 0.04 0.06 0.14 0.14 33 8 0.00 -0.02 -0.01 0.03 0.13 0.02 0.00 0.07 0.00 34 8 -0.02 0.00 -0.02 0.03 -0.01 0.03 0.01 0.01 -0.01 35 8 0.01 -0.01 -0.02 0.02 0.01 -0.01 0.03 0.00 -0.05 36 1 0.01 -0.01 -0.03 -0.01 -0.04 0.05 0.03 0.01 0.04 37 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.02 -0.01 38 1 0.00 0.00 0.00 -0.05 -0.07 0.02 -0.04 -0.06 0.02 39 6 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.01 0.00 0.02 40 8 0.00 0.00 0.00 0.02 0.02 0.01 0.03 0.03 0.01 41 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 42 6 0.02 0.05 -0.09 -0.04 -0.02 0.08 0.00 0.04 -0.08 43 6 -0.03 -0.14 0.08 -0.08 -0.01 -0.06 0.09 0.00 -0.01 44 6 -0.04 -0.02 -0.04 0.04 0.05 0.08 -0.02 -0.08 -0.13 45 6 0.00 0.02 0.08 0.06 -0.01 -0.01 -0.02 0.03 0.11 46 6 0.04 -0.08 -0.04 -0.08 0.10 -0.04 0.03 -0.07 -0.06 47 1 0.07 0.05 -0.04 -0.05 -0.01 0.07 0.09 0.01 -0.02 48 1 -0.15 -0.01 -0.19 0.13 0.06 0.19 -0.19 -0.10 -0.30 49 1 -0.04 0.07 0.10 0.20 -0.10 -0.05 -0.13 0.11 0.13 50 1 0.04 -0.21 -0.16 -0.13 0.14 0.04 0.02 -0.25 -0.21 51 1 0.04 -0.09 0.16 -0.12 -0.10 -0.20 0.10 0.05 0.08 52 8 0.00 0.02 0.05 0.07 -0.02 -0.03 -0.07 0.05 0.13 53 8 -0.05 0.05 -0.05 -0.07 0.01 -0.04 0.04 0.00 0.02 54 8 0.02 0.05 -0.05 0.00 -0.02 0.01 0.00 0.02 0.00 55 1 0.02 -0.03 0.01 0.01 0.01 -0.06 -0.01 -0.05 0.09 56 8 0.00 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.04 -0.01 57 1 -0.02 -0.06 -0.01 0.00 0.02 0.01 -0.07 -0.08 -0.05 58 6 -0.06 -0.02 0.01 0.05 0.03 0.00 -0.02 -0.04 -0.02 59 8 0.06 -0.03 0.04 -0.05 0.03 -0.02 0.03 -0.01 0.01 60 8 -0.02 0.02 -0.04 0.01 -0.02 0.02 0.01 0.00 0.00 61 6 -0.01 0.02 0.03 0.01 -0.03 -0.03 -0.01 0.02 0.03 62 1 -0.02 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.02 0.02 63 1 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 0.02 0.01 64 1 -0.07 0.10 0.07 0.06 -0.08 -0.07 -0.02 0.03 0.04 65 6 0.15 -0.04 0.17 0.10 -0.03 0.02 -0.09 0.04 -0.03 66 6 -0.01 -0.02 0.09 -0.01 -0.01 0.04 0.02 0.00 -0.01 67 6 0.20 0.00 -0.02 0.07 0.02 -0.01 -0.05 0.00 0.00 68 6 -0.04 0.02 -0.06 0.01 0.04 0.02 -0.01 -0.02 0.01 69 6 0.07 0.06 0.00 0.02 0.01 0.01 -0.02 -0.04 0.03 70 1 0.31 0.10 0.15 0.22 0.01 -0.05 -0.15 0.02 0.01 71 1 0.29 0.04 -0.20 0.10 0.02 -0.09 -0.06 0.02 0.03 72 1 -0.08 -0.08 -0.03 -0.01 0.05 0.05 0.02 0.02 -0.01 73 1 -0.01 0.08 0.01 -0.06 0.03 0.03 0.01 -0.07 -0.02 74 1 -0.18 0.03 0.15 -0.08 0.02 0.06 0.06 -0.03 -0.03 75 8 -0.13 0.02 -0.02 -0.05 0.01 -0.01 0.04 0.01 0.00 76 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 77 1 0.01 0.10 -0.03 0.01 0.05 -0.01 0.00 -0.03 0.00 78 8 -0.01 -0.01 -0.04 0.00 -0.02 -0.02 0.00 0.01 0.02 79 1 -0.04 -0.17 -0.12 -0.02 -0.08 -0.06 0.02 0.04 0.04 80 8 -0.01 -0.02 0.03 -0.02 -0.02 0.02 0.02 0.01 -0.02 81 1 -0.08 -0.09 0.11 -0.01 0.04 0.00 0.02 -0.02 -0.03 82 6 -0.15 -0.06 -0.01 -0.06 0.01 0.00 0.06 0.00 -0.01 83 8 0.02 0.13 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 84 8 0.03 -0.08 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 85 1 -0.02 -0.01 0.02 0.05 0.02 -0.05 0.01 0.00 0.01 86 6 0.01 -0.01 -0.09 0.00 0.00 0.00 0.00 0.01 0.01 87 1 0.01 -0.11 -0.23 -0.01 0.02 0.03 0.00 -0.01 -0.01 88 1 -0.01 -0.04 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 89 1 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 115 116 117 A A A Frequencies -- 912.6606 922.4762 935.8086 Red. masses -- 3.7711 3.8676 2.6252 Frc consts -- 1.8507 1.9391 1.3545 IR Inten -- 61.9238 6.1873 7.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.09 -0.01 -0.05 -0.05 -0.02 0.00 0.00 0.00 3 6 0.06 -0.02 0.00 0.07 -0.02 -0.01 0.01 0.00 0.00 4 6 -0.02 0.01 0.03 -0.02 0.00 0.05 0.00 0.00 0.00 5 6 -0.07 0.01 -0.01 -0.08 0.01 -0.03 -0.01 0.00 0.00 6 1 0.12 0.01 -0.08 0.17 0.00 -0.12 0.01 0.00 -0.01 7 1 0.01 0.00 0.05 0.02 0.00 0.06 0.01 0.00 0.01 8 1 -0.08 0.06 -0.12 -0.10 0.04 -0.15 -0.01 0.00 -0.01 9 1 -0.03 -0.08 0.13 -0.04 -0.04 0.10 0.00 0.00 0.01 10 8 0.06 0.02 0.02 0.06 0.01 0.02 0.01 0.00 0.00 11 8 -0.02 0.02 -0.09 -0.02 0.01 -0.05 0.00 0.00 0.00 12 8 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 -0.01 0.11 -0.03 -0.02 0.10 -0.03 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.05 0.01 0.03 0.04 0.00 0.00 0.00 0.00 16 6 -0.02 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.07 0.06 -0.02 -0.03 0.10 0.00 0.00 -0.01 24 6 -0.01 0.10 0.07 0.00 0.04 -0.10 0.00 0.00 0.01 25 6 -0.06 -0.02 -0.01 -0.01 0.10 -0.02 0.00 -0.01 0.00 26 6 -0.02 -0.01 -0.03 -0.01 -0.06 -0.06 0.00 0.00 0.00 27 6 0.15 0.01 0.11 0.16 0.05 0.09 -0.01 0.00 0.00 28 1 -0.16 -0.19 0.04 -0.20 -0.12 0.05 0.01 0.00 0.00 29 1 -0.04 -0.03 -0.05 0.09 0.20 0.14 0.00 -0.01 -0.01 30 1 -0.16 0.12 -0.05 -0.06 -0.05 -0.05 0.00 0.01 0.00 31 1 0.31 0.10 -0.06 0.33 0.25 -0.07 -0.01 0.00 0.00 32 1 0.17 0.24 0.17 -0.02 0.00 -0.12 0.01 0.01 0.01 33 8 -0.08 -0.05 -0.05 -0.11 -0.07 -0.05 0.00 0.00 0.00 34 8 0.05 0.04 -0.05 0.08 -0.04 0.07 0.00 0.00 -0.01 35 8 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 36 1 0.01 0.00 0.04 -0.05 -0.05 0.06 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 1 0.02 0.01 0.00 0.05 0.07 -0.02 0.00 0.00 0.00 39 6 -0.01 0.02 -0.02 0.02 0.01 -0.04 0.00 0.00 0.01 40 8 0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 41 8 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 42 6 -0.04 -0.11 0.04 -0.04 0.07 0.00 0.00 -0.02 0.00 43 6 -0.04 0.04 0.08 0.03 -0.06 -0.07 -0.04 -0.03 0.04 44 6 -0.01 0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.03 45 6 -0.03 0.00 -0.08 0.04 0.01 0.05 0.01 0.00 -0.02 46 6 0.08 -0.02 0.14 -0.12 0.05 -0.10 0.00 0.02 0.04 47 1 -0.17 -0.14 -0.11 0.03 0.09 0.09 -0.03 -0.04 -0.05 48 1 0.08 0.04 0.13 -0.03 -0.01 -0.06 0.06 0.02 0.05 49 1 -0.14 0.03 -0.06 0.18 -0.06 0.02 0.00 0.00 -0.02 50 1 0.21 0.20 0.23 -0.31 -0.14 -0.11 0.03 0.08 0.07 51 1 -0.02 0.08 0.15 0.02 -0.10 -0.15 -0.01 -0.01 0.08 52 8 0.00 -0.02 -0.13 0.02 0.01 0.10 0.01 -0.01 -0.03 53 8 0.03 -0.02 0.04 -0.04 0.02 -0.05 -0.02 0.02 -0.07 54 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.02 55 1 0.00 0.03 -0.03 0.00 0.01 -0.02 0.01 0.03 -0.03 56 8 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 57 1 0.05 0.04 0.03 -0.05 -0.03 -0.02 0.02 0.01 0.01 58 6 0.01 0.04 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 59 8 0.02 -0.02 0.01 -0.04 0.03 -0.02 0.01 -0.01 0.00 60 8 -0.03 0.01 -0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 61 6 0.00 0.01 0.01 0.01 -0.02 -0.03 0.00 0.01 0.01 62 1 -0.01 -0.01 -0.03 0.01 0.00 0.03 0.00 0.00 -0.01 63 1 0.00 0.00 -0.02 0.01 0.00 0.03 0.00 0.00 -0.01 64 1 -0.03 0.05 0.03 0.06 -0.08 -0.06 -0.01 0.02 0.01 65 6 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.13 0.06 0.06 66 6 -0.01 0.01 -0.03 0.00 -0.01 0.03 0.06 -0.05 0.07 67 6 0.00 -0.03 0.03 0.01 0.03 -0.03 -0.08 0.09 -0.09 68 6 -0.01 -0.02 -0.05 0.02 0.02 0.05 0.06 0.00 0.14 69 6 0.02 0.08 -0.05 -0.03 -0.07 0.04 0.10 -0.11 -0.04 70 1 -0.05 -0.04 0.06 0.10 0.03 -0.07 -0.22 0.12 0.22 71 1 -0.02 -0.06 0.06 0.03 0.06 -0.07 -0.02 0.21 -0.16 72 1 -0.02 -0.11 -0.05 0.02 0.11 0.06 0.06 0.37 0.20 73 1 0.09 0.09 0.01 -0.12 -0.07 0.00 0.33 -0.28 -0.42 74 1 0.01 0.03 -0.03 -0.02 -0.02 0.04 0.09 -0.08 0.06 75 8 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 -0.03 76 8 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 77 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.04 0.06 -0.02 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 79 1 0.00 0.04 0.01 -0.01 -0.05 -0.03 0.01 -0.07 -0.01 80 8 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 81 1 -0.05 -0.05 0.06 0.05 0.07 -0.06 0.12 0.07 -0.16 82 6 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 -0.03 0.04 83 8 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.07 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 85 1 -0.01 -0.03 0.02 -0.01 0.00 0.03 0.00 0.00 -0.01 86 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 -0.08 87 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.02 -0.05 -0.13 88 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.03 0.00 89 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 118 119 120 A A A Frequencies -- 937.8457 943.5598 953.5691 Red. masses -- 3.3462 3.3605 4.8146 Frc consts -- 1.7341 1.7627 2.5794 IR Inten -- 13.0519 9.7984 48.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.00 0.00 -0.05 -0.05 -0.13 2 6 0.07 0.01 -0.01 -0.01 0.00 0.00 -0.12 -0.01 -0.13 3 6 -0.18 0.03 0.06 0.01 0.00 0.00 0.02 0.02 -0.05 4 6 -0.01 0.03 -0.13 0.00 0.00 0.01 -0.06 -0.03 0.18 5 6 0.24 -0.07 0.07 -0.01 0.00 -0.01 0.12 -0.02 -0.15 6 1 -0.44 0.04 0.34 0.03 0.00 -0.02 0.29 -0.04 -0.35 7 1 -0.19 0.06 -0.20 0.00 0.00 0.01 -0.25 0.07 0.15 8 1 0.31 -0.01 0.32 -0.01 0.00 -0.02 0.08 -0.11 -0.31 9 1 0.11 -0.01 -0.18 -0.01 0.00 0.01 0.08 -0.04 -0.20 10 8 -0.13 0.01 0.02 0.00 0.00 0.00 -0.06 0.10 0.21 11 8 0.04 0.01 -0.08 0.00 0.00 0.01 0.13 -0.04 -0.01 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.04 -0.19 0.05 0.00 0.01 0.00 0.02 -0.05 -0.02 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.05 0.07 0.01 16 6 0.03 -0.04 0.00 0.00 0.00 0.00 -0.02 0.05 -0.07 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.03 0.06 18 8 0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.02 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 0.02 20 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 21 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.03 22 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.11 -0.11 0.00 23 6 -0.06 -0.01 0.10 0.00 0.01 0.00 -0.09 0.15 0.06 24 6 0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.03 25 6 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.04 0.03 -0.01 26 6 0.01 0.01 0.01 0.01 0.00 0.00 0.05 0.02 0.01 27 6 0.11 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 28 1 -0.18 -0.07 0.07 -0.01 0.02 0.00 -0.10 0.29 0.02 29 1 -0.09 0.00 -0.04 0.00 0.02 0.01 -0.13 -0.01 -0.07 30 1 -0.05 0.06 0.00 0.02 -0.02 0.00 0.09 -0.06 0.04 31 1 0.19 0.01 -0.07 0.00 0.00 0.00 -0.09 -0.14 0.04 32 1 0.04 0.09 0.03 -0.03 -0.03 -0.02 0.03 -0.05 0.05 33 8 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.01 0.00 34 8 0.04 0.00 0.01 0.00 0.00 0.03 0.01 0.01 -0.01 35 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 36 1 -0.01 -0.02 0.06 0.00 0.00 0.01 -0.01 -0.02 0.07 37 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 0.02 38 1 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.05 -0.01 0.00 39 6 0.04 0.00 -0.06 0.01 0.00 0.00 0.09 -0.02 -0.08 40 8 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.07 -0.06 -0.03 41 8 0.00 0.00 0.02 0.00 0.00 0.00 0.05 -0.01 0.05 42 6 -0.03 -0.01 0.01 -0.04 0.06 0.09 0.00 -0.03 0.00 43 6 0.00 -0.01 0.00 0.01 0.02 -0.08 -0.01 0.01 0.00 44 6 0.00 0.00 0.00 -0.06 0.06 -0.04 0.01 -0.01 -0.01 45 6 0.00 0.01 0.00 0.03 -0.03 0.03 0.00 0.01 0.01 46 6 -0.01 0.01 -0.01 0.02 -0.06 -0.08 0.01 0.01 0.01 47 1 -0.03 0.00 0.01 -0.03 0.17 0.19 -0.01 -0.06 -0.03 48 1 -0.01 0.00 0.00 -0.15 0.01 -0.05 0.02 -0.01 0.00 49 1 0.02 0.00 0.00 0.09 -0.05 0.01 -0.03 0.02 0.01 50 1 -0.04 -0.01 0.00 -0.03 -0.24 -0.21 0.04 0.06 0.03 51 1 0.00 -0.01 -0.01 -0.08 -0.07 -0.22 -0.02 0.02 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 53 8 -0.01 0.00 0.00 0.03 -0.03 0.11 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 -0.02 -0.13 0.10 0.00 0.00 0.00 56 8 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 58 6 0.02 0.01 0.00 0.08 0.05 0.04 0.00 0.00 -0.02 59 8 -0.01 0.01 0.00 -0.09 0.06 -0.01 0.02 -0.02 0.00 60 8 0.00 -0.01 0.00 0.04 -0.05 0.03 -0.01 0.01 0.00 61 6 0.00 -0.01 -0.01 0.03 -0.07 -0.08 -0.01 0.02 0.02 62 1 0.00 0.00 0.00 0.04 -0.03 0.01 -0.01 0.01 0.00 63 1 0.00 0.00 0.01 0.03 -0.02 0.02 -0.01 0.01 0.00 64 1 0.01 -0.02 -0.01 0.10 -0.14 -0.12 -0.02 0.03 0.02 65 6 -0.01 0.00 0.00 -0.05 0.05 0.06 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 67 6 0.00 0.01 -0.01 -0.03 -0.04 0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.01 -0.03 -0.04 -0.06 0.00 0.00 0.00 69 6 0.01 -0.01 0.00 0.14 0.13 -0.10 0.00 0.00 0.00 70 1 -0.01 0.01 0.01 -0.26 -0.01 0.23 -0.01 0.00 0.01 71 1 0.00 0.01 -0.01 -0.04 -0.04 0.06 0.00 0.00 0.00 72 1 0.00 0.02 0.01 -0.04 -0.10 -0.06 0.00 0.00 0.00 73 1 0.02 -0.02 -0.03 0.47 0.07 -0.16 0.02 0.00 -0.01 74 1 0.00 0.00 0.00 0.09 0.02 -0.05 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.04 -0.11 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.01 0.09 0.05 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 -0.06 0.06 0.09 0.00 -0.01 0.00 82 6 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.06 0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 85 1 -0.02 0.01 0.04 -0.01 0.00 0.00 -0.04 0.04 0.01 86 6 0.00 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.01 -0.04 -0.11 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 966.8052 971.2574 998.2517 Red. masses -- 4.1910 3.8995 4.4634 Frc consts -- 2.3081 2.1674 2.6206 IR Inten -- 12.6287 16.7158 70.4498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.03 0.00 0.04 0.08 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 4 6 -0.02 0.00 0.03 0.05 0.00 -0.06 0.00 0.00 0.00 5 6 0.04 -0.01 -0.03 -0.10 0.02 0.05 0.00 0.00 0.00 6 1 0.04 -0.01 -0.05 -0.05 0.01 0.08 0.00 0.00 0.00 7 1 -0.06 0.02 0.03 0.17 -0.05 -0.03 -0.01 0.00 0.00 8 1 0.03 -0.02 -0.05 -0.10 0.04 0.09 0.00 0.00 0.00 9 1 0.04 -0.02 -0.06 -0.13 0.05 0.16 0.00 0.00 0.00 10 8 -0.02 0.02 0.04 0.06 -0.05 -0.09 0.00 0.00 0.00 11 8 0.03 -0.01 -0.01 -0.06 0.02 0.06 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.01 0.02 0.00 -0.05 -0.06 -0.02 0.00 0.01 0.00 16 6 0.00 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 17 8 0.01 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 22 1 -0.02 -0.02 0.00 0.03 0.04 0.00 0.00 0.00 0.00 23 6 0.02 -0.06 -0.01 -0.06 0.22 0.03 0.00 0.00 0.00 24 6 0.01 0.02 0.01 -0.03 -0.03 0.05 0.00 0.00 0.00 25 6 0.03 -0.04 0.03 -0.13 0.08 -0.06 0.00 0.00 0.00 26 6 -0.03 0.02 0.01 0.11 -0.04 0.01 0.00 0.00 0.00 27 6 -0.03 0.01 0.00 0.06 -0.06 -0.05 0.00 0.00 0.00 28 1 0.05 -0.11 0.02 -0.06 0.47 -0.02 0.00 0.01 0.00 29 1 0.05 -0.05 0.01 -0.25 0.03 -0.14 0.00 0.00 0.00 30 1 -0.03 0.04 0.00 0.13 -0.13 0.03 0.00 0.00 0.00 31 1 -0.03 0.08 0.01 -0.01 -0.36 -0.04 0.00 -0.01 0.00 32 1 0.03 0.04 0.02 0.07 -0.04 0.09 0.01 0.00 0.00 33 8 0.01 0.01 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 34 8 -0.04 0.03 -0.02 0.05 0.03 0.00 0.00 0.00 0.00 35 8 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 36 1 0.04 0.06 -0.06 -0.05 -0.08 0.22 0.00 -0.01 0.00 37 8 0.01 0.01 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 38 1 -0.01 -0.02 0.01 0.02 0.04 -0.01 0.00 0.00 0.00 39 6 -0.03 0.00 0.02 0.10 -0.01 -0.09 0.00 0.00 0.00 40 8 0.02 0.02 0.01 -0.09 -0.08 -0.04 0.00 0.00 0.00 41 8 -0.02 0.01 -0.02 0.07 -0.02 0.06 0.00 0.00 0.00 42 6 -0.05 0.08 0.08 -0.06 -0.04 0.04 -0.01 0.01 -0.01 43 6 0.03 -0.09 0.15 0.01 -0.03 0.05 -0.06 -0.04 0.02 44 6 -0.12 -0.01 0.05 -0.04 -0.01 0.01 -0.01 -0.01 0.02 45 6 -0.01 -0.03 -0.05 0.00 0.01 0.01 0.02 0.00 0.00 46 6 0.07 -0.14 0.01 0.06 -0.02 -0.01 -0.01 0.01 0.01 47 1 -0.15 0.23 0.11 -0.11 -0.01 0.02 -0.01 -0.01 -0.02 48 1 -0.20 0.01 -0.08 -0.11 -0.02 -0.06 0.02 0.01 0.02 49 1 -0.03 0.00 -0.05 -0.02 0.02 0.01 0.03 0.00 0.00 50 1 0.11 -0.27 -0.14 0.10 -0.01 -0.04 -0.01 0.01 0.01 51 1 0.20 0.06 0.41 0.06 0.04 0.17 -0.01 -0.03 0.03 52 8 0.01 -0.02 -0.09 -0.01 0.01 -0.04 0.02 -0.01 0.00 53 8 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.01 0.04 -0.05 54 8 0.03 0.07 -0.07 0.01 0.03 -0.03 0.01 0.02 -0.02 55 1 0.02 -0.02 0.04 0.01 -0.01 0.02 0.02 -0.02 -0.03 56 8 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.05 0.07 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 58 6 0.07 0.09 0.10 0.04 0.04 0.01 0.00 0.00 0.00 59 8 -0.12 0.11 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 60 8 0.04 -0.05 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 61 6 0.07 -0.13 -0.14 0.01 -0.03 -0.03 0.00 0.00 0.00 62 1 0.06 -0.08 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 63 1 0.06 -0.06 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 64 1 0.12 -0.18 -0.17 0.03 -0.04 -0.04 0.00 0.00 0.00 65 6 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.05 0.04 0.01 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.27 -0.24 -0.03 67 6 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.17 -0.18 0.06 68 6 0.02 0.01 0.02 0.01 0.00 0.01 -0.11 0.01 -0.03 69 6 -0.08 -0.08 0.04 -0.02 -0.02 0.01 0.00 0.00 0.08 70 1 0.10 0.00 -0.10 0.03 0.00 -0.03 0.33 0.30 -0.04 71 1 0.02 0.03 -0.04 0.01 0.01 -0.01 -0.12 -0.12 0.03 72 1 0.03 0.04 0.01 0.01 0.01 0.01 -0.04 0.08 -0.08 73 1 -0.26 -0.05 0.07 -0.08 -0.02 0.02 -0.05 0.04 0.16 74 1 -0.04 -0.01 0.02 -0.01 0.00 0.01 0.36 -0.09 -0.09 75 8 0.03 0.07 0.00 0.01 0.02 0.00 -0.16 0.04 -0.04 76 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.02 0.11 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.04 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.07 79 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.15 0.40 0.30 80 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 0.04 -0.06 81 1 0.04 0.05 -0.05 0.01 0.00 -0.01 0.02 -0.04 0.04 82 6 0.02 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 83 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 84 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 -0.03 0.00 -0.05 0.04 0.01 0.00 0.00 0.00 86 6 0.00 0.01 0.04 0.00 0.00 0.01 0.00 0.01 0.02 87 1 0.00 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 88 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.03 89 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.03 124 125 126 A A A Frequencies -- 1004.2290 1016.1613 1040.0103 Red. masses -- 3.9298 3.8675 4.3496 Frc consts -- 2.3350 2.3529 2.7719 IR Inten -- 78.5864 99.6623 558.