Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122188.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 122189. 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 4-Feb-2014 ****************************************** %rwf=GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217.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 Tue Feb 4 19:37:15 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0481.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -5.46774 -0.4206 0.0412 6 -3.22026 -0.10721 0.73149 6 -3.53669 -0.99197 1.94075 6 -4.94426 -0.64148 2.46175 6 -5.89779 -0.5357 1.30724 1 -2.78997 -0.80699 2.71852 1 -5.26572 -1.45421 3.12982 1 -6.96507 -0.54408 1.49354 1 -3.32184 0.95703 0.96815 8 -4.14804 -0.40746 -0.32893 8 -1.92515 -0.42777 0.32058 8 -3.41821 -2.36953 1.60391 1 -4.08778 -2.57039 0.92703 8 -4.94456 0.61187 3.15156 1 -4.52841 0.47322 4.01835 6 -6.43441 -0.35245 -1.11539 8 -6.2093 0.551 -2.08767 8 -7.38854 -1.09296 -1.17554 6 -5.35437 1.6929 -1.88074 1 -4.31998 1.46326 -2.13522 1 -5.74276 2.46522 -2.54674 1 -5.40157 2.04733 -0.8476 6 -0.42315 0.84022 -1.08554 6 0.98754 -0.80075 0.0097 6 0.62257 -1.67006 -1.20136 6 -0.90139 -1.60384 -1.49304 6 -1.50301 -0.24453 -1.0378 1 -0.01471 0.86882 -2.10871 1 0.85389 -2.71387 -0.95336 1 -0.98669 -1.67783 -2.58234 1 -2.34843 0.02931 -1.66528 1 0.48523 -1.19692 0.89996 8 0.62992 0.55859 -0.15571 8 2.37762 -0.87596 0.35557 8 1.31986 -1.25064 -2.36808 1 2.1922 -1.69237 -2.34347 8 -1.60149 -2.69019 -0.9361 1 -1.90746 -2.42264 -0.04683 6 -1.02152 2.22288 -0.76132 8 -0.22542 3.27815 -0.5649 8 -2.22481 2.38578 -0.73272 6 1.20983 3.25397 -0.68662 1 1.52863 2.64747 -1.5392 1 1.49117 4.2937 -0.86186 1 1.66652 2.89048 0.23487 6 4.29279 0.44405 0.9047 6 6.14817 -0.84635 0.14701 6 5.6401 -0.45005 -1.25702 6 4.12593 -0.65808 -1.38254 6 3.3276 0.0348 -0.22138 1 4.85381 1.31856 0.56564 1 6.13966 -1.09528 -1.99361 1 3.82207 -0.21609 -2.33554 1 2.80979 0.91644 -0.58844 1 6.36238 -1.91985 0.18958 8 5.19503 -0.63279 1.17513 8 7.32049 -0.0891 0.3603 1 7.6374 -0.27005 1.2594 8 5.88364 0.91934 -1.53858 1 6.75169 1.12715 -1.15013 8 3.83645 -2.05674 -1.44157 1 3.40218 -2.27003 -0.59367 6 3.51609 0.93039 2.13539 8 3.36598 0.20528 3.25286 8 3.03066 2.04022 2.08349 6 3.66058 -1.1982 3.37335 1 3.09846 -1.5226 4.2513 1 3.32897 -1.74639 2.49235 1 4.72808 -1.35667 3.53484 NAtoms= 69 NQM= 69 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 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 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Feb 4 19:37:15 2014, MaxMem= 1048576000 cpu: 1.8 (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) 1.342 estimate D2E/DX2 ! ! R2 R(1,10) 1.3707 estimate D2E/DX2 ! ! R3 R(1,16) 1.5089 estimate D2E/DX2 ! ! R4 R(2,3) 1.5314 estimate D2E/DX2 ! ! R5 R(2,9) 1.095 estimate D2E/DX2 ! ! R6 R(2,10) 1.4406 estimate D2E/DX2 ! ! R7 R(2,11) 1.396 estimate D2E/DX2 ! ! R8 R(3,4) 1.5413 estimate D2E/DX2 ! ! R9 R(3,6) 1.094 estimate D2E/DX2 ! ! R10 R(3,12) 1.4231 estimate D2E/DX2 ! ! R11 R(4,5) 1.5011 estimate D2E/DX2 ! ! R12 R(4,7) 1.1001 estimate D2E/DX2 ! ! R13 R(4,14) 1.4306 estimate D2E/DX2 ! ! R14 R(5,8) 1.0835 estimate D2E/DX2 ! ! R15 R(11,27) 1.4342 estimate D2E/DX2 ! ! R16 R(12,13) 0.9731 estimate D2E/DX2 ! ! R17 R(14,15) 0.9715 estimate D2E/DX2 ! ! R18 R(16,17) 1.3462 estimate D2E/DX2 ! ! R19 R(16,18) 1.2093 estimate D2E/DX2 ! ! R20 R(17,19) 1.4414 estimate D2E/DX2 ! ! R21 R(19,20) 1.0897 estimate D2E/DX2 ! ! R22 R(19,21) 1.0913 estimate D2E/DX2 ! ! R23 R(19,22) 1.0933 estimate D2E/DX2 ! ! R24 R(23,27) 1.5314 estimate D2E/