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.10 0.00 0.00 0.01 0.03 0.00 0.01 2 6 -0.10 -0.07 -0.13 -0.02 0.01 0.00 -0.05 0.03 0.02 3 6 0.13 0.06 0.07 0.01 0.00 0.01 0.03 0.02 -0.01 4 6 -0.09 0.17 -0.11 0.00 0.01 -0.01 0.00 0.02 -0.01 5 6 0.04 -0.07 0.04 -0.01 0.00 0.01 -0.01 -0.01 -0.02 6 1 0.23 0.07 -0.05 0.02 0.01 0.00 0.12 0.03 -0.11 7 1 -0.36 0.18 -0.22 -0.01 0.01 -0.02 -0.01 0.01 -0.01 8 1 0.07 0.15 -0.06 -0.01 0.01 0.02 -0.02 0.02 -0.10 9 1 -0.05 -0.08 -0.28 -0.04 0.01 0.00 -0.12 0.04 0.00 10 8 0.01 0.05 0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 0.11 12 8 -0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 13 1 -0.04 0.21 -0.10 0.00 0.02 -0.01 -0.02 0.05 -0.02 14 8 -0.05 -0.11 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.24 0.29 0.10 0.01 0.01 0.00 0.02 0.02 0.01 16 6 0.02 -0.01 0.14 0.00 0.00 0.01 0.01 0.00 0.06 17 8 -0.10 -0.07 -0.05 -0.01 -0.01 0.00 -0.04 -0.03 -0.01 18 8 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 0.09 0.08 -0.03 0.01 0.01 0.00 0.04 0.03 -0.01 20 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.10 0.08 0.03 0.01 0.01 0.00 0.04 0.03 0.01 22 1 0.14 0.16 0.01 0.01 0.01 0.00 0.05 0.05 0.00 23 6 0.01 0.06 -0.06 0.00 0.04 0.03 0.00 -0.09 0.10 24 6 -0.01 -0.02 0.01 0.08 0.04 0.00 0.17 -0.06 0.02 25 6 0.04 0.03 0.00 -0.05 -0.02 0.01 -0.06 0.00 0.04 26 6 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.04 0.04 0.03 27 6 -0.04 0.01 0.06 0.01 -0.03 -0.03 0.06 0.00 -0.17 28 1 0.02 0.11 -0.07 0.04 0.13 0.02 -0.08 -0.13 0.07 29 1 0.12 0.07 0.05 -0.13 -0.06 -0.05 -0.37 -0.15 -0.14 30 1 -0.03 -0.01 -0.04 0.02 -0.01 0.00 0.24 -0.22 0.08 31 1 -0.12 -0.05 0.14 -0.01 -0.09 -0.02 0.18 0.26 -0.25 32 1 -0.02 -0.11 0.00 0.29 0.10 0.09 0.03 0.11 -0.02 33 8 0.03 -0.02 0.02 0.00 -0.03 0.00 -0.09 0.08 -0.07 34 8 -0.01 0.00 0.00 0.00 0.08 -0.11 -0.11 -0.03 0.03 35 8 -0.01 -0.01 0.02 0.02 0.00 -0.03 0.02 0.01 -0.04 36 1 -0.01 0.00 -0.03 0.04 0.05 0.04 0.04 0.06 0.07 37 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 38 1 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.03 39 6 0.00 0.00 0.02 0.02 0.01 -0.03 0.00 0.00 -0.02 40 8 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.02 0.03 0.02 41 8 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 42 6 0.00 -0.01 0.01 0.07 0.17 -0.12 0.09 -0.05 0.03 43 6 0.00 0.00 0.01 -0.05 0.01 -0.01 0.09 0.04 -0.02 44 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.05 0.00 0.01 45 6 0.00 0.00 0.01 -0.05 -0.04 -0.07 -0.06 0.02 -0.01 46 6 0.01 0.00 -0.01 -0.17 -0.14 0.18 0.02 -0.02 -0.06 47 1 0.00 -0.01 0.01 0.05 0.07 -0.20 0.11 -0.03 0.05 48 1 -0.01 -0.01 -0.01 0.35 0.09 0.19 0.01 -0.02 0.01 49 1 0.00 0.00 0.01 -0.23 0.11 -0.02 -0.07 -0.01 -0.01 50 1 0.04 0.02 -0.02 -0.28 -0.33 0.11 -0.02 0.03 0.02 51 1 0.00 0.02 0.03 -0.02 -0.13 -0.26 0.00 0.09 0.07 52 8 0.00 0.00 -0.01 0.06 -0.08 0.07 -0.05 0.04 -0.03 53 8 0.00 0.00 0.00 0.03 0.00 0.02 -0.07 -0.03 -0.01 54 8 0.00 0.01 0.00 -0.02 -0.06 0.04 0.00 -0.01 0.02 55 1 0.00 -0.01 0.01 -0.01 0.07 -0.08 0.00 0.11 -0.09 56 8 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.01 0.00 57 1 0.01 -0.01 0.00 -0.04 0.07 -0.02 -0.08 -0.08 -0.03 58 6 0.00 0.00 0.00 -0.07 -0.05 0.08 -0.02 0.01 0.01 59 8 0.00 0.00 0.00 -0.02 0.06 0.03 -0.01 0.03 0.04 60 8 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.01 61 6 0.00 0.00 0.00 0.03 -0.05 -0.05 0.02 -0.03 -0.02 62 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 -0.04 -0.04 63 1 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.02 -0.04 64 1 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.02 0.03 0.01 65 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.07 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 -0.01 67 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 68 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.01 69 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.02 -0.02 -0.01 70 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.10 0.02 -0.12 71 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.02 72 1 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.02 0.00 73 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.10 0.01 0.03 74 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.03 80 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.03 0.06 -0.03 0.00 -0.03 -0.01 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 83 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.14 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 85 1 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.04 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.13 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.12 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.10 127 128 129 A A A Frequencies -- 1042.3804 1044.6350 1050.8423 Red. masses -- 4.5735 5.3462 5.8261 Frc consts -- 2.9279 3.4373 3.7905 IR Inten -- 86.0801 67.4515 110.6510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.09 0.02 0.00 2 6 0.05 -0.02 -0.01 0.01 -0.01 0.00 -0.04 0.02 0.01 3 6 -0.03 -0.04 0.02 0.00 0.01 0.00 -0.02 0.04 0.01 4 6 0.00 -0.06 0.00 0.00 0.04 0.01 0.06 0.33 0.01 5 6 0.00 0.01 0.01 0.01 0.00 0.01 -0.02 -0.02 0.11 6 1 -0.14 -0.03 0.14 0.02 0.00 -0.02 0.13 -0.07 -0.12 7 1 0.03 -0.04 0.02 -0.01 0.03 0.00 -0.07 0.30 -0.04 8 1 0.00 -0.02 0.04 0.01 0.00 0.06 0.06 0.07 0.50 9 1 0.10 -0.03 0.01 0.03 -0.01 -0.01 0.02 0.02 0.08 10 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.15 -0.04 -0.04 11 8 -0.02 0.01 -0.11 0.00 0.00 -0.01 0.00 -0.01 0.01 12 8 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 13 1 0.01 -0.04 0.03 0.01 -0.01 -0.01 0.00 -0.07 0.01 14 8 0.02 0.04 0.01 -0.01 -0.03 -0.01 -0.08 -0.22 -0.03 15 1 -0.06 -0.06 -0.02 0.03 0.03 0.01 0.18 0.13 0.06 16 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.06 0.01 -0.18 17 8 0.02 0.02 0.01 0.02 0.02 0.00 0.18 0.14 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.02 0.07 19 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.15 -0.13 0.03 20 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 21 1 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.15 -0.11 -0.01 22 1 -0.03 -0.03 0.00 -0.02 -0.02 0.00 -0.12 -0.15 0.00 23 6 -0.05 0.07 -0.14 0.05 0.04 0.02 0.00 -0.01 0.01 24 6 0.05 -0.07 0.06 -0.17 0.12 -0.06 -0.01 0.00 -0.01 25 6 0.07 0.10 -0.06 -0.01 -0.08 0.02 -0.02 -0.01 0.01 26 6 -0.01 -0.05 -0.09 -0.03 0.01 0.05 0.01 0.00 0.02 27 6 0.02 0.03 0.20 -0.07 -0.03 0.00 0.00 0.01 -0.03 28 1 -0.20 0.05 -0.18 0.25 0.10 0.09 0.01 -0.03 0.02 29 1 0.19 0.15 0.01 0.18 0.01 0.12 -0.05 -0.02 -0.01 30 1 -0.18 0.12 -0.12 -0.08 0.11 0.02 0.06 -0.05 0.03 31 1 -0.05 -0.13 0.24 -0.13 -0.15 0.04 0.05 0.04 -0.08 32 1 0.04 -0.29 0.03 -0.04 0.15 0.00 -0.03 0.03 -0.02 33 8 0.04 0.00 0.04 0.04 -0.08 0.03 -0.01 0.01 -0.01 34 8 -0.04 0.01 -0.01 0.11 0.03 -0.02 0.02 -0.01 0.02 35 8 -0.04 -0.02 0.07 0.02 0.01 -0.03 0.01 0.00 -0.01 36 1 -0.01 0.03 0.00 -0.02 -0.06 -0.04 0.01 0.01 0.02 37 8 -0.02 -0.02 0.03 0.03 0.03 -0.03 0.00 0.00 -0.01 38 1 0.06 0.14 -0.05 -0.04 -0.06 0.01 0.02 -0.01 0.01 39 6 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 -0.01 0.00 40 8 -0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.00 41 8 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.11 -0.08 0.00 -0.10 0.05 -0.03 0.05 -0.06 0.00 43 6 -0.01 0.08 0.01 0.13 -0.04 -0.03 -0.03 0.04 0.00 44 6 0.06 -0.05 -0.02 -0.04 0.06 0.03 0.03 -0.04 -0.01 45 6 -0.09 -0.01 0.04 0.05 0.02 -0.05 -0.03 0.00 0.04 46 6 -0.03 -0.04 -0.05 0.02 0.00 0.08 -0.01 0.00 -0.05 47 1 0.19 -0.14 0.01 -0.19 0.10 -0.07 0.10 -0.10 0.02 48 1 0.12 -0.04 0.04 -0.14 0.03 -0.05 0.05 -0.03 0.01 49 1 -0.15 0.02 0.05 0.10 0.02 -0.06 -0.04 0.00 0.04 50 1 0.00 0.01 -0.03 0.04 -0.02 0.05 -0.01 0.04 -0.02 51 1 -0.04 0.13 0.09 0.14 -0.06 -0.08 -0.05 0.06 0.04 52 8 -0.01 0.01 -0.03 -0.03 0.01 0.04 0.00 0.01 -0.02 53 8 -0.02 -0.03 0.01 -0.03 -0.02 0.01 0.00 -0.01 0.00 54 8 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 55 1 0.01 0.07 -0.06 -0.01 -0.02 0.01 0.01 0.03 -0.02 56 8 0.02 0.05 -0.01 -0.02 -0.05 0.01 0.01 0.02 0.00 57 1 -0.07 -0.11 -0.04 0.11 0.16 0.06 -0.03 -0.08 -0.02 58 6 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.01 59 8 -0.03 0.07 0.08 0.02 -0.04 -0.04 -0.02 0.04 0.05 60 8 -0.02 0.02 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 61 6 0.06 -0.08 -0.06 -0.03 0.04 0.03 0.03 -0.04 -0.03 62 1 0.02 -0.08 -0.08 -0.01 0.05 0.05 0.01 -0.04 -0.04 63 1 0.04 -0.05 -0.09 -0.02 0.03 0.06 0.02 -0.03 -0.05 64 1 -0.04 0.04 0.01 0.02 -0.03 -0.01 -0.03 0.03 0.01 65 6 0.02 -0.03 -0.08 0.03 -0.05 -0.15 0.00 0.00 0.01 66 6 0.02 -0.03 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 68 6 0.03 0.03 0.00 0.03 0.05 0.00 0.00 0.00 0.00 69 6 -0.03 -0.02 -0.03 -0.04 -0.03 -0.03 0.00 0.00 -0.01 70 1 0.08 0.01 -0.11 0.14 0.00 -0.23 -0.01 0.00 0.02 71 1 -0.02 -0.02 0.02 -0.02 -0.05 0.02 0.00 0.00 0.00 72 1 0.03 0.02 0.00 0.05 0.00 -0.04 0.00 0.00 0.01 73 1 -0.10 0.02 0.05 -0.21 0.04 0.11 0.02 0.00 -0.02 74 1 0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 75 8 -0.01 0.04 0.01 -0.01 0.07 0.01 0.00 0.00 0.00 76 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 77 1 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 78 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 79 1 0.02 0.03 0.02 0.01 0.02 0.01 0.00 0.00 0.00 80 8 -0.02 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 81 1 0.00 -0.03 -0.02 0.01 0.03 -0.04 0.00 -0.02 0.00 82 6 -0.01 0.00 0.05 -0.01 0.00 0.08 0.00 0.00 0.00 83 8 -0.01 0.03 0.14 -0.02 0.05 0.25 0.00 0.00 -0.02 84 8 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 85 1 -0.01 -0.02 -0.05 0.01 0.05 0.05 0.00 0.00 0.00 86 6 0.01 -0.06 -0.13 0.02 -0.10 -0.24 0.00 0.01 0.02 87 1 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 0.00 0.00 88 1 0.03 -0.03 -0.12 0.05 -0.05 -0.21 0.00 0.00 0.01 89 1 -0.01 -0.02 -0.10 -0.02 -0.03 -0.18 0.00 0.00 0.01 130 131 132 A A A Frequencies -- 1055.1127 1058.5430 1065.3064 Red. masses -- 5.9449 5.4540 4.8759 Frc consts -- 3.8993 3.6007 3.2603 IR Inten -- 96.4118 341.7116 9.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 0.01 0.01 0.05 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 7 1 0.01 -0.04 0.01 -0.02 0.07 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.08 0.01 0.01 0.10 0.00 0.00 0.01 9 1 0.02 -0.01 -0.01 0.04 -0.01 0.02 -0.01 0.00 0.00 10 8 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 14 8 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 0.04 0.03 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 19 6 0.02 0.02 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 20 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.02 0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 22 1 0.01 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 23 6 0.05 0.03 0.03 -0.05 0.01 -0.09 -0.01 0.00 0.00 24 6 -0.14 0.09 -0.05 0.16 -0.10 0.10 0.03 0.00 0.01 25 6 -0.01 -0.06 0.02 0.02 0.08 -0.03 0.00 0.00 -0.01 26 6 -0.03 0.01 0.04 0.05 -0.03 -0.08 0.00 0.01 -0.01 27 6 -0.06 -0.03 0.00 0.03 0.05 0.09 0.01 0.00 -0.01 28 1 0.21 0.08 0.08 -0.24 -0.05 -0.14 -0.02 0.01 0.00 29 1 0.16 0.02 0.11 -0.07 0.01 -0.14 -0.04 -0.01 -0.03 30 1 -0.08 0.10 0.02 0.04 -0.04 -0.07 0.00 0.00 0.00 31 1 -0.10 -0.12 0.03 0.02 0.04 0.10 0.02 0.01 -0.01 32 1 -0.07 0.15 -0.02 0.14 -0.20 0.08 0.04 0.01 0.02 33 8 0.02 -0.06 0.02 0.01 0.05 0.01 0.00 0.00 0.00 34 8 0.09 0.00 0.00 -0.14 0.02 -0.04 0.00 0.01 -0.02 35 8 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.00 0.00 0.01 36 1 0.00 -0.03 -0.03 -0.03 -0.01 0.08 -0.02 -0.04 -0.02 37 8 0.03 0.03 -0.02 -0.04 -0.03 0.04 0.00 -0.01 0.01 38 1 -0.04 -0.06 0.01 0.07 0.14 -0.04 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 40 8 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 41 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 42 6 0.09 -0.16 -0.06 -0.04 0.11 -0.01 0.04 -0.02 -0.07 43 6 0.22 -0.02 -0.10 0.25 -0.11 -0.07 -0.05 -0.06 -0.02 44 6 0.09 0.08 0.04 -0.02 0.16 0.07 -0.09 -0.04 0.05 45 6 -0.07 0.09 -0.01 0.04 0.04 -0.14 0.12 -0.05 -0.01 46 6 0.03 -0.03 -0.02 0.10 -0.05 0.12 -0.06 0.05 0.09 47 1 0.06 -0.24 -0.17 -0.25 0.22 -0.11 0.00 -0.19 -0.24 48 1 -0.07 0.02 -0.03 -0.16 0.12 -0.03 -0.04 0.00 0.02 49 1 0.01 0.04 -0.03 0.08 0.03 -0.15 0.32 -0.07 -0.04 50 1 0.10 0.22 0.14 0.11 -0.02 0.14 -0.05 0.13 0.15 51 1 -0.02 -0.01 -0.09 0.13 -0.15 -0.13 -0.02 -0.07 -0.03 52 8 -0.14 0.12 0.00 -0.11 0.06 0.03 0.00 0.01 0.01 53 8 -0.13 -0.05 -0.03 -0.10 -0.02 -0.03 -0.03 0.07 -0.12 54 8 -0.01 -0.06 0.05 -0.01 -0.08 0.04 0.01 0.06 -0.05 55 1 -0.01 0.22 -0.19 -0.02 0.08 -0.08 0.01 -0.17 0.15 56 8 -0.02 -0.05 0.01 -0.03 -0.07 0.02 -0.01 0.00 0.00 57 1 0.05 0.02 0.04 0.05 0.19 0.04 0.05 0.10 0.02 58 6 -0.04 0.01 0.02 0.02 -0.02 -0.02 -0.05 -0.03 0.02 59 8 -0.05 0.13 0.17 0.02 -0.05 -0.06 -0.02 0.06 0.07 60 8 -0.03 0.03 -0.02 0.03 -0.02 0.01 -0.01 0.02 -0.01 61 6 0.11 -0.15 -0.10 -0.04 0.06 0.04 0.04 -0.06 -0.04 62 1 0.02 -0.14 -0.12 -0.01 0.07 0.07 0.01 -0.06 -0.05 63 1 0.08 -0.08 -0.14 -0.03 0.04 0.08 0.03 -0.03 -0.06 64 1 -0.08 0.09 0.03 0.04 -0.05 -0.02 -0.03 0.04 0.02 65 6 0.05 0.03 0.08 0.03 0.02 0.03 -0.12 0.10 -0.06 66 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.09 0.12 -0.03 67 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.09 -0.09 0.03 68 6 -0.04 -0.01 0.05 -0.04 -0.01 0.03 -0.14 -0.01 -0.08 69 6 0.02 0.01 0.01 0.01 0.00 0.03 0.16 -0.03 0.24 70 1 0.02 0.03 0.12 0.03 0.01 0.02 -0.09 -0.04 -0.22 71 1 0.01 0.03 -0.03 0.02 0.01 -0.02 0.08 -0.08 0.05 72 1 -0.02 0.00 0.04 -0.02 -0.01 0.01 -0.19 0.10 0.01 73 1 0.07 -0.05 -0.16 0.00 -0.03 -0.08 0.22 -0.03 0.23 74 1 0.04 0.01 -0.01 0.02 0.02 -0.01 -0.11 0.07 -0.01 75 8 -0.03 -0.04 -0.01 -0.01 -0.02 0.00 0.06 -0.10 0.03 76 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 77 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 79 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.07 0.04 80 8 0.04 0.01 -0.02 0.03 0.00 -0.01 0.07 0.01 -0.03 81 1 0.02 0.00 -0.01 0.01 0.04 0.00 -0.15 -0.03 0.24 82 6 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.09 0.00 0.03 83 8 0.01 -0.02 -0.10 0.00 -0.01 -0.03 -0.02 0.02 0.08 84 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 85 1 0.01 0.04 0.02 -0.03 -0.06 -0.05 0.00 0.00 -0.01 86 6 -0.01 0.04 0.09 0.00 0.01 0.03 0.01 -0.03 -0.07 87 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 88 1 -0.02 0.02 0.09 -0.01 0.01 0.03 0.01 -0.02 -0.05 89 1 0.01 0.01 0.07 0.00 0.00 0.03 -0.01 -0.01 -0.04 133 134 135 A A A Frequencies -- 1072.3773 1082.9824 1093.0762 Red. masses -- 3.6903 3.3869 3.2355 Frc consts -- 2.5004 2.3404 2.2777 IR Inten -- 112.3158 120.2014 62.7676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.16 -0.08 -0.15 0.01 0.01 0.01 0.03 -0.02 0.00 3 6 -0.03 0.12 0.14 -0.01 -0.04 0.00 0.02 0.02 -0.02 4 6 0.02 -0.19 -0.11 0.01 0.03 0.01 -0.03 -0.02 0.00 5 6 -0.05 0.03 0.05 0.00 0.00 0.00 0.02 0.00 0.00 6 1 -0.27 0.39 0.30 0.01 -0.08 -0.01 -0.01 0.04 0.00 7 1 0.02 -0.21 -0.13 -0.01 0.05 0.01 0.00 -0.04 0.00 8 1 0.01 0.04 0.36 0.00 0.00 0.00 0.01 -0.01 -0.03 9 1 -0.06 -0.09 -0.34 -0.01 0.02 0.06 0.06 -0.03 -0.03 10 8 0.17 0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 11 8 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 12 8 -0.01 -0.10 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 13 1 -0.09 0.27 -0.09 0.02 -0.04 0.02 -0.01 0.02 -0.01 14 8 0.05 0.11 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 15 1 -0.12 -0.12 -0.05 0.00 -0.01 0.00 0.03 0.06 0.02 16 6 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 18 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 21 1 -0.05 -0.04 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 22 1 -0.04 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.02 0.06 0.07 0.06 0.00 -0.01 -0.05 24 6 0.02 0.00 -0.01 0.08 0.06 -0.03 -0.04 0.01 -0.04 25 6 0.01 -0.01 0.04 0.05 -0.02 0.06 -0.12 -0.01 0.05 26 6 -0.03 0.02 0.00 -0.12 0.05 -0.04 0.08 -0.10 0.05 27 6 -0.02 -0.01 -0.02 0.00 -0.12 0.02 -0.05 0.10 0.05 28 1 0.04 0.04 0.02 0.19 0.34 0.04 -0.03 -0.17 -0.02 29 1 -0.03 -0.02 0.03 0.10 0.03 0.15 -0.05 0.00 0.04 30 1 0.03 -0.02 0.01 -0.26 0.25 -0.08 0.23 -0.21 0.06 31 1 0.01 0.02 -0.05 -0.05 -0.26 0.07 -0.07 0.10 0.07 32 1 0.00 0.03 -0.02 0.09 0.15 -0.01 0.04 0.01 -0.01 33 8 -0.01 0.00 -0.01 -0.03 -0.06 -0.02 0.03 -0.01 0.03 34 8 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.03 0.02 0.01 35 8 0.01 0.00 -0.02 0.01 0.00 -0.01 0.03 0.01 -0.06 36 1 0.02 0.02 -0.03 0.07 0.09 -0.14 -0.01 -0.02 0.17 37 8 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.02 -0.03 38 1 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.02 0.06 -0.05 39 6 0.01 0.00 -0.01 0.03 0.02 -0.04 -0.02 0.00 0.03 40 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 42 6 0.01 0.00 0.01 0.08 0.02 0.15 0.00 0.01 0.08 43 6 0.02 0.00 -0.01 0.07 0.03 -0.02 -0.06 -0.03 0.02 44 6 0.00 0.00 0.01 0.01 -0.05 0.06 0.14 0.02 0.02 45 6 0.00 -0.01 0.00 -0.09 -0.08 0.00 -0.12 0.13 0.00 46 6 0.00 0.00 -0.01 -0.07 -0.06 -0.03 0.02 -0.09 -0.08 47 1 0.01 0.02 0.03 0.11 0.21 0.32 0.04 0.19 0.26 48 1 -0.01 0.00 0.00 0.08 -0.03 0.09 0.18 0.01 0.10 49 1 0.02 -0.02 -0.01 -0.02 -0.11 -0.02 -0.35 0.22 0.05 50 1 0.00 0.00 0.01 -0.15 -0.14 -0.03 -0.04 -0.22 -0.14 51 1 0.00 0.01 0.01 0.01 0.13 0.16 -0.08 -0.02 0.04 52 8 -0.01 0.01 -0.01 -0.02 0.02 -0.06 0.02 0.00 -0.03 53 8 -0.01 0.00 0.00 -0.09 -0.03 -0.04 -0.02 0.03 -0.06 54 8 0.00 0.00 0.00 0.02 0.04 -0.02 -0.01 -0.04 0.03 55 1 0.00 0.01 -0.01 0.02 0.07 -0.05 0.01 0.24 -0.24 56 8 0.00 0.00 0.00 0.03 0.07 -0.01 -0.01 -0.04 0.02 57 1 0.01 0.00 0.00 -0.02 -0.06 -0.03 -0.04 -0.07 0.00 58 6 0.00 0.00 -0.01 0.02 0.00 -0.04 0.04 0.03 -0.02 59 8 0.00 -0.01 -0.01 0.03 -0.06 -0.07 0.01 -0.03 -0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 61 6 0.00 0.01 0.00 -0.04 0.06 0.05 -0.02 0.03 0.02 62 1 0.00 0.01 0.01 -0.02 0.06 0.05 -0.01 0.03 0.03 63 1 0.00 0.00 0.01 -0.03 0.03 0.05 -0.01 0.01 0.03 64 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.01 65 6 0.00 0.00 0.00 0.01 0.04 0.01 -0.04 0.02 -0.02 66 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.04 -0.01 67 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.03 -0.05 0.01 68 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.06 0.01 -0.02 69 6 0.00 0.00 0.00 0.03 0.00 0.05 0.06 -0.02 0.08 70 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.08 71 1 0.00 0.00 0.00 0.02 0.00 0.00 0.04 -0.04 0.01 72 1 0.00 0.00 0.00 -0.05 0.04 0.03 -0.09 0.12 0.04 73 1 0.01 0.00 -0.01 0.08 -0.03 -0.03 0.08 -0.03 0.06 74 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.02 0.00 75 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 -0.03 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 77 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 79 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.04 0.02 80 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.03 0.00 -0.02 81 1 0.00 0.00 0.00 -0.02 0.00 0.05 -0.06 0.00 0.10 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 83 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.02 0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 136 137 138 A A A Frequencies -- 1097.6951 1103.8648 1104.6199 Red. masses -- 4.0631 3.7561 4.1320 Frc consts -- 2.8845 2.6966 2.9706 IR Inten -- 44.5800 27.2227 86.6289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.07 0.01 -0.01 -0.07 0.00 -0.07 2 6 -0.03 0.02 0.00 -0.05 0.06 -0.08 -0.10 0.04 -0.07 3 6 -0.02 -0.01 0.02 -0.02 -0.18 0.06 -0.12 -0.02 0.12 4 6 0.03 0.02 0.00 0.03 0.00 -0.02 0.19 0.10 0.04 5 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.10 -0.01 -0.06 6 1 0.00 -0.03 0.01 0.08 -0.37 0.03 -0.12 -0.18 0.18 7 1 0.02 0.04 0.01 -0.36 0.21 -0.08 0.20 0.17 0.09 8 1 -0.02 0.01 0.02 0.02 0.03 0.27 -0.09 0.04 -0.02 9 1 -0.06 0.02 0.02 0.06 0.05 -0.04 0.04 0.01 -0.24 10 8 0.02 0.00 0.00 0.07 -0.01 0.00 0.07 0.01 0.02 11 8 0.01 -0.01 0.01 0.04 -0.03 -0.05 0.07 -0.04 -0.02 12 8 0.00 0.01 0.00 0.01 0.13 -0.01 0.01 0.03 -0.01 13 1 0.01 -0.02 0.01 0.06 -0.15 0.08 0.05 -0.21 0.05 14 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.07 0.00 15 1 -0.04 -0.07 -0.02 -0.07 -0.09 -0.02 -0.25 -0.43 -0.14 16 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.02 17 8 -0.01 -0.01 0.00 -0.05 -0.04 0.02 -0.11 -0.10 0.05 18 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.04 0.02 -0.03 19 6 0.01 0.01 0.00 0.04 0.03 0.00 0.09 0.08 0.01 20 1 0.00 0.00 0.00 0.04 0.05 -0.01 0.10 0.11 -0.02 21 1 0.01 0.01 0.00 0.02 0.02 -0.02 0.05 0.03 -0.04 22 1 -0.01 0.00 0.00 -0.04 -0.02 0.00 -0.07 -0.05 -0.02 23 6 0.03 0.02 0.06 0.04 0.03 0.00 -0.05 -0.05 -0.01 24 6 0.02 -0.01 0.05 0.08 0.00 -0.08 -0.09 0.01 0.01 25 6 0.15 0.01 -0.04 -0.11 -0.02 0.20 0.04 -0.01 -0.08 26 6 -0.12 0.10 -0.04 0.00 -0.01 -0.03 0.07 0.06 -0.01 27 6 0.04 -0.12 -0.05 -0.05 0.01 0.08 0.00 0.05 -0.03 28 1 0.09 0.24 0.03 0.07 0.04 0.01 -0.05 -0.18 0.02 29 1 0.19 0.03 -0.01 -0.15 0.00 0.26 -0.01 -0.03 -0.11 30 1 -0.33 0.28 -0.06 0.22 -0.01 -0.06 0.04 0.06 0.00 31 1 0.05 -0.14 -0.06 -0.10 -0.03 0.14 0.03 0.07 -0.07 32 1 -0.11 0.00 0.00 0.05 0.12 -0.07 -0.07 -0.07 0.00 33 8 -0.05 0.01 -0.04 -0.01 -0.02 0.01 0.04 0.01 0.02 34 8 -0.05 -0.03 0.02 -0.07 -0.03 0.04 0.07 0.02 -0.03 35 8 -0.03 -0.01 0.06 0.06 0.02 -0.13 -0.03 -0.01 0.05 36 1 0.02 0.06 -0.15 0.05 0.02 0.00 -0.02 -0.01 -0.02 37 8 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.04 -0.04 0.04 38 1 -0.03 -0.09 0.06 0.10 0.16 -0.07 0.01 0.05 0.00 39 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.01 40 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 41 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 -0.06 -0.01 -0.04 -0.01 -0.02 -0.03 0.00 0.01 0.03 43 6 -0.11 -0.11 0.05 -0.03 -0.03 0.00 0.02 0.02 0.00 44 6 0.12 0.12 -0.05 -0.01 0.02 -0.02 0.02 -0.02 0.02 45 6 -0.03 0.15 -0.01 0.04 0.01 0.00 -0.05 0.01 0.00 46 6 0.11 -0.01 -0.08 0.03 0.05 -0.02 -0.02 -0.05 0.00 47 1 -0.06 0.03 -0.02 0.00 -0.07 -0.07 0.01 0.07 0.09 48 1 0.09 0.10 -0.03 -0.07 0.00 -0.05 0.06 -0.01 0.05 49 1 -0.28 0.18 0.04 0.10 -0.04 -0.01 -0.09 0.06 0.01 50 1 0.15 0.02 -0.08 0.02 0.10 0.04 -0.01 -0.09 -0.05 51 1 -0.10 -0.18 -0.09 -0.03 -0.05 -0.05 0.01 0.04 0.04 52 8 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 53 8 0.08 0.07 -0.03 0.04 0.02 0.01 -0.03 -0.01 -0.02 54 8 -0.03 -0.09 0.05 -0.01 -0.01 0.00 0.00 0.01 0.00 55 1 -0.02 0.16 -0.18 -0.01 -0.03 0.03 0.01 0.06 -0.05 56 8 -0.03 -0.08 0.03 -0.01 -0.02 0.00 0.01 0.00 0.00 57 1 -0.01 -0.11 0.04 0.00 -0.02 0.01 0.02 0.02 0.01 58 6 0.02 0.02 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 59 8 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 62 1 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 63 1 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 64 1 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 65 6 -0.08 -0.04 -0.02 -0.03 -0.04 0.01 0.04 0.05 -0.01 66 6 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 67 6 0.02 -0.04 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.04 68 6 0.00 0.04 -0.05 0.03 0.03 -0.03 -0.03 -0.05 0.03 69 6 0.05 -0.03 0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 70 1 -0.05 -0.03 -0.04 -0.05 -0.01 0.04 0.06 0.01 -0.06 71 1 0.01 -0.06 0.03 0.00 -0.03 0.03 0.00 0.03 -0.05 72 1 -0.03 0.13 -0.01 0.02 0.05 -0.02 -0.02 -0.07 0.02 73 1 -0.03 0.00 0.10 -0.03 0.01 0.03 0.02 0.00 -0.02 74 1 -0.07 0.00 0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 75 8 0.03 0.04 0.01 0.01 0.04 0.00 -0.01 -0.05 0.00 76 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 77 1 -0.02 -0.03 0.01 -0.02 -0.03 0.01 0.02 0.05 -0.02 78 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 79 1 0.02 0.05 0.03 0.02 0.04 0.02 -0.03 -0.06 -0.04 80 8 -0.01 0.00 0.01 -0.03 0.00 0.02 0.03 0.00 -0.02 81 1 -0.05 -0.02 0.06 -0.01 -0.02 0.00 0.02 0.02 0.00 82 6 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 83 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 -0.05 -0.04 -0.01 -0.03 -0.02 0.03 0.05 0.03 86 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 87 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 88 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 139 140 141 A A A Frequencies -- 1106.8591 1107.8685 1112.0263 Red. masses -- 3.2707 3.2079 3.3271 Frc consts -- 2.3609 2.3198 2.4241 IR Inten -- 34.3855 22.7800 44.4069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.04 -0.01 -0.02 0.00 0.00 0.00 2 6 0.02 -0.04 0.01 0.04 -0.06 0.02 0.00 0.00 0.00 3 6 -0.06 0.11 0.02 -0.06 0.12 0.01 0.00 0.00 0.00 4 6 0.09 0.07 0.05 0.09 0.07 0.06 0.00 0.00 0.00 5 6 -0.03 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.00 0.00 6 1 -0.16 0.12 0.14 -0.19 0.14 0.16 0.00 -0.01 0.00 7 1 0.41 -0.05 0.13 0.47 -0.07 0.16 0.00 0.01 0.00 8 1 -0.08 0.00 -0.27 -0.08 -0.01 -0.35 0.00 0.00 0.00 9 1 0.05 -0.06 -0.14 0.07 -0.08 -0.13 -0.01 0.00 0.00 10 8 -0.03 0.02 0.01 -0.05 0.02 0.01 0.00 0.00 0.00 11 8 -0.01 0.02 -0.02 -0.03 0.03 -0.03 0.00 0.00 0.00 12 8 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 -0.02 0.00 -0.04 -0.03 0.00 0.00 0.00 14 8 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 15 1 -0.10 -0.19 -0.07 -0.09 -0.18 -0.06 -0.01 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.04 0.05 0.00 0.00 0.01 0.01 24 6 0.02 0.00 -0.01 0.08 -0.02 -0.03 0.04 0.00 0.01 25 6 -0.03 0.00 0.02 -0.06 0.01 0.12 0.01 0.00 0.00 26 6 0.00 -0.03 0.01 -0.07 -0.06 0.01 -0.03 0.00 0.00 27 6 0.00 0.01 0.03 0.00 -0.02 0.07 0.01 -0.02 0.00 28 1 -0.02 -0.01 -0.02 0.01 0.13 -0.03 0.01 0.06 0.00 29 1 0.00 0.01 0.03 0.02 0.05 0.18 0.07 0.01 -0.01 30 1 0.01 -0.04 0.01 0.00 -0.05 -0.01 -0.06 0.02 0.00 31 1 0.00 -0.01 0.02 -0.02 -0.06 0.09 0.01 -0.01 0.00 32 1 0.05 0.00 0.01 0.06 0.04 -0.02 0.11 0.03 0.04 33 8 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 34 8 0.00 0.01 0.00 -0.07 -0.03 0.03 -0.03 0.02 -0.02 35 8 0.01 0.00 -0.02 0.04 0.01 -0.07 -0.01 0.00 0.00 36 1 0.00 -0.01 0.03 0.04 0.02 0.03 -0.03 -0.06 0.02 37 8 0.01 0.01 -0.01 0.04 0.04 -0.03 0.01 0.01 -0.01 38 1 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.02 0.00 39 6 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 40 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.03 0.00 0.01 -0.02 0.00 -0.04 0.09 -0.01 0.05 43 6 0.03 0.01 -0.01 -0.04 -0.03 0.01 -0.04 0.11 0.01 44 6 -0.02 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.09 -0.02 45 6 0.02 -0.02 0.00 0.02 0.01 0.00 0.16 0.26 -0.06 46 6 -0.03 0.00 0.02 0.04 0.05 -0.02 -0.08 -0.10 0.00 47 1 0.02 0.00 0.01 -0.02 -0.06 -0.09 0.18 -0.04 0.11 48 1 -0.05 -0.01 -0.03 -0.01 0.02 -0.02 -0.41 -0.23 -0.13 49 1 0.10 -0.04 -0.02 0.01 -0.03 0.00 0.35 0.36 -0.07 50 1 -0.05 0.00 0.03 0.05 0.09 0.02 -0.23 -0.23 0.01 51 1 0.01 0.02 0.00 -0.03 -0.06 -0.04 -0.05 0.17 0.12 52 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 53 8 -0.03 0.00 0.01 0.05 0.01 0.00 -0.01 -0.02 0.02 54 8 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 55 1 0.00 -0.04 0.04 -0.01 -0.02 0.01 -0.01 0.01 0.02 56 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.17 0.06 57 1 0.00 0.04 0.00 -0.02 -0.05 -0.01 0.09 0.22 0.11 58 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 59 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 62 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 63 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 64 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 65 6 -0.09 -0.11 0.04 0.04 0.05 -0.03 0.03 0.02 0.00 66 6 0.02 -0.04 -0.07 0.00 0.02 0.05 0.01 0.00 0.00 67 6 0.06 -0.02 0.15 -0.05 0.01 -0.10 -0.01 0.03 0.01 68 6 0.01 0.16 -0.06 0.02 -0.10 0.02 0.02 -0.01 0.00 69 6 0.09 -0.10 -0.09 -0.06 0.06 0.04 -0.02 0.01 -0.01 70 1 -0.15 -0.03 0.17 0.08 0.02 -0.10 0.01 0.02 0.02 71 1 0.06 -0.06 0.14 -0.05 0.02 -0.08 -0.02 0.03 0.01 72 1 -0.03 0.31 0.01 0.05 -0.21 -0.03 0.02 -0.06 0.00 73 1 0.05 -0.07 -0.03 -0.07 0.07 0.05 0.02 0.00 -0.01 74 1 -0.19 -0.07 0.01 0.13 0.04 -0.01 0.03 -0.01 -0.01 75 8 0.02 0.09 0.02 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 76 8 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 77 1 -0.09 -0.18 0.07 0.06 0.12 -0.05 0.00 0.01 0.00 78 8 -0.04 -0.06 -0.05 0.03 0.04 0.04 0.00 -0.01 -0.01 79 1 0.10 0.22 0.14 -0.07 -0.14 -0.09 0.00 -0.01 -0.01 80 8 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 -0.07 -0.04 0.07 0.05 0.02 -0.06 0.01 -0.02 -0.01 82 6 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 83 8 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 84 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.03 -0.06 -0.04 -0.01 -0.01 0.00 86 6 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 88 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1120.9887 1127.0459 1133.7466 Red. masses -- 4.1240 3.2688 4.0064 Frc consts -- 3.0533 2.4464 3.0342 IR Inten -- 100.6778 72.4525 13.9130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.00 0.04 0.05 0.00 0.03 2 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 -0.01 -0.03 3 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.05 0.02 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 6 1 0.00 -0.02 0.00 -0.07 -0.02 0.11 -0.03 -0.10 0.08 7 1 -0.02 0.01 0.00 0.15 -0.04 0.03 0.01 0.04 0.00 8 1 0.00 0.00 0.02 -0.06 -0.01 -0.31 -0.05 0.01 -0.18 9 1 0.00 0.00 0.01 0.01 -0.04 -0.16 -0.01 -0.02 -0.12 10 8 0.00 0.00 0.00 -0.05 0.02 0.01 -0.02 0.01 0.01 11 8 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.00 -0.03 0.01 0.02 -0.05 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 -0.06 -0.09 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.02 17 8 0.00 0.00 0.00 0.06 0.06 -0.03 0.04 0.04 -0.02 18 8 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.01 0.01 19 6 0.00 0.00 0.00 -0.05 -0.05 -0.02 -0.03 -0.03 -0.02 20 1 0.00 0.01 0.00 -0.11 -0.11 0.04 -0.09 -0.09 0.03 21 1 0.00 0.00 0.00 0.01 0.03 0.05 0.01 0.03 0.04 22 1 -0.01 -0.01 0.00 0.10 0.10 0.02 0.07 0.08 0.02 23 6 0.00 0.01 0.00 0.08 -0.01 0.03 0.03 0.00 0.02 24 6 0.00 -0.03 0.01 0.01 0.09 -0.04 -0.01 -0.02 0.00 25 6 0.00 0.01 0.03 0.00 -0.04 -0.01 0.01 0.00 0.02 26 6 -0.05 -0.02 0.02 0.19 0.11 -0.16 0.00 0.02 -0.02 27 6 0.01 -0.02 0.01 -0.07 0.01 0.02 -0.01 -0.02 0.00 28 1 -0.01 0.04 -0.01 0.21 -0.05 0.09 0.04 0.03 0.01 29 1 0.06 0.03 0.05 -0.33 -0.10 -0.03 -0.01 0.00 0.03 30 1 -0.03 -0.03 0.02 0.22 0.28 -0.22 0.04 0.03 -0.03 31 1 0.02 0.01 0.00 -0.16 -0.16 0.10 -0.02 -0.01 0.02 32 1 -0.04 -0.03 -0.01 -0.03 0.22 -0.04 -0.07 0.00 -0.02 33 8 -0.01 0.01 -0.01 -0.01 -0.04 0.00 -0.02 0.01 -0.02 34 8 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.02 35 8 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.01 36 1 0.01 0.01 0.00 0.00 0.02 -0.09 0.01 0.01 -0.01 37 8 0.02 0.02 -0.02 -0.10 -0.11 0.13 -0.01 -0.01 0.01 38 1 -0.01 -0.04 0.00 0.13 0.26 -0.04 0.01 0.03 -0.01 39 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 42 6 -0.08 0.03 -0.07 0.01 -0.01 0.00 -0.11 0.05 -0.10 43 6 -0.01 0.06 0.05 -0.03 -0.02 0.00 0.08 0.20 0.05 44 6 0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.06 -0.03 45 6 0.00 0.02 0.01 0.01 0.02 0.00 0.00 0.04 0.00 46 6 0.06 0.04 -0.02 0.00 0.00 -0.02 0.08 0.06 -0.02 47 1 -0.10 -0.02 -0.12 0.03 -0.01 0.03 -0.15 -0.03 -0.20 48 1 0.10 0.01 0.04 -0.03 0.00 -0.03 0.09 -0.06 0.10 49 1 -0.19 0.06 0.04 0.05 -0.02 -0.01 -0.24 0.13 0.05 50 1 0.08 0.01 -0.07 -0.02 0.02 0.01 0.08 -0.03 -0.11 51 1 0.07 0.02 -0.02 -0.04 -0.02 0.00 0.22 0.16 -0.01 52 8 0.06 -0.06 0.02 0.00 0.01 0.00 0.10 -0.12 0.04 53 8 -0.01 -0.02 0.01 0.03 0.02 0.00 -0.14 -0.09 0.00 54 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 1 -0.01 -0.06 0.05 0.00 0.01 -0.01 0.00 -0.09 0.09 56 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 57 1 -0.02 -0.04 -0.01 0.00 -0.04 0.01 -0.02 0.00 0.00 58 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 59 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 60 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 62 1 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 63 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 64 1 0.01 -0.02 -0.02 0.00 0.01 0.00 0.03 -0.04 -0.03 65 6 0.07 0.07 -0.02 0.00 0.01 -0.01 0.04 0.00 0.01 66 6 0.01 -0.03 -0.09 0.01 -0.01 -0.01 -0.05 0.05 0.02 67 6 0.04 0.21 0.19 0.00 0.05 0.03 0.03 -0.18 -0.09 68 6 -0.16 -0.02 0.14 0.00 -0.02 0.01 -0.06 0.09 0.04 69 6 -0.07 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.04 70 1 0.13 0.04 -0.11 0.03 0.01 -0.03 -0.06 -0.05 0.08 71 1 0.11 0.42 0.10 0.00 0.08 0.03 0.06 -0.23 -0.15 72 1 -0.19 -0.24 0.16 -0.01 -0.11 0.00 -0.05 0.44 0.07 73 1 0.14 -0.16 -0.30 0.00 -0.01 -0.01 0.05 -0.05 -0.12 74 1 -0.15 -0.15 -0.01 -0.01 -0.03 0.00 -0.01 0.13 0.00 75 8 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 76 8 0.01 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 77 1 -0.13 -0.22 0.09 -0.02 -0.03 0.01 0.06 0.11 -0.04 78 8 -0.06 -0.12 -0.12 -0.01 -0.02 -0.02 0.03 0.06 0.07 79 1 0.04 0.11 0.02 0.00 0.01 -0.01 0.00 0.00 0.04 80 8 0.13 0.02 -0.08 0.01 0.00 -0.01 0.02 -0.01 -0.02 81 1 0.04 -0.01 0.04 0.01 -0.01 -0.01 -0.04 0.03 0.06 82 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 83 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 84 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.03 -0.02 86 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 89 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 145 146 147 A A A Frequencies -- 1137.7030 1141.3397 1148.4011 Red. masses -- 2.8878 4.3135 3.5408 Frc consts -- 2.2023 3.3106 2.7513 IR Inten -- 191.9425 198.3724 108.2669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.06 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 2 6 0.01 0.02 0.10 0.00 0.00 0.01 0.05 -0.06 -0.05 3 6 0.02 0.14 -0.07 0.00 0.01 -0.01 -0.01 -0.03 0.01 4 6 -0.06 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 5 6 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.31 -0.15 0.00 0.02 -0.01 0.00 -0.10 0.02 7 1 0.07 -0.15 0.01 0.00 -0.01 0.00 -0.11 0.07 0.00 8 1 0.10 -0.02 0.38 0.01 0.00 0.05 0.02 0.01 0.12 9 1 0.05 0.03 0.29 0.02 0.00 0.02 0.16 -0.08 -0.16 10 8 0.03 -0.03 -0.03 0.01 0.00 0.00 0.03 0.01 0.01 11 8 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.03 0.04 -0.01 12 8 -0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 13 1 -0.07 0.12 -0.03 -0.01 0.01 0.00 0.02 -0.05 0.01 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.18 0.27 0.08 0.02 0.02 0.01 -0.02 -0.03 0.00 16 6 0.02 0.02 -0.06 0.00 0.00 -0.01 0.00 0.02 -0.04 17 8 -0.09 -0.09 0.05 -0.01 -0.01 0.01 -0.03 -0.03 0.02 18 8 0.05 0.03 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 19 6 0.07 0.07 0.05 0.01 0.01 0.01 0.02 0.02 0.03 20 1 0.20 0.21 -0.08 0.03 0.03 -0.01 0.09 0.10 -0.04 21 1 -0.04 -0.06 -0.09 0.00 0.00 -0.01 -0.02 -0.02 -0.06 22 1 -0.18 -0.21 -0.05 -0.03 -0.03 -0.01 -0.10 -0.12 -0.02 23 6 0.02 0.00 0.01 0.02 0.00 0.01 0.21 0.02 0.09 24 6 0.02 0.03 -0.02 0.00 -0.01 0.01 0.07 0.04 0.06 25 6 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.18 26 6 0.06 0.05 -0.09 0.01 0.00 -0.01 0.07 -0.11 0.09 27 6 -0.01 0.00 0.04 -0.01 0.00 0.01 -0.15 0.03 0.07 28 1 0.05 -0.01 0.02 0.03 0.02 0.01 0.30 0.14 0.09 29 1 -0.11 -0.01 0.06 0.01 0.00 -0.01 0.00 -0.11 -0.43 30 1 0.06 0.18 -0.13 0.00 0.03 -0.02 0.04 -0.23 0.13 31 1 -0.04 -0.12 0.05 -0.02 -0.02 0.02 -0.21 0.04 0.15 32 1 -0.01 0.07 -0.03 -0.04 0.01 0.00 0.03 0.29 0.07 33 8 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 34 8 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.08 36 1 0.01 0.02 -0.05 0.01 0.02 0.01 -0.06 -0.04 0.17 37 8 -0.04 -0.05 0.06 0.00 0.00 0.01 0.01 0.04 -0.05 38 1 0.08 0.11 0.01 0.01 0.02 0.00 -0.04 0.02 -0.06 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 6 -0.02 0.01 -0.02 -0.08 0.04 -0.06 0.01 -0.01 0.00 43 6 0.01 0.04 0.02 0.03 0.04 -0.05 0.00 0.01 0.04 44 6 0.00 -0.01 -0.02 0.01 -0.10 0.09 -0.01 0.04 -0.05 45 6 0.01 0.02 0.00 -0.08 0.03 -0.02 0.03 -0.02 0.01 46 6 0.02 0.02 -0.01 0.08 0.01 -0.02 -0.01 0.02 0.00 47 1 -0.02 -0.01 -0.04 -0.11 0.00 -0.13 0.01 -0.01 -0.01 48 1 0.00 -0.01 0.00 0.08 -0.10 0.21 0.01 0.05 -0.06 49 1 -0.03 0.02 0.00 -0.13 0.10 0.00 -0.01 -0.06 0.01 50 1 0.01 0.01 -0.02 0.10 0.00 -0.05 -0.04 0.00 0.01 51 1 0.04 0.03 0.00 0.10 0.00 -0.12 0.02 0.03 0.06 52 8 0.02 -0.03 0.01 0.04 -0.04 0.04 0.01 -0.01 -0.01 53 8 -0.02 -0.02 0.00 -0.07 0.00 -0.04 -0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.02 0.05 -0.02 -0.01 -0.02 0.01 55 1 0.00 -0.02 0.02 0.03 0.11 -0.09 -0.01 -0.07 0.06 56 8 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 57 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.06 -0.04 -0.03 58 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 64 1 0.00 -0.01 -0.01 0.03 -0.04 -0.03 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 0.02 0.19 0.03 0.00 0.00 0.00 66 6 -0.02 0.01 0.00 0.10 0.05 -0.01 0.00 0.00 0.00 67 6 0.01 -0.04 -0.02 -0.03 0.09 0.11 0.00 0.00 0.00 68 6 -0.03 0.02 0.02 0.20 0.03 -0.18 0.00 0.00 0.00 69 6 0.00 0.00 -0.01 0.02 -0.07 0.07 0.00 0.00 0.00 70 1 -0.02 -0.03 0.01 0.08 0.24 0.03 0.01 0.00 -0.01 71 1 0.02 -0.03 -0.05 -0.12 -0.08 0.22 0.00 0.00 0.00 72 1 -0.03 0.09 0.04 0.25 -0.10 -0.26 0.00 -0.01 0.00 73 1 0.01 -0.02 -0.06 -0.01 0.03 0.34 -0.02 0.00 0.00 74 1 -0.02 0.03 0.00 0.22 -0.03 -0.04 0.02 0.01 0.00 75 8 0.00 0.00 0.00 -0.02 -0.11 -0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 -0.01 0.00 77 1 0.01 0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.01 78 8 0.01 0.01 0.02 -0.02 -0.05 -0.05 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.07 0.14 0.08 0.00 0.00 0.00 80 8 0.02 0.00 -0.01 -0.14 -0.03 0.09 0.00 0.00 0.00 81 1 -0.01 0.00 0.03 0.05 0.06 -0.17 0.00 -0.01 0.00 82 6 -0.01 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.06 -0.12 -0.06 86 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.01 -0.05 -0.10 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 -0.01 0.06 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1153.8417 1159.5209 1164.2375 Red. masses -- 3.9597 1.2909 3.9088 Frc consts -- 3.1060 1.0226 3.1216 IR Inten -- 131.9782 7.4330 97.4482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.01 0.01 0.03 -0.02 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.01 0.00 0.06 0.00 0.00 0.00 9 1 0.03 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.08 -0.10 -0.04 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 -0.48 -0.16 0.06 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.44 0.60 -0.06 0.00 0.01 0.00 22 1 -0.01 -0.02 0.00 -0.33 0.02 0.18 0.00 0.00 0.00 23 6 0.04 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 25 6 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 26 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 27 6 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 28 1 0.05 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.02 -0.02 -0.10 0.01 0.00 -0.01 -0.01 -0.01 -0.03 30 1 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.01 31 1 -0.03 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.04 0.02 0.00 0.01 0.00 0.03 0.02 0.01 33 8 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 0.03 0.05 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.05 0.04 -0.04 0.00 0.00 0.00 0.03 -0.01 0.02 43 6 -0.05 -0.05 -0.18 0.00 0.00 0.00 -0.06 -0.09 -0.03 44 6 0.00 -0.22 0.23 0.00 0.00 0.00 0.00 0.00 0.03 45 6 -0.12 0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 0.08 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 47 1 -0.06 -0.04 -0.11 0.00 0.00 0.00 0.05 -0.02 0.03 48 1 -0.10 -0.30 0.35 0.00 0.00 0.00 -0.14 -0.03 -0.07 49 1 0.14 0.10 -0.08 0.00 0.00 0.00 0.16 -0.08 -0.04 50 1 0.13 0.06 0.04 0.00 0.00 0.00 0.01 0.07 0.07 51 1 -0.14 -0.16 -0.37 0.00 0.00 0.00 -0.07 -0.08 -0.02 52 8 -0.02 0.02 0.06 0.00 0.00 0.00 -0.04 0.04 0.00 53 8 0.07 0.02 0.05 0.00 0.00 0.00 0.14 0.03 0.07 54 8 0.05 0.13 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 55 1 0.07 0.26 -0.23 0.00 0.00 0.00 0.00 0.11 -0.06 56 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 57 1 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 65 6 -0.02 -0.10 -0.01 0.00 0.00 0.00 0.12 0.17 -0.03 66 6 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.12 -0.01 67 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.05 -0.13 0.04 68 6 -0.06 -0.02 0.05 0.00 0.00 0.00 -0.04 0.17 0.05 69 6 0.01 0.05 -0.05 0.00 0.00 0.00 -0.19 -0.10 -0.12 70 1 -0.10 -0.12 0.05 0.00 0.00 0.00 0.06 0.11 -0.01 71 1 0.04 0.06 -0.07 0.00 0.00 0.00 0.12 -0.12 -0.10 72 1 -0.06 -0.03 0.05 0.00 0.00 0.00 0.02 0.56 0.02 73 1 0.11 0.02 -0.09 0.00 0.00 0.00 -0.07 -0.19 -0.31 74 1 -0.15 -0.05 0.04 0.00 0.00 0.00 0.08 0.18 -0.05 75 8 0.01 0.06 0.01 0.00 0.00 0.00 -0.01 -0.12 0.01 76 8 0.03 0.04 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 77 1 -0.03 -0.05 0.03 0.00 0.00 0.00 0.04 0.08 -0.04 78 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 79 1 -0.04 -0.08 -0.06 0.00 0.00 0.00 0.09 0.20 0.16 80 8 0.04 0.01 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 81 1 0.01 0.02 0.02 0.00 0.00 0.00 0.04 0.00 -0.04 82 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.02 0.07 83 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 84 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 85 1 -0.02 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 86 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 87 1 -0.02 0.03 0.05 0.00 0.00 0.00 0.03 -0.05 -0.09 88 1 0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 0.07 89 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.04 -0.05 -0.05 151 152 153 A A A Frequencies -- 1183.6466 1183.7749 1186.3295 Red. masses -- 1.3260 3.7739 1.2767 Frc consts -- 1.0945 3.1158 1.0587 IR Inten -- 5.7973 51.2045 3.2347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.06 0.04 -0.08 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 0.00 0.00 9 1 0.01 -0.01 -0.01 -0.06 0.04 0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.00 -0.04 -0.06 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 -0.02 0.01 -0.04 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 -0.05 -0.12 0.06 0.00 0.00 0.00 21 1 0.00 0.01 -0.02 -0.02 -0.05 0.09 0.00 0.00 0.00 22 1 -0.03 -0.03 0.00 0.17 0.16 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.01 -0.11 -0.01 -0.06 0.00 0.00 0.00 24 6 -0.02 -0.03 0.00 0.16 0.23 -0.03 0.00 0.00 0.00 25 6 0.01 0.01 0.02 -0.06 -0.08 -0.11 0.00 0.00 0.00 26 6 -0.01 0.01 -0.01 0.04 -0.04 0.06 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.03 0.09 -0.06 0.00 0.00 0.00 28 1 0.00 0.01 0.00 -0.04 -0.08 -0.01 0.00 0.00 0.00 29 1 -0.04 0.00 0.02 0.27 -0.02 -0.11 0.00 0.00 0.00 30 1 0.06 -0.01 -0.01 -0.41 0.11 0.08 0.00 0.00 0.00 31 1 0.00 0.02 0.01 -0.02 -0.16 -0.07 0.00 0.00 0.00 32 1 -0.03 -0.04 0.00 0.18 0.27 0.00 0.00 0.00 0.00 33 8 -0.01 0.02 -0.01 0.07 -0.14 0.10 0.00 0.00 0.00 34 8 0.02 0.01 -0.01 -0.13 -0.05 0.06 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 -0.01 0.00 0.05 0.00 0.00 0.00 36 1 0.01 0.00 -0.02 -0.04 -0.02 0.14 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 38 1 0.01 0.01 0.00 -0.08 -0.06 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.04 0.04 -0.05 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.01 49 1 -0.01 0.01 0.00 0.02 -0.09 -0.02 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 0.05 0.08 -0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 -0.04 -0.09 -0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 59 8 0.04 0.04 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.09 -0.09 0.04 -0.04 -0.04 0.01 0.00 0.00 0.00 62 1 0.41 -0.34 -0.39 0.18 -0.14 -0.16 0.00 0.00 0.00 63 1 -0.20 0.56 0.30 -0.08 0.23 0.13 0.00 0.00 0.00 64 1 0.19 0.19 -0.08 0.09 0.07 -0.05 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 73 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 74 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.01 0.01 -0.03 -0.06 -0.04 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.01 0.12 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.26 0.56 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.26 -0.62 154 155 156 A A A Frequencies -- 1188.6077 1196.8234 1207.5344 Red. masses -- 2.4360 2.7274 2.1273 Frc consts -- 2.0277 2.3018 1.8276 IR Inten -- 257.5929 89.2567 69.2166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.09 0.00 -0.08 2 6 -0.11 0.11 0.07 0.00 0.00 0.00 0.12 -0.11 -0.03 3 6 -0.01 0.04 0.01 0.00 0.00 0.00 -0.03 0.05 -0.01 4 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.05 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.04 6 1 0.02 0.14 -0.06 0.00 0.00 0.00 0.13 -0.05 -0.16 7 1 0.07 -0.08 -0.02 0.00 0.00 0.00 -0.24 0.09 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.07 0.05 0.40 9 1 -0.08 0.11 0.25 0.00 0.00 0.00 0.28 -0.13 -0.15 10 8 0.00 -0.03 -0.03 0.00 0.00 0.00 0.04 0.01 0.02 11 8 0.11 -0.08 -0.10 0.00 0.00 0.00 -0.10 0.08 0.06 12 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.08 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.06 -0.09 -0.03 16 6 0.02 -0.03 0.09 0.00 0.00 0.00 0.02 -0.01 0.05 17 8 0.03 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.06 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 19 6 -0.06 0.02 -0.10 0.00 0.00 0.00 -0.01 0.02 -0.10 20 1 -0.14 -0.34 0.17 0.00 0.01 0.00 -0.18 -0.32 0.17 21 1 -0.07 -0.16 0.27 0.00 0.00 -0.01 0.02 -0.04 0.23 22 1 0.50 0.45 0.00 -0.01 -0.01 0.00 0.34 0.36 0.02 23 6 0.07 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 25 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 26 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 27 6 -0.05 0.00 0.08 0.00 0.00 0.00 0.02 -0.01 -0.03 28 1 0.06 0.05 0.03 0.00 0.00 0.00 -0.02 -0.03 -0.01 29 1 0.00 -0.01 -0.06 -0.01 0.00 0.00 -0.03 0.02 0.06 30 1 0.08 -0.04 0.02 0.00 -0.01 0.00 0.01 0.04 -0.04 31 1 -0.07 0.04 0.10 0.00 0.00 0.00 0.05 -0.05 -0.07 32 1 -0.02 0.00 0.02 0.00 0.01 0.00 -0.01 -0.04 0.00 33 8 -0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.03 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 38 1 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 39 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 49 1 -0.01 0.01 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 50 1 -0.01 -0.02 0.01 0.00 0.02 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.05 0.04 0.06 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 58 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 63 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.03 0.11 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.16 -0.17 -0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 -0.04 -0.04 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.05 -0.01 0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.04 0.04 -0.03 0.00 0.00 -0.01 72 1 0.00 0.00 0.00 0.18 0.23 -0.16 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 74 1 -0.01 -0.01 0.00 -0.49 -0.49 0.16 -0.01 0.00 0.00 75 8 0.00 0.00 0.00 0.03 -0.07 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.11 0.18 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.12 -0.31 0.16 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.06 -0.12 -0.08 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.07 0.04 -0.13 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 86 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.06 -0.14 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.04 -0.04 0.06 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.00 -0.03 0.10 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1218.0400 1219.7232 1224.6994 Red. masses -- 1.4420 1.4745 1.2566 Frc consts -- 1.2605 1.2925 1.1104 IR Inten -- 3.7339 2.7907 59.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.01 -0.02 -0.01 -0.05 0.09 0.05 0.00 0.00 0.00 48 1 -0.01 0.01 -0.02 0.05 0.01 0.04 -0.02 0.00 -0.01 49 1 0.01 -0.01 0.00 -0.05 0.05 0.01 0.01 -0.02 0.00 50 1 0.00 0.01 0.01 -0.01 -0.06 -0.05 0.00 0.01 0.01 51 1 0.00 0.01 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 58 6 0.00 0.01 0.01 0.02 -0.02 -0.05 0.00 0.00 0.00 59 8 0.01 -0.01 0.01 -0.06 0.03 -0.07 0.01 0.00 0.02 60 8 0.00 0.00 -0.01 0.02 -0.01 0.03 0.00 0.00 0.00 61 6 -0.02 0.01 -0.02 0.08 -0.03 0.11 -0.01 0.00 -0.02 62 1 0.02 0.04 0.06 -0.11 -0.21 -0.37 0.02 0.04 0.07 63 1 -0.01 0.01 0.08 0.03 -0.06 -0.43 0.00 0.01 0.08 64 1 0.06 -0.09 -0.07 -0.32 0.48 0.39 0.06 -0.08 -0.07 65 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.00 66 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.06 0.02 67 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 68 6 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.08 -0.01 69 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.05 -0.02 70 1 -0.04 0.02 0.07 -0.01 0.02 0.03 0.01 0.08 0.04 71 1 0.10 0.11 -0.13 -0.04 -0.05 0.07 -0.30 -0.34 0.43 72 1 0.09 0.09 -0.08 -0.01 0.00 0.01 -0.17 -0.12 0.15 73 1 0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.04 0.00 74 1 -0.08 -0.02 0.03 0.01 -0.02 0.00 0.15 -0.05 -0.04 75 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 76 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 77 1 -0.03 -0.07 0.02 0.01 0.01 0.00 0.07 0.14 -0.03 78 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 79 1 0.06 0.14 0.10 -0.03 -0.06 -0.04 -0.18 -0.42 -0.31 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 81 1 0.07 0.02 -0.09 -0.02 -0.01 0.02 -0.15 -0.04 0.20 82 6 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.01 -0.01 0.00 83 8 0.00 0.09 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.01 84 8 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 85 1 0.00 0.00 0.00 0.01 0.03 0.02 -0.02 -0.03 -0.02 86 6 0.00 -0.13 0.05 0.00 -0.03 0.01 0.00 -0.03 0.02 87 1 -0.07 0.26 0.61 -0.02 0.06 0.14 -0.02 0.06 0.15 88 1 0.15 0.12 -0.42 0.04 0.03 -0.10 0.04 0.03 -0.12 89 1 -0.06 0.20 -0.32 -0.01 0.05 -0.08 -0.02 0.05 -0.08 160 161 162 A A A Frequencies -- 1230.2376 1239.6974 1242.7608 Red. masses -- 1.1384 1.3233 1.6398 Frc consts -- 1.0151 1.1982 1.4922 IR Inten -- 12.9026 17.2280 63.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 -0.30 0.30 0.06 -0.03 -0.05 -0.03 0.02 0.02 7 1 0.39 -0.36 0.00 -0.03 -0.01 -0.02 0.01 0.02 0.01 8 1 0.01 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 -0.04 -0.02 -0.14 0.02 -0.01 -0.07 -0.02 0.01 0.04 10 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.28 0.08 0.00 -0.05 0.02 0.00 0.03 -0.01 14 8 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.51 0.15 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.04 -0.06 0.04 0.03 0.03 -0.02 0.00 -0.01 0.01 21 1 0.00 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.00 0.01 22 1 0.06 0.07 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 23 6 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 -0.02 -0.02 24 6 0.00 0.00 0.00 0.01 -0.05 0.01 -0.03 0.01 -0.01 25 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 26 6 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 27 6 0.00 0.00 -0.01 -0.01 0.04 -0.04 0.00 -0.03 0.01 28 1 0.00 0.01 0.00 0.06 -0.15 0.07 0.05 -0.25 0.06 29 1 0.02 0.00 -0.01 0.45 0.14 0.10 -0.25 -0.04 0.02 30 1 -0.01 0.01 0.01 -0.09 0.35 -0.10 0.07 -0.17 0.04 31 1 0.02 0.01 -0.04 -0.03 -0.23 -0.10 0.05 0.06 -0.02 32 1 0.00 0.00 0.00 0.04 -0.07 0.02 -0.10 0.03 -0.04 33 8 0.00 0.00 0.00 -0.02 0.03 -0.03 0.01 -0.01 0.01 34 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.01 -0.03 -0.03 0.17 0.03 0.03 -0.13 37 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 38 1 0.01 0.02 -0.02 0.12 0.18 -0.08 -0.06 -0.10 0.05 39 6 0.00 0.00 0.00 0.01 0.04 0.03 0.04 0.15 0.07 40 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.08 0.00 -0.05 41 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.08 -0.03 0.03 42 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.00 44 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 -0.01 0.01 47 1 0.00 0.00 0.00 0.05 -0.06 0.02 -0.02 0.02 0.00 48 1 0.00 0.00 0.00 0.27 0.10 0.13 -0.10 -0.04 -0.05 49 1 0.00 0.00 0.00 -0.14 0.23 0.06 0.05 -0.07 -0.02 50 1 0.00 0.00 0.00 -0.05 -0.17 -0.14 0.03 0.04 0.02 51 1 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 0.01 0.01 52 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 53 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 55 1 0.00 0.00 0.00 -0.01 -0.15 0.13 0.00 0.06 -0.06 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.04 0.16 0.01 0.00 -0.04 0.00 58 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 62 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 63 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.03 64 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.03 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 71 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.02 72 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.01 0.01 0.01 74 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 -0.02 -0.01 -0.12 -0.25 -0.12 -0.34 -0.68 -0.33 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1246.4829 1262.3640 1275.0750 Red. masses -- 1.2993 1.5708 1.4289 Frc consts -- 1.1894 1.4748 1.3687 IR Inten -- 5.1527 76.8039 95.7753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.02 0.01 -0.08 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.02 -0.13 -0.05 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 0.00 6 1 -0.06 0.04 0.04 -0.40 0.38 0.23 0.00 0.00 0.00 7 1 0.02 0.02 0.02 0.15 0.19 0.17 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 -0.04 -0.21 0.00 0.00 0.00 9 1 -0.02 0.01 0.06 -0.05 0.04 0.16 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 13 1 -0.01 0.06 -0.02 -0.08 0.54 -0.12 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.04 0.06 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 0.00 0.00 17 8 0.00 0.00 0.01 -0.01 -0.02 0.06 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 20 1 -0.02 -0.02 0.01 -0.09 -0.14 0.08 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.01 -0.04 0.10 0.00 0.00 0.00 22 1 0.02 0.02 0.00 0.07 0.11 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 -0.04 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 28 1 -0.04 0.08 -0.04 0.04 -0.06 0.04 0.00 0.01 0.00 29 1 -0.29 -0.11 -0.10 0.15 0.04 0.04 0.01 0.00 0.00 30 1 0.06 -0.24 0.06 -0.03 0.04 -0.01 0.00 0.01 0.00 31 1 0.02 0.18 0.06 -0.06 -0.11 0.01 0.00 0.01 0.00 32 1 -0.06 0.08 -0.04 0.02 -0.02 0.01 0.00 0.00 0.00 33 8 0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.03 -0.06 -0.01 -0.01 0.05 0.00 0.00 0.01 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 -0.14 0.06 0.01 0.00 0.00 0.00 0.01 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 0.08 -0.05 0.07 0.00 -0.01 -0.01 -0.01 0.01 0.00 48 1 0.42 0.15 0.21 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 49 1 -0.19 0.36 0.08 0.00 -0.02 0.00 -0.01 0.00 0.00 50 1 -0.01 -0.21 -0.23 -0.01 0.00 0.01 0.00 -0.02 -0.02 51 1 0.03 -0.06 -0.05 0.00 0.00 0.00 0.02 -0.01 -0.01 52 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.02 -0.23 0.20 0.00 0.01 -0.01 0.00 0.03 -0.01 56 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.12 0.19 0.05 -0.01 0.00 -0.01 0.00 0.01 0.00 58 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 63 1 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 64 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.05 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 68 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.04 69 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.07 -0.06 -0.08 70 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.16 0.08 0.17 71 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.03 -0.33 72 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.23 -0.31 0.29 73 1 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.43 0.18 0.45 74 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.14 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 77 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.13 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.15 0.11 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 81 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 -0.05 0.17 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.08 83 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.01 0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 88 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.07 89 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.04 166 167 168 A A A Frequencies -- 1280.7649 1286.5173 1297.9296 Red. masses -- 1.2015 1.2599 1.2524 Frc consts -- 1.1612 1.2286 1.2431 IR Inten -- 28.4853 7.1923 8.1905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.07 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.07 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 27 6 -0.03 -0.08 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 28 1 -0.07 0.43 -0.15 0.01 0.06 -0.01 0.00 0.00 0.00 29 1 0.11 -0.04 -0.10 0.01 0.01 0.01 0.00 0.00 0.00 30 1 0.20 0.38 -0.12 0.04 0.10 -0.03 0.00 0.00 0.00 31 1 0.13 0.60 -0.02 0.03 0.13 -0.02 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.05 -0.01 0.03 0.00 0.00 0.00 33 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.03 0.12 0.00 -0.01 -0.02 0.00 0.00 0.00 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.15 0.23 -0.09 0.04 0.06 -0.03 0.00 0.00 0.00 39 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 0.06 0.01 0.00 0.00 0.00 46 6 0.00 0.02 0.01 0.00 -0.09 -0.04 0.00 0.00 0.00 47 1 0.02 -0.05 -0.02 -0.09 0.35 0.17 0.03 -0.05 -0.01 48 1 -0.08 -0.03 -0.02 0.31 0.11 0.04 0.01 0.01 0.00 49 1 -0.02 -0.02 0.00 0.12 -0.04 -0.02 0.00 0.00 0.00 50 1 0.03 -0.06 -0.09 -0.08 0.38 0.45 0.01 0.00 -0.01 51 1 -0.01 0.01 0.02 0.03 -0.06 -0.09 -0.01 0.00 0.01 52 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 55 1 0.01 0.08 -0.07 -0.03 -0.34 0.29 0.00 0.00 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 57 1 0.00 0.05 -0.01 -0.08 -0.22 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 0.01 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.02 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.06 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.02 69 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.01 -0.02 70 1 0.01 0.00 -0.01 -0.04 0.01 0.05 -0.27 0.01 0.26 71 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.07 0.48 0.22 72 1 0.01 0.01 -0.01 0.00 0.00 0.01 0.09 0.35 -0.07 73 1 0.03 0.00 -0.01 -0.09 0.01 0.00 -0.28 0.13 0.27 74 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.19 0.11 -0.11 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.16 -0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.26 -0.19 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 -0.16 82 6 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 85 1 -0.05 -0.11 -0.06 -0.01 -0.04 -0.03 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 88 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 169 170 171 A A A Frequencies -- 1305.0359 1307.6457 1310.1873 Red. masses -- 2.5782 2.0720 2.6694 Frc consts -- 2.5870 2.0875 2.6998 IR Inten -- 79.7155 197.3569 257.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.10 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 -0.08 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.09 6 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.12 0.29 -0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.07 0.06 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.07 0.04 0.44 9 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.10 0.01 0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 13 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 0.38 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.17 0.28 0.08 16 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.04 0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 -0.14 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.07 20 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.20 0.28 -0.18 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.13 -0.18 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.02 29 1 0.02 0.00 -0.02 -0.03 0.01 0.04 0.02 0.01 0.02 30 1 0.01 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.01 31 1 0.00 -0.02 -0.01 0.01 0.04 0.00 -0.06 0.01 0.08 32 1 0.04 0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 -0.03 0.04 0.01 0.02 0.00 0.00 0.00 43 6 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 44 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.01 -0.04 0.02 -0.02 0.07 0.00 0.00 0.01 0.00 46 6 0.00 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 47 1 -0.02 0.34 0.26 0.06 -0.42 -0.30 0.00 -0.04 -0.03 48 1 -0.02 -0.03 0.06 0.29 0.15 -0.03 0.02 0.01 0.00 49 1 -0.05 0.25 0.07 0.16 -0.15 -0.07 0.01 -0.02 -0.01 50 1 -0.08 0.14 0.19 0.08 0.04 -0.04 0.00 0.00 0.00 51 1 0.07 0.03 0.03 0.04 -0.01 -0.03 0.00 0.00 0.00 52 8 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 54 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.06 -0.02 -0.02 -0.21 0.20 0.00 -0.02 0.02 56 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.06 0.16 0.02 -0.06 -0.18 -0.01 -0.01 -0.02 0.00 58 6 0.02 -0.02 -0.11 -0.02 0.06 0.19 0.00 0.00 0.01 59 8 0.01 0.02 0.06 -0.01 -0.03 -0.10 0.00 0.00 -0.01 60 8 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 61 6 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.00 0.00 0.00 62 1 0.00 0.02 0.07 0.01 -0.05 -0.13 0.00 0.00 -0.01 63 1 0.00 0.05 0.07 0.00 -0.08 -0.13 0.00 -0.01 -0.01 64 1 -0.02 0.04 0.01 0.05 -0.07 -0.02 0.00 0.00 0.00 65 6 -0.04 -0.06 -0.05 -0.05 -0.01 0.02 -0.01 0.00 0.00 66 6 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 67 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 68 6 -0.01 -0.02 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 69 6 0.00 0.03 0.00 0.02 0.00 -0.04 0.00 0.00 -0.01 70 1 0.31 -0.03 -0.39 0.30 0.00 -0.35 0.03 0.00 -0.03 71 1 0.05 0.17 0.05 0.03 0.03 -0.04 0.00 0.00 0.00 72 1 0.13 0.08 -0.15 0.04 -0.12 -0.08 0.00 -0.01 -0.01 73 1 0.16 0.01 -0.02 0.02 0.02 0.03 0.00 0.00 0.01 74 1 0.11 0.02 -0.06 0.06 0.01 -0.04 0.00 0.00 0.00 75 8 0.00 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 0.09 -0.02 0.03 0.06 -0.01 0.00 0.00 0.00 78 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 -0.06 -0.04 -0.03 -0.06 -0.05 0.00 -0.01 -0.01 80 8 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 81 1 0.06 0.00 -0.09 0.09 0.05 -0.11 0.01 0.00 -0.01 82 6 0.00 -0.07 0.27 0.01 -0.03 0.10 0.00 0.00 0.01 83 8 0.01 0.06 -0.12 0.00 0.03 -0.05 0.00 0.00 0.00 84 8 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 85 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 86 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 0.00 0.00 87 1 0.00 -0.08 -0.09 0.00 -0.03 -0.03 0.00 0.00 0.00 88 1 0.00 0.03 -0.19 0.01 0.02 -0.07 0.00 0.00 0.00 89 1 0.04 0.04 -0.15 0.01 0.02 -0.07 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1315.6151 1318.1200 1323.1036 Red. masses -- 1.9057 1.5116 1.3831 Frc consts -- 1.9434 1.5474 1.4265 IR Inten -- 69.4206 115.7441 63.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.05 -0.07 0.11 7 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.05 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.06 9 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.16 0.02 0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.11 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 24 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.04 0.00 26 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.06 0.09 -0.09 27 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 28 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.07 0.21 -0.08 29 1 0.05 -0.01 -0.04 0.10 0.00 -0.04 0.53 0.07 0.01 30 1 0.02 -0.02 0.00 0.03 -0.05 0.01 0.06 -0.33 0.05 31 1 0.00 -0.01 0.00 0.00 0.04 0.02 -0.03 0.13 0.09 32 1 0.01 0.02 0.00 0.02 0.05 0.01 0.10 -0.01 0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.03 -0.01 0.00 0.05 -0.06 -0.07 0.25 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 38 1 -0.01 -0.02 0.01 -0.03 -0.06 0.03 -0.24 -0.41 0.22 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.00 0.00 0.01 43 6 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 6 0.00 -0.05 0.01 -0.02 -0.09 0.05 0.00 0.01 0.00 46 6 0.00 0.01 0.00 -0.01 -0.04 -0.06 0.00 0.00 0.00 47 1 0.02 0.09 0.09 0.06 0.02 0.03 -0.02 0.00 -0.02 48 1 -0.17 -0.09 0.00 -0.10 0.02 -0.17 0.02 0.00 0.00 49 1 -0.05 0.17 0.05 0.01 0.54 0.14 0.00 -0.14 -0.02 50 1 -0.01 0.05 0.05 -0.01 0.36 0.29 -0.03 -0.03 0.01 51 1 -0.09 -0.04 -0.08 0.03 0.01 -0.01 -0.02 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 53 8 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 55 1 0.01 0.07 -0.06 0.01 0.07 -0.07 0.00 -0.03 0.03 56 8 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 57 1 0.07 0.19 0.02 0.18 0.47 0.05 -0.06 -0.05 -0.03 58 6 0.01 0.00 -0.02 0.00 0.05 0.12 0.00 -0.01 -0.01 59 8 0.00 0.00 0.01 -0.01 -0.02 -0.06 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.01 -0.03 -0.08 0.00 0.00 0.01 63 1 0.00 0.01 0.01 0.00 -0.05 -0.08 0.00 0.01 0.01 64 1 0.00 0.01 0.00 0.04 -0.05 -0.02 -0.01 0.01 0.00 65 6 -0.10 0.07 0.15 0.02 -0.01 -0.02 0.00 0.00 0.00 66 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 69 6 0.05 -0.01 -0.12 -0.01 -0.01 0.02 0.00 0.00 0.00 70 1 0.52 0.06 -0.51 -0.13 0.00 0.15 0.00 0.00 0.00 71 1 0.05 0.17 -0.01 -0.01 -0.08 -0.03 0.00 0.01 0.01 72 1 0.01 0.05 0.01 -0.04 -0.08 0.02 0.00 0.02 0.00 73 1 -0.34 0.13 0.13 0.11 -0.02 0.02 -0.01 0.00 -0.02 74 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 75 8 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 78 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.05 -0.11 -0.09 0.01 0.03 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.01 -0.06 0.01 0.02 0.00 -0.01 -0.01 0.01 82 6 0.05 0.03 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.01 83 8 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 84 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 -0.12 -0.06 86 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 89 1 -0.02 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1326.7794 1335.5455 1336.7075 Red. masses -- 1.2636 1.4031 1.3316 Frc consts -- 1.3106 1.4746 1.4019 IR Inten -- 49.3194 25.2375 58.9055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.11 0.06 -0.08 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.29 -0.03 0.42 -0.02 0.00 0.03 7 1 0.00 0.00 0.00 -0.09 0.42 0.23 0.01 0.06 0.04 8 1 0.00 0.00 -0.01 0.03 0.01 0.14 0.01 0.00 0.03 9 1 0.01 0.00 -0.03 -0.34 0.02 0.11 -0.04 0.00 -0.01 10 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.04 -0.32 0.08 0.00 -0.02 0.01 14 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.09 -0.16 -0.04 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.05 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 23 6 0.02 -0.05 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.02 -0.02 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.09 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 27 6 -0.03 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 -0.11 0.35 -0.13 0.23 -0.06 0.11 -0.01 -0.01 0.00 29 1 -0.29 0.23 0.59 -0.13 0.00 0.04 -0.02 -0.01 -0.01 30 1 -0.40 0.01 0.08 -0.05 0.14 -0.02 0.00 0.02 0.00 31 1 -0.01 0.03 -0.03 -0.06 0.09 0.11 -0.01 -0.01 0.01 32 1 0.02 -0.14 0.02 0.02 -0.10 0.00 -0.02 0.02 -0.01 33 8 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.07 0.08 -0.27 0.01 0.01 -0.06 0.00 0.00 0.00 37 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.06 -0.07 0.02 0.04 0.07 -0.03 0.01 0.02 -0.01 39 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.06 -0.04 -0.09 48 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.02 -0.05 49 1 0.02 0.11 0.01 -0.01 0.01 0.00 0.04 0.04 0.00 50 1 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.03 0.02 -0.02 51 1 0.00 0.00 0.01 0.03 0.01 0.01 -0.22 -0.11 -0.15 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.07 0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.04 0.04 0.02 0.00 -0.01 0.00 0.03 0.06 0.01 58 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 63 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 68 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.09 -0.03 69 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.02 70 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.07 0.07 -0.03 71 1 0.00 0.01 0.01 0.01 0.00 -0.02 -0.13 -0.05 0.26 72 1 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.10 0.45 0.20 73 1 -0.01 0.00 0.00 0.04 0.00 0.03 -0.42 0.00 -0.31 74 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.15 -0.17 0.12 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 77 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.08 -0.18 0.05 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 81 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.20 -0.04 0.25 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 -0.07 -0.17 -0.08 0.02 0.04 0.02 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 178 179 180 A A A Frequencies -- 1339.0718 1341.4767 1346.8191 Red. masses -- 1.3445 1.3801 1.4532 Frc consts -- 1.4204 1.4632 1.5531 IR Inten -- 77.2704 50.9295 101.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 0.09 -0.02 -0.01 -0.02 0.00 0.00 2 6 0.01 -0.01 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.01 -0.05 -0.02 0.03 0.01 0.00 -0.01 4 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 5 6 0.02 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 6 1 -0.03 -0.04 0.07 0.16 -0.01 -0.21 -0.03 0.00 0.03 7 1 -0.26 -0.38 -0.33 0.21 0.05 0.11 -0.04 -0.03 -0.03 8 1 -0.06 -0.03 -0.41 0.03 0.03 0.26 -0.01 -0.01 -0.06 9 1 0.20 0.01 0.36 -0.11 0.01 -0.16 0.03 0.00 0.03 10 8 0.03 -0.02 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 11 8 -0.02 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 12 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.06 0.03 0.00 0.12 -0.04 0.00 -0.01 0.00 14 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.04 -0.03 0.04 0.07 0.03 0.00 -0.01 0.00 16 6 0.01 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.00 0.01 17 8 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.02 0.02 -0.01 -0.05 -0.05 0.03 0.01 0.01 -0.01 21 1 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.00 0.01 0.00 22 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 23 6 -0.06 0.00 0.00 -0.08 0.00 -0.01 0.03 0.01 0.00 24 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 26 6 0.01 -0.01 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 27 6 0.03 0.01 0.00 0.03 -0.01 0.01 -0.02 -0.02 0.00 28 1 0.44 0.02 0.18 0.61 -0.01 0.25 -0.18 -0.08 -0.06 29 1 -0.02 0.00 0.01 -0.01 0.01 0.04 -0.01 0.03 0.07 30 1 -0.05 0.00 0.01 -0.09 0.02 0.01 -0.04 0.00 0.01 31 1 -0.07 0.10 0.14 -0.08 0.26 0.21 0.07 0.02 -0.10 32 1 0.05 -0.15 0.01 0.12 -0.28 0.02 0.02 -0.03 0.01 33 8 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 0.01 -0.05 -0.08 0.04 -0.01 -0.01 0.00 39 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 40 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 41 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.07 -0.07 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.04 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.00 -0.01 46 6 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.03 47 1 0.03 -0.03 0.00 0.08 -0.01 0.07 0.30 0.07 0.34 48 1 0.00 0.00 -0.01 -0.04 -0.04 0.06 -0.22 -0.27 0.39 49 1 0.00 0.00 0.00 -0.07 -0.04 0.01 -0.37 -0.17 0.04 50 1 -0.03 -0.02 0.01 -0.09 -0.05 0.04 -0.24 -0.10 0.14 51 1 -0.01 -0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.17 -0.24 52 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.06 -0.16 -0.02 58 6 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.05 0.09 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 62 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.06 63 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.05 64 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 -0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 71 1 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.04 0.00 72 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 73 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 -0.05 74 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 -0.03 -0.02 0.02 0.04 0.01 0.02 0.05 0.03 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1354.1178 1357.4320 1360.9263 Red. masses -- 1.5891 1.3851 1.3913 Frc consts -- 1.7168 1.5037 1.5183 IR Inten -- 65.7611 103.6119 22.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 7 1 0.03 0.06 0.04 0.02 0.04 0.03 -0.01 -0.04 -0.02 8 1 0.01 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 9 1 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 -0.05 -0.09 0.02 -0.01 -0.03 0.01 0.00 0.01 0.00 24 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 25 6 0.03 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 26 6 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 27 6 0.07 0.10 -0.01 0.02 0.03 0.00 0.00 -0.01 0.00 28 1 0.11 0.42 -0.03 0.00 0.14 -0.02 0.00 -0.05 0.01 29 1 -0.05 -0.09 -0.18 0.01 -0.03 -0.08 0.00 0.01 0.04 30 1 0.14 -0.03 -0.03 0.09 -0.03 -0.01 -0.05 0.02 0.00 31 1 -0.22 -0.30 0.25 -0.04 -0.13 0.03 0.00 0.07 0.02 32 1 -0.28 0.26 -0.10 -0.03 0.08 0.00 -0.02 -0.02 -0.01 33 8 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 34 8 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.02 0.06 0.00 0.00 -0.01 -0.01 0.00 0.02 37 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.05 0.07 -0.04 0.02 0.02 -0.01 -0.01 -0.01 0.01 39 6 -0.02 -0.07 -0.05 -0.01 -0.03 -0.02 0.00 0.02 0.01 40 8 0.02 0.06 0.02 0.01 0.02 0.01 0.00 -0.01 0.00 41 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 -0.01 0.00 -0.05 -0.02 -0.05 0.06 0.02 0.04 43 6 0.02 0.00 0.03 -0.03 0.00 -0.05 -0.01 -0.02 -0.02 44 6 0.00 0.00 -0.02 -0.02 0.01 0.02 -0.02 0.01 -0.04 45 6 0.04 0.00 0.00 -0.02 0.01 0.00 0.06 0.01 0.01 46 6 -0.03 -0.02 0.00 0.04 0.01 0.03 -0.05 -0.03 -0.04 47 1 -0.06 0.06 -0.01 0.36 -0.08 0.28 -0.34 0.09 -0.27 48 1 -0.11 -0.15 0.20 0.14 0.16 -0.16 -0.03 -0.16 0.39 49 1 -0.18 -0.04 0.03 0.15 -0.03 -0.04 -0.24 0.01 0.06 50 1 0.08 0.08 -0.01 -0.17 -0.12 0.10 0.20 0.21 -0.06 51 1 -0.05 -0.10 -0.13 0.28 0.14 0.17 0.16 0.05 0.09 52 8 -0.01 0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 53 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 54 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 55 1 0.00 -0.03 0.03 0.00 0.06 -0.05 0.01 0.05 -0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 57 1 -0.02 -0.02 -0.01 -0.03 -0.07 0.00 -0.02 -0.01 -0.01 58 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.01 66 6 -0.02 -0.02 0.00 0.08 0.06 0.01 0.07 0.06 0.01 67 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 68 6 0.00 0.01 0.00 -0.02 -0.02 0.02 -0.03 0.00 0.02 69 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.02 70 1 -0.04 -0.03 0.00 0.10 0.16 0.06 0.08 0.18 0.10 71 1 0.03 -0.01 -0.05 -0.10 0.02 0.17 -0.09 0.02 0.15 72 1 0.02 -0.05 -0.03 0.00 0.08 0.01 0.05 -0.02 -0.07 73 1 -0.03 -0.02 -0.05 0.14 0.06 0.19 0.13 0.04 0.16 74 1 0.07 0.01 -0.04 -0.33 -0.04 0.18 -0.34 0.00 0.18 75 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 76 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 77 1 0.03 0.06 -0.01 -0.13 -0.23 0.05 -0.12 -0.21 0.05 78 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 79 1 0.01 0.02 0.01 -0.05 -0.09 -0.07 -0.06 -0.12 -0.09 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 81 1 0.01 0.00 -0.02 0.03 0.02 -0.03 0.08 0.02 -0.10 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.12 -0.30 -0.13 -0.05 -0.11 -0.05 0.02 0.05 0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 184 185 186 A A A Frequencies -- 1367.5308 1372.5820 1375.0870 Red. masses -- 1.3104 1.3349 1.2948 Frc consts -- 1.4438 1.4818 1.4425 IR Inten -- 120.0192 10.8873 22.7741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 5 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.07 -0.04 0.01 0.01 -0.01 -0.01 0.00 0.01 7 1 0.11 0.37 0.23 0.01 0.04 0.02 -0.01 -0.04 -0.02 8 1 -0.02 -0.05 -0.20 0.00 0.00 -0.02 0.00 0.00 0.02 9 1 0.50 -0.07 -0.18 0.04 0.00 0.00 -0.03 0.00 -0.01 10 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.08 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 14 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.08 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 16 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.01 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 26 6 0.00 0.02 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 27 6 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.26 0.09 0.07 0.02 0.02 0.00 -0.01 0.05 -0.01 29 1 0.02 -0.04 -0.08 0.01 0.00 -0.01 0.01 0.01 0.03 30 1 -0.05 -0.14 0.04 -0.01 -0.01 0.00 0.16 -0.04 -0.02 31 1 0.30 -0.09 -0.40 0.01 0.00 -0.01 -0.01 -0.08 0.00 32 1 0.07 -0.12 0.01 -0.04 0.02 -0.01 0.22 -0.24 0.05 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 0.04 0.00 -0.01 0.01 0.01 0.01 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 39 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.04 -0.07 43 6 0.00 0.00 0.01 -0.03 -0.03 -0.07 -0.01 0.01 0.01 44 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.01 -0.01 -0.01 45 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.02 0.02 -0.01 46 6 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.08 0.00 0.06 47 1 -0.02 -0.01 -0.03 -0.09 0.04 -0.07 0.07 0.31 0.28 48 1 -0.02 -0.02 0.03 0.11 0.00 0.21 0.02 0.01 -0.04 49 1 -0.04 -0.01 0.01 -0.06 -0.01 0.02 0.18 -0.03 -0.05 50 1 0.05 0.04 -0.02 -0.05 0.04 0.07 0.61 0.14 -0.42 51 1 -0.02 -0.02 -0.03 0.44 0.18 0.25 0.14 -0.04 -0.10 52 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.01 53 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 1 0.00 -0.01 0.01 0.02 0.12 -0.12 0.00 -0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.02 0.00 -0.03 -0.06 -0.01 0.00 0.03 0.00 58 6 0.00 0.00 0.00 0.00 0.01 0.03 0.01 0.02 0.03 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.03 63 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 64 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.02 65 6 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 68 6 -0.01 0.00 0.00 0.06 -0.06 -0.02 0.01 -0.01 0.00 69 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.01 0.00 0.00 70 1 0.00 0.02 0.02 -0.02 -0.25 -0.19 0.01 0.00 -0.01 71 1 0.00 -0.01 0.00 0.03 0.09 0.02 0.00 0.02 0.00 72 1 0.01 -0.02 -0.02 -0.17 0.29 0.29 -0.03 0.03 0.05 73 1 -0.01 0.00 -0.01 0.13 0.04 0.12 0.05 0.01 0.04 74 1 -0.02 0.00 0.01 0.22 -0.04 -0.09 0.01 0.00 -0.01 75 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.00 0.04 0.07 -0.02 0.01 0.01 0.00 78 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 -0.01 0.05 0.11 0.08 0.01 0.01 0.01 80 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 81 1 0.02 0.00 -0.02 -0.21 -0.05 0.27 -0.03 0.00 0.03 82 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 1 -0.03 -0.07 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1377.5961 1386.6149 1388.8973 Red. masses -- 1.4781 1.2786 1.4394 Frc consts -- 1.6527 1.4485 1.6360 IR Inten -- 11.6758 3.4239 36.2677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.02 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.04 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.20 0.01 -0.16 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 0.17 0.42 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.04 -0.16 0.00 0.00 -0.01 0.00 0.00 0.02 9 1 0.15 0.04 0.50 0.01 0.00 -0.02 -0.02 0.01 0.04 10 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.20 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.17 -0.09 -0.04 0.01 0.02 0.00 -0.02 -0.05 0.01 29 1 0.02 0.06 0.10 0.00 -0.01 -0.01 0.00 0.01 0.03 30 1 0.04 0.01 0.00 -0.02 -0.01 0.01 0.04 0.01 -0.01 31 1 -0.21 0.07 0.28 0.00 0.00 0.00 0.00 0.01 -0.01 32 1 0.00 0.05 0.01 -0.06 0.01 -0.02 0.11 0.01 0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.01 0.03 -0.04 -0.02 -0.07 0.10 0.04 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 45 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 -0.01 46 6 0.00 0.00 0.01 0.02 0.02 0.01 -0.04 -0.05 -0.03 47 1 -0.01 0.04 0.02 -0.21 0.18 -0.05 0.45 -0.42 0.08 48 1 0.00 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 0.01 49 1 0.03 0.01 -0.01 0.13 0.00 -0.02 -0.29 0.01 0.05 50 1 0.02 -0.01 -0.03 -0.14 -0.15 0.00 0.27 0.32 0.03 51 1 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.15 0.00 0.01 52 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 -0.01 58 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 -0.04 -0.05 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 60 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 62 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.02 0.05 63 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.04 0.04 64 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.05 0.05 0.03 65 6 0.00 0.00 0.00 -0.04 -0.05 -0.04 -0.02 -0.03 -0.02 66 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.04 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 68 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.02 0.00 69 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 0.00 70 1 0.00 0.01 0.01 0.34 0.71 0.30 0.18 0.35 0.14 71 1 0.00 0.00 0.00 0.06 0.14 -0.04 0.02 -0.06 -0.04 72 1 0.00 -0.01 -0.01 -0.04 -0.01 0.08 0.00 0.07 0.01 73 1 0.00 0.00 0.00 0.06 -0.01 -0.05 -0.03 0.01 -0.04 74 1 -0.01 0.00 0.00 0.05 0.11 -0.07 0.14 -0.05 -0.07 75 8 0.00 0.00 0.00 0.04 -0.03 0.02 0.02 -0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 77 1 0.00 0.00 0.00 0.09 0.16 -0.04 0.05 0.08 -0.02 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 79 1 0.00 0.00 0.00 0.03 0.06 0.05 0.04 0.08 0.06 80 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.08 -0.03 0.10 -0.03 0.00 0.03 82 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 83 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 85 1 0.02 0.05 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 88 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 190 191 192 A A A Frequencies -- 1393.3059 1396.3143 1398.0116 Red. masses -- 1.4531 1.3662 1.7134 Frc consts -- 1.6620 1.5694 1.9731 IR Inten -- 51.8574 6.6592 179.9594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.08 9 1 0.04 -0.01 -0.07 0.01 0.00 -0.01 0.02 -0.01 -0.10 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.07 0.02 0.00 -0.01 0.00 0.02 -0.11 0.02 24 6 -0.01 0.07 0.02 -0.01 0.03 0.01 0.03 0.03 0.02 25 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.03 0.02 0.00 0.07 26 6 -0.07 0.02 0.01 -0.03 0.01 0.01 0.04 0.00 -0.02 27 6 0.03 0.04 0.01 0.01 0.01 0.00 0.00 0.03 -0.01 28 1 -0.04 0.20 -0.06 -0.02 0.03 -0.01 -0.04 0.27 -0.09 29 1 0.02 0.04 0.11 0.01 0.03 0.06 -0.06 -0.12 -0.14 30 1 0.53 -0.13 -0.04 0.24 -0.04 -0.02 -0.38 -0.04 0.07 31 1 -0.07 -0.21 0.06 -0.01 -0.06 0.01 -0.10 -0.05 0.11 32 1 0.21 -0.43 0.05 0.11 -0.14 0.03 -0.41 -0.28 -0.20 33 8 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.02 -0.01 34 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 35 8 0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 -0.03 36 1 0.05 0.05 -0.18 0.03 0.03 -0.10 -0.08 -0.07 0.33 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.04 0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 39 6 0.02 0.06 0.01 0.00 0.01 0.00 0.05 0.14 0.03 40 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.03 41 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 42 6 0.00 0.01 0.01 0.00 0.03 0.04 -0.01 0.01 0.00 43 6 0.00 -0.01 -0.03 0.01 0.02 0.06 0.00 0.01 -0.01 44 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.04 45 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 46 6 0.03 0.01 -0.03 0.01 0.00 -0.02 -0.02 -0.02 0.00 47 1 -0.06 -0.07 -0.11 0.02 -0.16 -0.09 0.09 -0.02 0.06 48 1 0.02 -0.03 0.14 -0.06 -0.01 -0.10 0.01 0.09 -0.21 49 1 -0.02 0.05 0.02 -0.07 0.02 0.01 -0.12 0.00 0.01 50 1 -0.20 -0.04 0.13 -0.09 -0.01 0.07 0.06 0.08 0.03 51 1 -0.12 0.11 0.20 0.12 -0.20 -0.35 -0.02 0.00 -0.03 52 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 53 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 1 0.01 0.03 -0.03 -0.01 -0.04 0.04 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.03 -0.01 0.02 0.02 0.01 0.01 -0.05 -0.05 -0.02 58 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.01 63 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 67 6 0.01 0.02 0.00 -0.04 -0.07 0.00 0.00 -0.01 0.00 68 6 -0.03 -0.01 0.00 0.08 0.03 -0.01 0.01 0.00 0.00 69 6 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.01 0.00 0.00 70 1 0.00 0.04 0.03 -0.01 -0.08 -0.05 0.01 0.00 -0.01 71 1 -0.02 -0.16 -0.04 0.06 0.46 0.09 0.01 0.06 0.01 72 1 0.05 0.04 -0.08 -0.13 -0.15 0.21 -0.02 -0.01 0.03 73 1 -0.12 0.00 -0.07 0.24 -0.02 0.07 0.03 0.00 0.01 74 1 0.07 -0.09 -0.02 -0.24 0.31 0.06 -0.03 0.03 0.01 75 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 0.01 0.02 0.01 -0.02 -0.06 -0.04 0.00 0.00 0.00 80 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 81 1 0.06 0.02 -0.07 -0.16 -0.06 0.19 -0.02 0.00 0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.05 0.11 0.04 0.01 0.01 0.00 0.12 0.30 0.12 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1403.0531 1407.6377 1411.7417 Red. masses -- 1.5050 1.2885 1.6152 Frc consts -- 1.7455 1.5043 1.8966 IR Inten -- 7.4385 8.3446 73.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 2 6 0.03 0.00 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.04 3 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.00 -0.11 0.07 0.00 0.01 0.00 -0.02 -0.06 0.06 7 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 8 1 0.03 0.03 0.22 0.00 0.00 -0.01 0.02 0.02 0.12 9 1 -0.07 0.06 0.53 0.00 0.00 -0.02 0.12 0.01 0.23 10 8 -0.05 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 11 8 0.02 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 0.02 0.00 0.00 0.00 0.01 0.00 -0.05 -0.09 -0.02 24 6 0.00 0.06 0.00 0.00 -0.01 -0.01 -0.02 -0.10 -0.03 25 6 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.03 -0.03 26 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 27 6 -0.06 0.04 0.04 0.00 0.00 0.00 -0.02 0.04 0.04 28 1 0.00 0.12 -0.04 0.00 -0.02 0.00 0.27 0.25 0.02 29 1 -0.11 -0.14 -0.20 0.00 0.00 0.00 0.05 0.10 0.09 30 1 -0.01 0.12 -0.08 -0.03 0.00 0.01 0.01 -0.05 0.01 31 1 0.26 -0.20 -0.44 -0.01 0.02 0.02 0.15 -0.08 -0.21 32 1 -0.04 -0.37 -0.07 0.05 0.05 0.02 0.17 0.55 0.13 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 -0.03 -0.03 0.12 0.00 0.00 0.00 0.05 0.05 -0.18 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.06 0.04 0.00 0.01 0.00 -0.01 0.00 0.00 39 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.04 0.11 0.02 40 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.01 0.01 43 6 0.00 0.00 -0.01 0.01 -0.02 -0.07 0.00 0.00 0.02 44 6 0.00 0.00 0.01 -0.02 0.02 0.00 0.01 0.00 -0.02 45 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 46 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 47 1 -0.03 0.01 -0.02 0.10 0.02 0.08 0.03 -0.04 0.00 48 1 0.00 0.01 -0.02 0.04 0.00 0.11 -0.01 -0.05 0.08 49 1 -0.03 0.01 0.01 -0.08 -0.03 0.01 0.10 -0.02 -0.02 50 1 -0.06 0.00 0.05 0.10 0.08 -0.01 0.03 -0.02 -0.04 51 1 -0.04 0.03 0.05 -0.29 0.22 0.39 0.13 -0.06 -0.10 52 8 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.01 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.04 0.01 58 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 63 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 64 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 65 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.03 -0.06 -0.04 0.01 -0.02 -0.02 67 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.01 0.02 0.02 68 6 0.00 0.00 0.00 0.03 0.01 -0.03 -0.01 -0.02 0.00 69 6 0.00 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 -0.01 71 1 0.00 0.02 0.00 0.05 0.05 -0.14 0.01 -0.15 -0.11 72 1 -0.01 -0.01 0.01 -0.08 -0.09 0.08 0.02 0.10 -0.01 73 1 -0.01 0.00 -0.02 -0.23 -0.05 -0.25 0.00 0.01 0.04 74 1 -0.02 0.02 0.00 -0.38 0.51 0.05 -0.09 0.12 0.01 75 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 76 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.05 0.15 -0.04 0.01 0.04 -0.01 78 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 79 1 0.00 0.00 0.00 -0.03 -0.09 -0.06 -0.01 -0.04 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 -0.05 -0.01 0.06 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 -0.09 -0.04 -0.01 -0.02 -0.01 0.11 0.27 0.11 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1412.5709 1416.8724 1421.2558 Red. masses -- 1.3440 1.4398 1.3893 Frc consts -- 1.5801 1.7030 1.6535 IR Inten -- 14.1751 4.9283 9.0464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.11 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 6 1 -0.01 -0.01 0.01 0.00 0.08 -0.04 -0.09 0.45 -0.06 7 1 0.01 -0.01 0.00 -0.06 0.03 -0.02 -0.32 0.06 -0.11 8 1 0.00 0.00 0.03 -0.01 -0.01 -0.06 -0.04 0.00 -0.05 9 1 0.03 0.00 0.05 -0.11 0.01 -0.07 -0.21 0.01 -0.12 10 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 13 1 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 -0.27 0.05 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 15 1 -0.01 -0.01 0.00 0.04 0.06 0.02 0.15 0.25 0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 6 -0.01 -0.02 0.00 0.02 -0.02 0.01 0.01 -0.02 0.00 24 6 -0.01 -0.03 -0.01 -0.03 0.01 -0.02 -0.05 -0.01 -0.04 25 6 0.00 0.01 -0.01 0.02 0.02 0.05 0.03 0.02 0.02 26 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 27 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 28 1 0.07 0.06 0.01 -0.10 0.04 -0.04 -0.02 0.07 -0.02 29 1 0.00 0.03 0.03 -0.06 -0.11 -0.19 -0.06 -0.06 -0.12 30 1 -0.01 -0.02 0.01 -0.21 0.02 0.03 -0.11 -0.01 0.02 31 1 0.03 -0.02 -0.04 -0.06 -0.02 0.06 0.01 -0.05 -0.03 32 1 0.10 0.18 0.06 0.21 -0.14 0.05 0.43 0.03 0.16 33 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 34 8 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 -0.05 -0.02 -0.02 0.09 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 39 6 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.02 -0.03 0.03 0.01 0.01 -0.01 0.00 43 6 0.02 -0.01 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.00 44 6 0.00 0.01 0.00 0.09 0.05 -0.07 -0.04 -0.02 0.02 45 6 0.01 0.00 0.00 -0.09 -0.01 0.03 0.03 0.01 0.01 46 6 0.00 0.00 0.01 0.03 0.00 0.01 0.00 0.01 -0.02 47 1 0.06 0.01 0.05 0.12 -0.16 -0.01 -0.08 0.04 -0.04 48 1 0.00 -0.02 0.08 -0.18 -0.29 0.46 0.08 0.11 -0.15 49 1 -0.05 -0.04 0.00 0.37 -0.03 -0.05 -0.17 -0.09 0.03 50 1 0.06 0.03 -0.02 -0.02 -0.04 0.01 -0.05 0.00 0.02 51 1 -0.29 0.12 0.24 0.16 0.03 0.09 -0.06 -0.02 -0.05 52 8 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 55 1 0.00 -0.03 0.03 -0.03 -0.25 0.23 0.01 0.10 -0.09 56 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 57 1 0.01 0.02 0.00 0.07 0.23 0.01 0.00 0.02 0.00 58 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 63 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 64 1 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 0.04 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 67 6 0.02 -0.08 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 68 6 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 71 1 -0.03 0.49 0.37 -0.02 0.02 0.04 0.03 -0.02 -0.08 72 1 -0.08 -0.32 0.07 -0.01 0.00 0.02 0.01 0.02 0.00 73 1 -0.01 -0.05 -0.15 0.02 0.00 0.03 0.02 0.00 0.00 74 1 0.23 -0.33 -0.01 -0.03 0.04 0.01 0.04 -0.05 -0.01 75 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 -0.11 0.03 0.01 0.02 -0.01 -0.02 -0.04 0.01 78 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.04 0.13 0.08 0.01 0.03 0.02 -0.02 -0.05 -0.04 80 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.03 0.06 0.02 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1423.1097 1423.7485 1427.9827 Red. masses -- 1.4323 1.4695 1.3990 Frc consts -- 1.7090 1.7550 1.6808 IR Inten -- 53.5225 8.7288 7.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 -0.03 0.00 0.00 0.08 -0.01 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.01 3 6 -0.02 0.02 0.00 -0.01 0.01 0.00 0.07 -0.03 0.00 4 6 -0.07 0.01 -0.03 -0.03 0.00 -0.02 -0.05 0.04 0.02 5 6 0.03 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 6 1 0.10 -0.37 0.00 0.06 -0.18 -0.01 -0.10 0.23 0.10 7 1 0.24 -0.01 0.09 0.11 0.00 0.04 0.07 -0.13 -0.02 8 1 0.02 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.03 0.27 9 1 -0.02 0.00 0.02 -0.05 0.00 0.00 0.57 -0.04 0.17 10 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 12 8 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.01 13 1 -0.03 0.23 -0.04 -0.01 0.11 -0.02 0.02 -0.18 0.03 14 8 0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.09 -0.15 -0.05 -0.04 -0.06 -0.02 -0.09 -0.15 -0.05 16 6 0.00 -0.01 0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.02 0.02 21 1 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 22 1 0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 23 6 0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 0.01 0.01 24 6 -0.05 0.00 -0.04 -0.04 0.00 -0.03 -0.01 0.01 -0.01 25 6 0.04 0.02 0.03 0.03 0.02 0.02 0.01 -0.01 0.01 26 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.06 0.02 27 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.02 -0.02 -0.02 28 1 -0.10 0.03 -0.04 -0.06 0.03 -0.03 -0.09 -0.06 -0.01 29 1 -0.09 -0.09 -0.16 -0.06 -0.06 -0.11 0.03 -0.01 0.00 30 1 -0.18 0.03 0.02 -0.11 0.02 0.01 -0.21 -0.26 0.18 31 1 -0.09 -0.02 0.09 -0.05 -0.02 0.05 -0.12 0.05 0.18 32 1 0.44 -0.03 0.15 0.34 -0.01 0.12 0.12 -0.09 0.03 33 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.01 -0.02 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.09 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 38 1 0.01 0.02 -0.01 0.00 0.01 -0.01 0.12 0.27 -0.17 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 43 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 6 -0.02 -0.01 0.01 -0.02 -0.02 0.02 0.01 0.00 0.01 45 6 0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.01 46 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 47 1 -0.04 0.01 -0.03 -0.08 0.04 -0.04 -0.02 0.01 -0.01 48 1 0.05 0.05 -0.06 0.05 0.08 -0.14 -0.01 0.00 -0.03 49 1 -0.11 -0.10 0.02 -0.13 -0.07 0.02 -0.05 -0.06 0.01 50 1 -0.04 0.00 0.02 -0.05 -0.01 0.02 -0.03 -0.01 0.02 51 1 -0.06 0.00 -0.01 0.00 -0.04 -0.08 -0.02 0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.04 -0.04 0.01 0.07 -0.06 0.00 -0.03 0.03 56 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 57 1 0.02 0.07 0.00 0.01 0.02 0.00 0.01 0.06 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 66 6 0.00 0.04 0.01 -0.01 -0.07 -0.01 0.00 0.00 0.00 67 6 -0.04 -0.02 0.07 0.07 0.04 -0.11 0.00 0.00 0.00 68 6 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 69 6 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 70 1 0.02 0.03 0.02 -0.01 -0.04 -0.04 0.01 0.00 0.00 71 1 0.13 0.00 -0.28 -0.20 -0.05 0.41 0.00 -0.02 0.00 72 1 0.00 0.02 0.02 0.02 0.01 -0.04 0.00 0.02 0.00 73 1 0.05 -0.03 -0.06 -0.04 0.06 0.15 0.03 0.01 0.04 74 1 0.13 -0.16 -0.02 -0.20 0.24 0.03 0.00 0.00 0.00 75 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 76 8 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 77 1 -0.09 -0.15 0.04 0.14 0.23 -0.06 0.00 0.00 0.00 78 8 0.02 0.02 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 79 1 -0.09 -0.22 -0.16 0.13 0.33 0.24 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 81 1 -0.07 -0.02 0.08 0.11 0.03 -0.12 0.00 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 -0.05 -0.02 -0.02 -0.04 -0.02 -0.02 -0.05 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1435.1429 1445.8416 1452.2543 Red. masses -- 1.3240 1.3700 1.5803 Frc consts -- 1.6067 1.6874 1.9637 IR Inten -- 39.6590 10.2789 60.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.03 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.10 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 6 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.18 0.51 -0.28 7 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.37 -0.21 0.05 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.01 -0.05 9 1 -0.05 0.00 -0.01 -0.02 0.00 0.00 -0.32 0.05 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 13 1 0.00 0.02 0.00 0.00 0.01 0.00 0.04 -0.41 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 15 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.15 -0.24 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 28 1 0.04 -0.01 0.01 0.02 -0.01 0.01 0.03 0.02 0.00 29 1 -0.05 0.05 0.12 -0.06 0.03 0.11 0.01 0.00 0.00 30 1 0.10 0.02 -0.03 0.06 0.00 -0.01 0.01 -0.01 0.00 31 1 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.08 -0.03 -0.12 32 1 -0.01 0.06 0.01 0.01 0.03 0.01 -0.03 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.04 -0.02 -0.01 0.09 0.01 0.00 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 43 6 0.02 0.00 -0.04 -0.09 0.00 -0.05 0.00 0.00 0.00 44 6 0.09 0.02 0.07 0.08 0.01 0.07 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 47 1 -0.03 0.05 0.01 -0.11 0.08 -0.04 0.00 0.00 0.00 48 1 -0.21 -0.04 -0.16 -0.17 0.01 -0.23 -0.01 0.00 -0.01 49 1 -0.32 -0.18 0.02 -0.26 -0.20 0.02 0.00 0.02 0.00 50 1 0.00 -0.03 -0.03 -0.06 -0.07 -0.01 0.00 0.00 -0.01 51 1 -0.35 0.10 0.17 0.61 0.07 0.00 0.01 0.00 0.00 52 8 0.01 -0.01 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 53 8 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 54 8 -0.03 0.01 -0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 55 1 -0.05 -0.33 0.32 -0.02 -0.18 0.15 0.00 -0.01 0.01 56 8 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 57 1 0.04 0.17 0.00 0.04 0.20 -0.01 0.00 -0.02 0.00 58 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 64 1 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 65 6 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 68 6 0.01 -0.04 0.02 -0.01 0.03 -0.01 0.00 0.00 0.00 69 6 -0.05 -0.01 -0.04 0.05 0.01 0.03 0.00 0.00 0.00 70 1 0.05 0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 71 1 -0.01 -0.09 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 72 1 0.01 0.20 0.05 0.01 -0.14 -0.06 0.00 0.00 0.00 73 1 0.33 0.09 0.35 -0.31 -0.07 -0.32 0.00 0.00 0.00 74 1 0.00 0.02 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 81 1 -0.07 -0.02 0.08 0.06 0.01 -0.07 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 89 1 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1459.0333 1460.0726 1478.9803 Red. masses -- 1.3555 1.2811 1.2723 Frc consts -- 1.7001 1.6091 1.6396 IR Inten -- 73.8560 30.8429 36.2800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.06 -0.02 0.04 -0.14 -0.02 0.00 0.01 0.00 7 1 -0.01 0.02 0.00 -0.04 0.05 0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.00 0.00 0.00 9 1 -0.19 0.02 0.01 -0.33 0.03 0.03 0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.01 0.05 -0.01 -0.02 0.12 -0.02 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.01 0.02 0.04 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.00 25 6 0.05 -0.04 -0.04 -0.02 -0.01 0.01 0.10 -0.04 -0.04 26 6 -0.03 0.04 0.01 -0.01 0.09 0.02 -0.03 0.00 0.00 27 6 0.00 0.00 0.02 -0.01 -0.02 0.04 0.00 0.01 0.00 28 1 0.06 0.00 0.02 0.07 0.06 0.01 0.02 -0.03 0.01 29 1 -0.10 0.08 0.28 0.15 0.00 -0.05 -0.21 0.05 0.31 30 1 0.04 -0.19 0.08 -0.17 -0.41 0.24 0.10 0.03 -0.04 31 1 0.07 -0.04 -0.08 0.11 0.00 -0.11 0.00 -0.04 -0.01 32 1 -0.10 0.04 -0.02 -0.01 -0.02 0.00 0.19 0.11 0.10 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 35 8 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.03 0.03 -0.04 36 1 -0.09 -0.08 0.36 0.03 0.02 -0.11 -0.18 -0.16 0.62 37 8 0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 38 1 0.12 0.22 -0.13 0.23 0.46 -0.28 -0.01 -0.03 0.02 39 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 44 6 -0.05 -0.02 -0.04 0.02 0.01 0.02 0.01 0.01 0.00 45 6 -0.02 0.05 0.07 0.01 -0.03 -0.04 0.00 -0.04 -0.04 46 6 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 47 1 0.06 -0.01 0.04 -0.02 0.00 -0.02 -0.02 -0.02 -0.03 48 1 0.21 0.05 0.11 -0.10 -0.03 -0.04 -0.08 -0.04 0.01 49 1 0.06 -0.43 0.00 0.00 0.24 0.00 0.12 0.36 0.00 50 1 0.00 0.04 0.07 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 51 1 -0.07 -0.05 -0.06 0.03 0.02 0.03 0.00 0.01 0.01 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 0.02 0.15 -0.14 -0.01 -0.07 0.06 0.00 -0.02 0.02 56 8 0.01 -0.02 -0.04 0.00 0.01 0.02 0.00 0.02 0.03 57 1 0.09 0.46 -0.02 -0.06 -0.26 0.01 -0.13 -0.37 -0.02 58 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 63 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 -0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 73 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1482.6129 1490.7801 1492.6080 Red. masses -- 1.1818 1.2101 1.2484 Frc consts -- 1.5306 1.5845 1.6387 IR Inten -- 44.5004 26.4465 24.2301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 43 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 48 1 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 49 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 50 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.03 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.06 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 61 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.06 -0.07 62 1 0.05 -0.04 -0.09 0.00 -0.01 -0.03 -0.11 0.19 0.47 63 1 0.00 -0.09 -0.09 0.00 -0.01 -0.01 0.00 0.30 0.40 64 1 0.08 -0.09 -0.05 0.01 -0.03 -0.01 -0.37 0.48 0.22 65 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.01 -0.02 -0.02 0.05 0.00 0.00 0.01 67 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 68 6 0.01 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.02 69 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 1 -0.04 -0.02 0.02 0.00 0.02 0.02 -0.01 0.00 0.00 71 1 0.00 0.06 0.04 -0.01 -0.02 0.03 0.00 0.01 0.02 72 1 0.52 -0.07 -0.50 0.00 0.00 0.00 0.10 -0.01 -0.10 73 1 -0.07 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 74 1 0.01 0.06 0.00 0.17 0.28 -0.06 0.02 0.04 0.00 75 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 77 1 -0.02 -0.03 0.01 -0.18 -0.28 0.06 -0.02 -0.03 0.01 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.00 80 8 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.42 -0.10 0.46 0.02 0.01 -0.02 -0.09 -0.01 0.10 82 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 87 1 0.00 0.01 0.02 0.15 -0.36 -0.44 0.00 -0.01 -0.01 88 1 0.00 0.00 0.02 0.02 0.11 -0.50 0.00 0.00 -0.01 89 1 0.00 0.00 0.01 0.13 0.01 -0.36 0.00 0.00 -0.01 211 212 213 A A A Frequencies -- 1492.9101 1496.6727 1514.1032 Red. masses -- 1.2376 1.1637 1.0480 Frc consts -- 1.6252 1.5359 1.4155 IR Inten -- 87.2654 2.8740 7.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.08 -0.05 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.63 0.11 -0.17 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.29 0.55 0.22 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.30 0.17 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 62 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.21 0.12 0.42 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.08 -0.46 64 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.49 0.50 -0.22 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.02 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 73 1 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.27 0.53 -0.09 0.00 0.00 0.00 0.01 0.01 0.00 75 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.33 -0.49 0.11 0.00 0.00 0.00 -0.01 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.02 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 82 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.09 0.20 0.25 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.07 0.29 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.07 -0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1515.5113 1517.9949 1520.8487 Red. masses -- 1.0525 1.0778 1.0472 Frc consts -- 1.4243 1.4632 1.4271 IR Inten -- 6.5554 25.9061 6.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.33 0.49 -0.33 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.09 -0.05 -0.40 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.36 0.44 0.22 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.07 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.61 0.28 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.17 0.10 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 82 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 86 6 -0.06 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.71 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.15 0.26 -0.27 0.00 0.00 0.00 0.01 0.01 0.00 89 1 -0.04 -0.26 0.48 0.00 0.00 0.00 -0.01 0.01 0.00 217 218 219 A A A Frequencies -- 1521.7105 1529.5483 1702.6170 Red. masses -- 1.0476 1.0500 7.8622 Frc consts -- 1.4292 1.4473 13.4285 IR Inten -- 7.0662 12.3959 59.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.12 0.53 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.06 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.11 -0.52 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.05 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.02 0.14 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.31 0.01 0.42 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.01 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.07 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.02 -0.02 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.11 0.25 -0.22 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 -0.27 0.55 0.00 0.03 -0.03 22 1 0.00 0.00 0.00 -0.49 0.33 0.39 0.05 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.17 0.21 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.42 -0.48 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.37 -0.56 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1810.7417 1821.7546 1823.7649 Red. masses -- 11.3413 11.3906 12.6884 Frc consts -- 21.9091 22.2730 24.8653 IR Inten -- 410.4271 177.6103 312.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 6 1 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 0.00 0.00 0.00 0.03 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.05 9 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 16 6 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.72 0.35 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 18 8 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.47 -0.23 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.07 -0.06 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.08 -0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.03 0.04 23 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 39 6 0.06 -0.04 0.03 0.00 0.00 0.00 0.08 -0.03 0.04 40 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 41 8 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.05 0.02 -0.02 42 6 -0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.56 -0.46 0.25 0.01 -0.01 0.01 -0.04 0.03 -0.02 59 8 -0.04 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.36 0.29 -0.16 -0.01 0.01 0.00 0.03 -0.02 0.01 61 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.03 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.03 0.07 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 -0.13 0.17 0.09 0.00 0.00 0.00 0.01 -0.01 -0.01 65 6 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.03 0.14 0.15 0.00 0.00 0.00 71 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 -0.02 0.00 -0.03 0.75 0.16 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 84 8 0.00 0.01 0.00 0.01 -0.49 -0.10 0.00 -0.01 0.00 85 1 -0.04 -0.16 -0.03 0.00 0.00 0.00 -0.02 -0.04 -0.02 86 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.03 -0.13 -0.19 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.07 -0.14 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.06 0.04 -0.13 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1846.7634 3027.0211 3028.3301 Red. masses -- 10.3915 1.0843 1.0836 Frc consts -- 20.8810 5.8539 5.8551 IR Inten -- 243.8229 40.8216 39.4691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.03 -0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.37 -0.44 0.81 -0.01 -0.01 0.01 8 1 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.02 -0.01 0.04 0.00 0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.64 -0.22 0.30 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.06 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.38 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.05 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.03 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.86 -0.23 0.42 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.08 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.10 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.17 -0.39 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3034.3726 3047.5171 3056.0655 Red. masses -- 1.0823 1.0857 1.0859 Frc consts -- 5.8711 5.9410 5.9754 IR Inten -- 8.8674 18.3921 10.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.33 0.21 0.91 0.00 0.00 0.00 0.01 -0.01 -0.04 29 1 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.15 0.82 -0.38 30 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 31 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.14 -0.05 0.35 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.04 -0.07 -0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 48 1 0.00 0.00 0.00 -0.42 0.83 0.32 0.00 0.01 0.00 49 1 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.14 0.08 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3062.1282 3072.6825 3074.8968 Red. masses -- 1.0822 1.0870 1.0851 Frc consts -- 5.9787 6.0466 6.0447 IR Inten -- 11.2996 36.0183 14.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.03 0.01 -0.07 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 -0.01 0.01 0.06 -0.34 0.15 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 -0.34 -0.11 0.85 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.05 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.57 -0.51 0.63 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.08 0.09 71 1 0.02 0.00 0.01 0.00 0.00 0.00 0.08 -0.02 0.04 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.54 -0.06 0.47 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.63 -0.22 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 232 233 234 A A A Frequencies -- 3078.4891 3078.8551 3079.9304 Red. masses -- 1.0364 1.0803 1.0866 Frc consts -- 5.7871 6.0334 6.0731 IR Inten -- 17.9739 19.0377 16.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.16 0.32 0.92 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 32 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.03 -0.02 0.01 -0.07 0.04 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 -0.01 0.04 0.00 0.04 0.00 0.00 0.00 69 6 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.00 0.00 0.00 70 1 -0.08 0.08 -0.08 0.22 -0.20 0.21 0.00 0.00 0.00 71 1 0.01 0.00 0.01 -0.06 0.02 -0.03 0.00 0.00 0.00 72 1 0.14 -0.02 0.12 -0.47 0.05 -0.41 0.00 0.00 0.00 73 1 -0.02 -0.19 0.07 0.06 0.55 -0.19 0.00 0.00 0.00 74 1 -0.01 0.00 -0.03 0.02 0.01 0.06 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 87 1 0.06 0.34 -0.23 0.02 0.12 -0.08 0.00 0.00 0.00 88 1 0.41 -0.31 -0.03 0.14 -0.11 -0.01 0.00 0.00 0.00 89 1 -0.57 -0.32 -0.18 -0.20 -0.11 -0.06 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3081.9012 3084.4500 3085.4920 Red. masses -- 1.0857 1.0327 1.0863 Frc consts -- 6.0760 5.7884 6.0930 IR Inten -- 13.9660 21.3258 27.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.98 -0.08 0.00 0.03 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.05 0.43 0.60 0.00 0.00 0.01 21 1 -0.01 0.01 0.00 0.37 -0.20 -0.08 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 -0.15 0.27 -0.41 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.14 0.06 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 0.85 -0.48 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.05 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3087.2915 3094.3784 3100.4735 Red. masses -- 1.0294 1.0858 1.0873 Frc consts -- 5.7810 6.1258 6.1584 IR Inten -- 19.1062 28.1839 10.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.02 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 -0.14 0.97 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.05 51 1 0.00 0.06 -0.04 0.00 -0.04 0.02 0.00 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.08 -0.58 0.25 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.60 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.22 0.04 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.05 0.04 -0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 70 1 0.01 -0.01 0.01 0.54 -0.50 0.52 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 72 1 -0.01 0.00 -0.01 0.13 -0.01 0.11 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.04 -0.36 0.13 0.00 0.00 0.00 74 1 0.00 0.00 0.01 0.02 0.00 0.04 0.00 0.00 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3101.2257 3132.3438 3157.7229 Red. masses -- 1.0870 1.0873 1.1059 Frc consts -- 6.1597 6.2854 6.4970 IR Inten -- 39.5768 9.9455 22.3231 Atom AN X Y Z X Y Z X Y Z 1 6 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.73 0.24 0.63 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.03 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.10 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.36 0.10 0.91 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.19 0.12 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.45 0.04 89 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.55 -0.32 -0.17 244 245 246 A A A Frequencies -- 3166.2218 3168.4460 3169.9859 Red. masses -- 1.1049 1.1084 1.0866 Frc consts -- 6.5259 6.5563 6.4334 IR Inten -- 23.5284 12.3162 3.5800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.37 0.51 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.20 0.11 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.22 -0.41 0.58 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.05 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 31 1 0.00 0.00 0.00 0.01 0.00 0.01 0.78 -0.16 0.60 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.06 -0.07 0.03 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.08 0.64 -0.28 0.00 -0.01 0.00 63 1 0.00 0.00 0.00 0.69 0.14 -0.06 -0.01 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3178.9243 3192.8206 3195.5350 Red. masses -- 1.0859 1.1078 1.1068 Frc consts -- 6.4654 6.6534 6.6591 IR Inten -- 3.1247 9.5940 14.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 -0.40 -0.16 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.22 0.35 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.05 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.54 -0.56 0.62 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.09 -0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.12 -0.72 0.48 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.35 -0.26 -0.03 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.16 -0.07 -0.05 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3199.6229 3221.4366 3550.9016 Red. masses -- 1.1080 1.0908 1.0667 Frc consts -- 6.6835 6.6698 7.9245 IR Inten -- 9.5200 0.3122 549.7714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.02 0.02 0.00 0.00 0.00 6 1 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 0.01 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.96 -0.17 -0.18 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.06 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.05 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.30 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.43 -0.09 0.77 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 -0.47 0.39 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3586.9166 3622.4052 3628.8908 Red. masses -- 1.0666 1.0659 1.0655 Frc consts -- 8.0855 8.2407 8.2668 IR Inten -- 318.4215 307.4506 206.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.83 -0.46 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 38 1 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.32 0.53 0.78 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 56 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.12 0.01 0.27 0.00 0.00 0.00 -0.03 0.00 0.08 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.00 0.00 81 1 0.01 0.00 0.01 0.80 -0.06 0.60 0.02 0.00 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3634.7757 3676.0494 3702.8230 Red. masses -- 1.0647 1.0646 1.0650 Frc consts -- 8.2879 8.4761 8.6037 IR Inten -- 149.9159 72.3041 107.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.26 0.14 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.02 55 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.92 0.24 0.29 56 8 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.38 0.02 0.87 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.03 0.28 0.96 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3716.4841 3730.7212 3744.4669 Red. masses -- 1.0657 1.0660 1.0667 Frc consts -- 8.6725 8.7420 8.8116 IR Inten -- 21.3152 31.4845 24.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.74 0.29 0.60 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 -0.59 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.54 -0.27 0.79 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99935 -0.02681 0.02422 Y -0.00062 0.65765 0.75332 Z 0.03612 0.75284 -0.65721 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00666 0.00108 0.00103 Rotational constants (GHZ): 0.13869 0.02258 0.02138 Zero-point vibrational energy 1844927.3 (Joules/Mol) 440.94821 (Kcal/Mol) Warning -- explicit consideration of 85 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.95 13.31 21.57 26.81 36.14 (Kelvin) 38.78 45.76 50.94 55.74 64.99 71.35 81.94 92.92 95.85 106.45 116.01 118.30 121.72 133.98 139.33 148.56 160.74 165.89 172.96 175.94 182.00 189.94 204.85 212.06 221.29 226.57 237.96 251.91 259.50 273.36 285.04 294.48 297.86 302.49 316.25 323.99 329.23 346.85 365.56 379.18 393.32 404.55 407.22 419.00 432.55 446.98 450.41 458.31 461.47 471.90 492.78 517.61 527.00 535.50 536.44 557.80 564.30 570.01 591.29 624.18 631.21 635.03 648.54 653.34 667.27 694.89 704.11 722.64 722.92 742.41 750.21 767.15 780.71 783.28 802.40 817.34 837.69 861.64 869.70 877.63 905.92 920.22 936.54 943.73 959.44 968.69 987.10 991.29 1021.08 1054.85 1073.97 1092.32 1094.96 1099.39 1115.23 1126.99 1141.58 1171.46 1189.00 1204.57 1215.36 1217.56 1227.13 1235.37 1239.66 1244.82 1254.99 1283.16 1289.01 1313.11 1327.24 1346.42 1349.35 1357.57 1371.97 1391.02 1397.42 1436.26 1444.86 1462.03 1496.34 1499.75 1502.99 1511.93 1518.07 1523.01 1532.74 1542.91 1558.17 1572.69 1579.34 1588.21 1589.30 1592.52 1593.97 1599.96 1612.85 1621.57 1631.21 1636.90 1642.13 1652.29 1660.12 1668.29 1675.08 1703.00 1703.19 1706.86 1710.14 1721.96 1737.37 1752.49 1754.91 1762.07 1770.04 1783.65 1788.05 1793.41 1816.26 1834.55 1842.73 1851.01 1867.43 1877.65 1881.41 1885.06 1892.87 1896.48 1903.65 1908.94 1921.55 1923.22 1926.62 1930.08 1937.77 1948.27 1953.04 1958.07 1967.57 1974.84 1978.44 1982.05 1995.03 1998.31 2004.65 2008.98 2011.42 2018.68 2025.27 2031.18 2032.37 2038.56 2044.87 2047.53 2048.45 2054.55 2064.85 2080.24 2089.47 2099.22 2100.72 2127.92 2133.15 2144.90 2147.53 2147.96 2153.38 2178.45 2180.48 2184.05 2188.16 2189.40 2200.68 2449.68 2605.25 2621.10 2623.99 2657.08 4355.20 4357.09 4365.78 4384.69 4396.99 4405.71 4420.90 4424.09 4429.25 4429.78 4431.33 4434.16 4437.83 4439.33 4441.92 4452.11 4460.88 4461.97 4506.74 4543.25 4555.48 4558.68 4560.90 4573.76 4593.75 4597.66 4603.54 4634.92 5108.95 5160.77 5211.83 5221.16 5229.63 5289.01 5327.53 5347.18 5367.67 5387.45 Zero-point correction= 0.702696 (Hartree/Particle) Thermal correction to Energy= 0.753408 Thermal correction to Enthalpy= 0.754353 Thermal correction to Gibbs Free Energy= 0.611721 Sum of electronic and zero-point Energies= -2856.265048 Sum of electronic and thermal Energies= -2856.214336 Sum of electronic and thermal Enthalpies= -2856.213391 Sum of electronic and thermal Free Energies= -2856.356023 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.771 188.873 300.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.704 Vibrational 470.993 182.912 214.781 Vibration 1 0.593 1.987 8.744 Vibration 2 0.593 1.987 8.166 Vibration 3 0.593 1.986 7.206 Vibration 4 0.593 1.986 6.774 Vibration 5 0.593 1.985 6.182 Vibration 6 0.593 1.984 6.042 Vibration 7 0.594 1.983 5.714 Vibration 8 0.594 1.982 5.501 Vibration 9 0.594 1.981 5.323 Vibration 10 0.595 1.979 5.018 Vibration 11 0.595 1.978 4.834 Vibration 12 0.596 1.975 4.560 Vibration 13 0.597 1.971 4.312 Vibration 14 0.598 1.970 4.251 Vibration 15 0.599 1.966 4.044 Vibration 16 0.600 1.962 3.876 Vibration 17 0.600 1.961 3.837 Vibration 18 0.601 1.960 3.781 Vibration 19 0.602 1.954 3.593 Vibration 20 0.603 1.951 3.517 Vibration 21 0.605 1.947 3.392 Vibration 22 0.607 1.940 3.239 Vibration 23 0.608 1.937 3.178 Vibration 24 0.609 1.932 3.097 Vibration 25 0.610 1.931 3.064 Vibration 26 0.611 1.927 2.999 Vibration 27 0.612 1.921 2.916 Vibration 28 0.616 1.911 2.772 Vibration 29 0.617 1.906 2.706 Vibration 30 0.619 1.898 2.625 Vibration 31 0.621 1.894 2.580 Vibration 32 0.624 1.885 2.487 Vibration 33 0.627 1.873 2.380 Vibration 34 0.629 1.866 2.325 Vibration 35 0.633 1.854 2.228 Vibration 36 0.637 1.843 2.151 Vibration 37 0.640 1.833 2.091 Vibration 38 0.641 1.830 2.070 Vibration 39 0.642 1.825 2.042 Vibration 40 0.647 1.811 1.961 Vibration 41 0.650 1.803 1.917 Vibration 42 0.651 1.797 1.888 Vibration 43 0.658 1.777 1.795 Vibration 44 0.665 1.756 1.702 Vibration 45 0.670 1.740 1.638 Vibration 46 0.676 1.722 1.575 Vibration 47 0.681 1.708 1.527 Vibration 48 0.682 1.705 1.515 Vibration 49 0.687 1.690 1.467 Vibration 50 0.693 1.672 1.413 Vibration 51 0.700 1.653 1.359 Vibration 52 0.701 1.649 1.346 Vibration 53 0.705 1.638 1.318 Vibration 54 0.706 1.634 1.306 Vibration 55 0.711 1.620 1.270 Vibration 56 0.722 1.591 1.200 Vibration 57 0.734 1.555 1.123 Vibration 58 0.739 1.542 1.095 Vibration 59 0.744 1.529 1.071 Vibration 60 0.744 1.528 1.068 Vibration 61 0.756 1.496 1.009 Vibration 62 0.760 1.487 0.992 Vibration 63 0.763 1.478 0.977 Vibration 64 0.775 1.446 0.923 Vibration 65 0.795 1.397 0.846 Vibration 66 0.799 1.386 0.831 Vibration 67 0.801 1.380 0.822 Vibration 68 0.810 1.359 0.793 Vibration 69 0.813 1.352 0.783 Vibration 70 0.821 1.330 0.755 Vibration 71 0.839 1.288 0.702 Vibration 72 0.845 1.274 0.685 Vibration 73 0.858 1.245 0.653 Vibration 74 0.858 1.245 0.652 Vibration 75 0.871 1.215 0.619 Vibration 76 0.876 1.203 0.607 Vibration 77 0.888 1.177 0.580 Vibration 78 0.898 1.156 0.560 Vibration 79 0.900 1.152 0.556 Vibration 80 0.913 1.123 0.528 Vibration 81 0.924 1.100 0.508 Vibration 82 0.939 1.070 0.481 Vibration 83 0.957 1.034 0.452 Vibration 84 0.963 1.022 0.442 Vibration 85 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.425046-281 -281.371564 -647.881969 Total V=0 0.700375D+42 41.845330 96.352434 Vib (Bot) 0.500111-298 -298.300934 -686.863283 Vib (Bot) 1 0.299631D+02 1.476587 3.399967 Vib (Bot) 2 0.223985D+02 1.350219 3.108994 Vib (Bot) 3 0.138172D+02 1.140419 2.625911 Vib (Bot) 4 0.111155D+02 1.045929 2.408341 Vib (Bot) 5 0.824517D+01 0.916200 2.109628 Vib (Bot) 6 0.768194D+01 0.885471 2.038872 Vib (Bot) 7 0.650973D+01 0.813563 1.873298 Vib (Bot) 8 0.584564D+01 0.766832 1.765696 Vib (Bot) 9 0.534160D+01 0.727671 1.675525 Vib (Bot) 10 0.457859D+01 0.660731 1.521390 Vib (Bot) 11 0.416888D+01 0.620020 1.427648 Vib (Bot) 12 0.362708D+01 0.559558 1.288429 Vib (Bot) 13 0.319568D+01 0.504563 1.161800 Vib (Bot) 14 0.309738D+01 0.490994 1.130556 Vib (Bot) 15 0.278610D+01 0.444997 1.024643 Vib (Bot) 16 0.255400D+01 0.407221 0.937661 Vib (Bot) 17 0.250394D+01 0.398623 0.917864 Vib (Bot) 18 0.243261D+01 0.386073 0.888967 Vib (Bot) 19 0.220674D+01 0.343751 0.791516 Vib (Bot) 20 0.212061D+01 0.326460 0.751702 Vib (Bot) 21 0.198633D+01 0.298051 0.686288 Vib (Bot) 22 0.183262D+01 0.263073 0.605748 Vib (Bot) 23 0.177428D+01 0.249021 0.573393 Vib (Bot) 24 0.169991D+01 0.230425 0.530573 Vib (Bot) 25 0.167028D+01 0.222789 0.512990 Vib (Bot) 26 0.161307D+01 0.207653 0.478139 Vib (Bot) 27 0.154348D+01 0.188502 0.434041 Vib (Bot) 28 0.142724D+01 0.154497 0.355743 Vib (Bot) 29 0.137680D+01 0.138870 0.319759 Vib (Bot) 30 0.131689D+01 0.119549 0.275272 Vib (Bot) 31 0.128481D+01 0.108840 0.250613 Vib (Bot) 32 0.122030D+01 0.086465 0.199094 Vib (Bot) 33 0.114909D+01 0.060356 0.138974 Vib (Bot) 34 0.111344D+01 0.046666 0.107453 Vib (Bot) 35 0.105341D+01 0.022599 0.052037 Vib (Bot) 36 0.100718D+01 0.003106 0.007152 Vib (Bot) 37 0.972464D+00 -0.012126 -0.027922 Vib (Bot) 38 0.960528D+00 -0.017490 -0.040273 Vib (Bot) 39 0.944600D+00 -0.024752 -0.056993 Vib (Bot) 40 0.899975D+00 -0.045770 -0.105389 Vib (Bot) 41 0.876466D+00 -0.057265 -0.131857 Vib (Bot) 42 0.861181D+00 -0.064906 -0.149450 Vib (Bot) 43 0.812976D+00 -0.089922 -0.207054 Vib (Bot) 44 0.766673D+00 -0.115390 -0.265695 Vib (Bot) 45 0.735702D+00 -0.133298 -0.306930 Vib (Bot) 46 0.705739D+00 -0.151356 -0.348509 Vib (Bot) 47 0.683350D+00 -0.165357 -0.380748 Vib (Bot) 48 0.678203D+00 -0.168640 -0.388309 Vib (Bot) 49 0.656223D+00 -0.182948 -0.421254 Vib (Bot) 50 0.632354D+00 -0.199040 -0.458306 Vib (Bot) 51 0.608433D+00 -0.215787 -0.496868 Vib (Bot) 52 0.602961D+00 -0.219711 -0.505902 Vib (Bot) 53 0.590645D+00 -0.228674 -0.526540 Vib (Bot) 54 0.585835D+00 -0.232224 -0.534717 Vib (Bot) 55 0.570385D+00 -0.243832 -0.561444 Vib (Bot) 56 0.541283D+00 -0.266576 -0.613813 Vib (Bot) 57 0.509567D+00 -0.292799 -0.674194 Vib (Bot) 58 0.498306D+00 -0.302504 -0.696542 Vib (Bot) 59 0.488416D+00 -0.311211 -0.716589 Vib (Bot) 60 0.487346D+00 -0.312163 -0.718782 Vib (Bot) 61 0.463839D+00 -0.333633 -0.768219 Vib (Bot) 62 0.457024D+00 -0.340061 -0.783020 Vib (Bot) 63 0.451148D+00 -0.345681 -0.795960 Vib (Bot) 64 0.430192D+00 -0.366337 -0.843523 Vib (Bot) 65 0.400433D+00 -0.397470 -0.915210 Vib (Bot) 66 0.394444D+00 -0.404015 -0.930278 Vib (Bot) 67 0.391241D+00 -0.407556 -0.938432 Vib (Bot) 68 0.380204D+00 -0.419983 -0.967046 Vib (Bot) 69 0.376388D+00 -0.424364 -0.977135 Vib (Bot) 70 0.365602D+00 -0.436992 -1.006211 Vib (Bot) 71 0.345399D+00 -0.461678 -1.063054 Vib (Bot) 72 0.338991D+00 -0.469811 -1.081780 Vib (Bot) 73 0.326572D+00 -0.486021 -1.119106 Vib (Bot) 74 0.326389D+00 -0.486265 -1.119667 Vib (Bot) 75 0.313961D+00 -0.503125 -1.158487 Vib (Bot) 76 0.309160D+00 -0.509816 -1.173896 Vib (Bot) 77 0.299049D+00 -0.524257 -1.207146 Vib (Bot) 78 0.291256D+00 -0.535725 -1.233553 Vib (Bot) 79 0.289809D+00 -0.537888 -1.238532 Vib (Bot) 80 0.279311D+00 -0.553912 -1.275429 Vib (Bot) 81 0.271436D+00 -0.566333 -1.304030 Vib (Bot) 82 0.261140D+00 -0.583126 -1.342698 Vib (Bot) 83 0.249626D+00 -0.602710 -1.387791 Vib (Bot) 84 0.245888D+00 -0.609263 -1.402879 Vib (Bot) 85 0.242274D+00 -0.615692 -1.417684 Vib (V=0) 0.824064D+25 24.915961 57.371120 Vib (V=0) 1 0.304673D+02 1.483834 3.416654 Vib (V=0) 2 0.229041D+02 1.359913 3.131315 Vib (V=0) 3 0.143262D+02 1.156131 2.662090 Vib (V=0) 4 0.116267D+02 1.065458 2.453308 Vib (V=0) 5 0.876032D+01 0.942520 2.170232 Vib (V=0) 6 0.819819D+01 0.913718 2.103914 Vib (V=0) 7 0.702890D+01 0.846888 1.950031 Vib (V=0) 8 0.636698D+01 0.803934 1.851126 Vib (V=0) 9 0.586495D+01 0.768264 1.768994 Vib (V=0) 10 0.510581D+01 0.708064 1.630378 Vib (V=0) 11 0.469876D+01 0.671983 1.547299 Vib (V=0) 12 0.416138D+01 0.619238 1.425848 Vib (V=0) 13 0.373456D+01 0.572239 1.317630 Vib (V=0) 14 0.363747D+01 0.560800 1.291290 Vib (V=0) 15 0.333061D+01 0.522524 1.203156 Vib (V=0) 16 0.310248D+01 0.491710 1.132203 Vib (V=0) 17 0.305337D+01 0.484779 1.116246 Vib (V=0) 18 0.298347D+01 0.474721 1.093086 Vib (V=0) 19 0.276268D+01 0.441330 1.016200 Vib (V=0) 20 0.267875D+01 0.427933 0.985352 Vib (V=0) 21 0.254829D+01 0.406249 0.935424 Vib (V=0) 22 0.239961D+01 0.380140 0.875305 Vib (V=0) 23 0.234338D+01 0.369843 0.851595 Vib (V=0) 24 0.227191D+01 0.356392 0.820623 Vib (V=0) 25 0.224351D+01 0.350928 0.808042 Vib (V=0) 26 0.218878D+01 0.340203 0.783346 Vib (V=0) 27 0.212245D+01 0.326837 0.752570 Vib (V=0) 28 0.201229D+01 0.303690 0.699273 Vib (V=0) 29 0.196478D+01 0.293313 0.675378 Vib (V=0) 30 0.190861D+01 0.280718 0.646378 Vib (V=0) 31 0.187867D+01 0.273851 0.630566 Vib (V=0) 32 0.181876D+01 0.259775 0.598154 Vib (V=0) 33 0.175316D+01 0.243822 0.561422 Vib (V=0) 34 0.172055D+01 0.235668 0.542645 Vib (V=0) 35 0.166605D+01 0.221689 0.510458 Vib (V=0) 36 0.162446D+01 0.210709 0.485175 Vib (V=0) 37 0.159347D+01 0.202345 0.465917 Vib (V=0) 38 0.158287D+01 0.199446 0.459241 Vib (V=0) 39 0.156877D+01 0.195559 0.450292 Vib (V=0) 40 0.152954D+01 0.184561 0.424968 Vib (V=0) 41 0.150906D+01 0.178705 0.411484 Vib (V=0) 42 0.149581D+01 0.174876 0.402666 Vib (V=0) 43 0.145443D+01 0.162692 0.374612 Vib (V=0) 44 0.141531D+01 0.150851 0.347347 Vib (V=0) 45 0.138953D+01 0.142867 0.328963 Vib (V=0) 46 0.136491D+01 0.135104 0.311088 Vib (V=0) 47 0.134674D+01 0.129283 0.297686 Vib (V=0) 48 0.134259D+01 0.127944 0.294601 Vib (V=0) 49 0.132500D+01 0.122217 0.281414 Vib (V=0) 50 0.130615D+01 0.115992 0.267081 Vib (V=0) 51 0.128752D+01 0.109755 0.252719 Vib (V=0) 52 0.128330D+01 0.108329 0.249437 Vib (V=0) 53 0.127386D+01 0.105122 0.242053 Vib (V=0) 54 0.127020D+01 0.103871 0.239172 Vib (V=0) 55 0.125851D+01 0.099857 0.229929 Vib (V=0) 56 0.123688D+01 0.092326 0.212589 Vib (V=0) 57 0.121390D+01 0.084184 0.193841 Vib (V=0) 58 0.120591D+01 0.081315 0.187234 Vib (V=0) 59 0.119896D+01 0.078806 0.181457 Vib (V=0) 60 0.119822D+01 0.078535 0.180834 Vib (V=0) 61 0.118202D+01 0.072623 0.167222 Vib (V=0) 62 0.117740D+01 0.070924 0.163308 Vib (V=0) 63 0.117345D+01 0.069464 0.159948 Vib (V=0) 64 0.115959D+01 0.064306 0.148071 Vib (V=0) 65 0.114058D+01 0.057127 0.131539 Vib (V=0) 66 0.113686D+01 0.055706 0.128267 Vib (V=0) 67 0.113488D+01 0.054949 0.126525 Vib (V=0) 68 0.112814D+01 0.052362 0.120567 Vib (V=0) 69 0.112583D+01 0.051474 0.118524 Vib (V=0) 70 0.111941D+01 0.048988 0.112799 Vib (V=0) 71 0.110770D+01 0.044423 0.102287 Vib (V=0) 72 0.110408D+01 0.043001 0.099014 Vib (V=0) 73 0.109720D+01 0.040286 0.092762 Vib (V=0) 74 0.109710D+01 0.040247 0.092671 Vib (V=0) 75 0.109040D+01 0.037586 0.086544 Vib (V=0) 76 0.108786D+01 0.036573 0.084213 Vib (V=0) 77 0.108261D+01 0.034471 0.079372 Vib (V=0) 78 0.107864D+01 0.032878 0.075706 Vib (V=0) 79 0.107792D+01 0.032586 0.075032 Vib (V=0) 80 0.107273D+01 0.030489 0.070203 Vib (V=0) 81 0.106893D+01 0.028948 0.066655 Vib (V=0) 82 0.106409D+01 0.026977 0.062117 Vib (V=0) 83 0.105885D+01 0.024834 0.057183 Vib (V=0) 84 0.105719D+01 0.024153 0.055615 Vib (V=0) 85 0.105561D+01 0.023501 0.054114 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.106085D+09 8.025653 18.479749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001840 -0.000001704 -0.000000815 2 6 -0.000001026 -0.000000848 -0.000000124 3 6 -0.000002533 0.000000174 0.000000159 4 6 -0.000000893 -0.000003212 -0.000000066 5 6 0.000002561 -0.000003181 0.000003326 6 1 0.000002702 -0.000003840 0.000002136 7 1 -0.000001146 -0.000005007 0.000002462 8 1 -0.000000842 -0.000003279 0.000001267 9 1 0.000000126 -0.000000129 0.000003407 10 8 -0.000002142 -0.000001313 -0.000000471 11 8 0.000004292 0.000001263 -0.000000265 12 8 0.000000642 -0.000004255 0.000000254 13 1 0.000001716 -0.000004046 -0.000000997 14 8 0.000000332 -0.000004240 0.000001075 15 1 -0.000000621 -0.000005402 0.000003613 16 6 0.000004322 -0.000002797 0.000000148 17 8 -0.000000360 -0.000001211 0.000000020 18 8 -0.000004523 -0.000002067 0.000001459 19 6 -0.000003010 0.000000622 0.000005089 20 1 -0.000000291 -0.000000901 0.000004096 21 1 0.000001857 -0.000001367 0.000001600 22 1 -0.000000907 0.000001617 0.000001272 23 6 -0.000001017 0.000004382 -0.000002742 24 6 0.000000465 -0.000002664 0.000002192 25 6 -0.000002140 0.000002145 -0.000001298 26 6 0.000000712 -0.000000358 -0.000000567 27 6 0.000001042 -0.000001027 0.000000537 28 1 -0.000000521 0.000000278 -0.000000180 29 1 -0.000000016 -0.000002670 -0.000002855 30 1 -0.000000407 -0.000000599 -0.000003443 31 1 -0.000000950 0.000000743 -0.000000985 32 1 0.000001238 -0.000002546 -0.000000071 33 8 0.000006608 -0.000001312 0.000003818 34 8 0.000001909 0.000001995 -0.000001956 35 8 0.000002603 0.000000329 -0.000001839 36 1 -0.000002417 -0.000003964 -0.000001474 37 8 0.000005316 -0.000001746 -0.000004452 38 1 -0.000000896 -0.000002369 -0.000001047 39 6 -0.000005156 -0.000003688 0.000006591 40 8 -0.000002061 0.000003976 0.000002217 41 8 -0.000001245 0.000002613 -0.000000226 42 6 0.000007497 0.000001478 -0.000000289 43 6 0.000002041 0.000000588 0.000001456 44 6 -0.000000882 0.000002697 -0.000002816 45 6 0.000000012 0.000003323 0.000003570 46 6 -0.000000491 -0.000005738 -0.000001446 47 1 0.000000424 0.000002121 -0.000001440 48 1 0.000001691 0.000000342 -0.000001625 49 1 0.000000957 0.000006141 -0.000004136 50 1 -0.000001899 0.000002822 -0.000002456 51 1 -0.000000740 -0.000002641 -0.000002000 52 8 0.000002698 0.000001540 -0.000002287 53 8 -0.000002505 0.000006207 -0.000003807 54 8 0.000000573 0.000005336 0.000004936 55 1 -0.000000484 0.000004970 0.000000489 56 8 -0.000003275 0.000004949 -0.000003643 57 1 0.000000138 -0.000000331 -0.000001176 58 6 -0.000001063 -0.000004022 0.000006656 59 8 0.000001693 -0.000001498 0.000002016 60 8 -0.000004330 0.000000413 -0.000002320 61 6 0.000000164 -0.000002101 0.000000113 62 1 -0.000000573 -0.000000514 0.000002351 63 1 -0.000002179 -0.000003191 0.000001830 64 1 0.000000820 -0.000002920 0.000002977 65 6 0.000000831 0.000005635 -0.000001188 66 6 -0.000002933 -0.000000520 0.000000470 67 6 -0.000000192 -0.000001100 -0.000001440 68 6 0.000005235 -0.000001188 -0.000006331 69 6 -0.000005877 0.000005675 -0.000000664 70 1 0.000002494 0.000000543 -0.000003145 71 1 -0.000002126 0.000000457 -0.000000156 72 1 0.000002516 -0.000001105 -0.000000303 73 1 0.000000489 -0.000002143 0.000000448 74 1 -0.000001627 0.000001008 -0.000000016 75 8 -0.000000326 0.000001101 0.000001679 76 8 0.000001656 0.000002995 0.000000181 77 1 -0.000000007 0.000001439 0.000002142 78 8 -0.000002727 -0.000001616 0.000005592 79 1 0.000000721 0.000000123 0.000000517 80 8 -0.000005255 -0.000004512 0.000000296 81 1 -0.000000426 0.000000235 -0.000000385 82 6 0.000004496 -0.000000220 0.000007282 83 8 0.000000461 0.000002434 -0.000006510 84 8 0.000000008 0.000002688 -0.000007849 85 1 0.000000940 0.000001107 -0.000000674 86 6 -0.000000111 0.000003835 -0.000001995 87 1 -0.000000064 0.000006782 -0.000001518 88 1 0.000001614 0.000004199 -0.000002240 89 1 -0.000001558 0.000003777 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007849 RMS 0.000002724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Mar 27 03:39:40 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000010879 RMS 0.000002550 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 --- 0.00054 0.00086 0.00152 0.00172 0.00187 Eigenvalues --- 0.00196 0.00223 0.00232 0.00248 0.00277 Eigenvalues --- 0.00299 0.00346 0.00441 0.00466 0.00502 Eigenvalues --- 0.00506 0.00536 0.00679 0.00765 0.00808 Eigenvalues --- 0.00832 0.00900 0.00925 0.00996 0.01115 Eigenvalues --- 0.01143 0.01168 0.01213 0.01372 0.01517 Eigenvalues --- 0.01600 0.01703 0.01879 0.02159 0.02174 Eigenvalues --- 0.02395 0.02529 0.02739 0.02876 0.02972 Eigenvalues --- 0.03229 0.03395 0.03636 0.03754 0.03838 Eigenvalues --- 0.03944 0.04077 0.04157 0.04280 0.04450 Eigenvalues --- 0.04491 0.04548 0.04865 0.04973 0.05040 Eigenvalues --- 0.05066 0.05199 0.05274 0.05322 0.05362 Eigenvalues --- 0.05409 0.05508 0.05583 0.05670 0.05682 Eigenvalues --- 0.05780 0.05862 0.05999 0.06077 0.06187 Eigenvalues --- 0.06258 0.06273 0.06302 0.06482 0.06492 Eigenvalues --- 0.06572 0.06579 0.06713 0.06761 0.06814 Eigenvalues --- 0.06937 0.07085 0.07209 0.07250 0.07265 Eigenvalues --- 0.07408 0.07662 0.07720 0.07920 0.08033 Eigenvalues --- 0.08312 0.08489 0.08577 0.08610 0.08688 Eigenvalues --- 0.08765 0.08845 0.08877 0.08971 0.09238 Eigenvalues --- 0.09319 0.09592 0.10103 0.11241 0.11439 Eigenvalues --- 0.11460 0.12478 0.12595 0.12751 0.12889 Eigenvalues --- 0.13124 0.13149 0.13319 0.13746 0.14105 Eigenvalues --- 0.15114 0.15576 0.15779 0.15897 0.16117 Eigenvalues --- 0.16410 0.16855 0.16942 0.17085 0.17282 Eigenvalues --- 0.17457 0.17554 0.17661 0.18006 0.18186 Eigenvalues --- 0.18232 0.18530 0.18630 0.18711 0.18858 Eigenvalues --- 0.18922 0.19023 0.19037 0.19078 0.19217 Eigenvalues --- 0.19265 0.19414 0.19561 0.19729 0.19945 Eigenvalues --- 0.20021 0.20201 0.20457 0.20594 0.20737 Eigenvalues --- 0.21084 0.21143 0.21311 0.21423 0.21716 Eigenvalues --- 0.21916 0.22251 0.22425 0.22502 0.23004 Eigenvalues --- 0.23422 0.23660 0.23790 0.23891 0.24069 Eigenvalues --- 0.24376 0.24456 0.24526 0.24834 0.25136 Eigenvalues --- 0.25480 0.25549 0.25617 0.26633 0.26999 Eigenvalues --- 0.27567 0.27952 0.28161 0.28447 0.29296 Eigenvalues --- 0.29525 0.30039 0.30633 0.31172 0.31338 Eigenvalues --- 0.31502 0.31873 0.31960 0.32304 0.32543 Eigenvalues --- 0.32642 0.32738 0.32797 0.32912 0.33290 Eigenvalues --- 0.33348 0.33429 0.33450 0.33615 0.33689 Eigenvalues --- 0.33769 0.33872 0.34052 0.34252 0.34434 Eigenvalues --- 0.34539 0.34638 0.34685 0.34768 0.34818 Eigenvalues --- 0.34925 0.34972 0.35181 0.35361 0.35385 Eigenvalues --- 0.35641 0.35969 0.36408 0.36524 0.36583 Eigenvalues --- 0.36644 0.36657 0.36827 0.36960 0.37288 Eigenvalues --- 0.37374 0.37590 0.37823 0.38110 0.38374 Eigenvalues --- 0.39003 0.39462 0.39710 0.40056 0.40806 Eigenvalues --- 0.41548 0.43100 0.44969 0.45042 0.45663 Eigenvalues --- 0.46889 0.47031 0.47535 0.47784 0.48150 Eigenvalues --- 0.48239 0.48651 0.49488 0.49711 0.49813 Eigenvalues --- 0.50269 0.50456 0.55814 0.57554 0.62869 Eigenvalues --- 0.65376 0.69123 0.87620 0.88365 0.88576 Eigenvalues --- 0.89233 Angle between quadratic step and forces= 81.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065809 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.19D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53883 0.00000 0.00000 -0.00001 -0.00001 2.53882 R2 2.58550 0.00000 0.00000 0.00001 0.00001 2.58552 R3 2.85435 0.00000 0.00000 -0.00001 -0.00001 2.85434 R4 2.89564 0.00000 0.00000 0.00001 0.00001 2.89565 R5 2.07153 0.00000 0.00000 0.00001 0.00001 2.07154 R6 2.72662 0.00000 0.00000 -0.00002 -0.00002 2.72661 R7 2.63643 0.00000 0.00000 0.00003 0.00003 2.63646 R8 2.90075 0.00000 0.00000 0.00000 0.00000 2.90075 R9 2.06407 0.00000 0.00000 0.00001 0.00001 2.06408 R10 2.68125 0.00000 0.00000 0.00002 0.00002 2.68128 R11 2.84543 0.00000 0.00000 0.00000 0.00000 2.84543 R12 2.07822 0.00000 0.00000 0.00001 0.00001 2.07823 R13 2.70867 0.00000 0.00000 0.00000 0.00000 2.70867 R14 2.05060 0.00000 0.00000 0.00000 0.00000 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MILTON. Job cpu time: 0 days 16 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 03:39:40 2014.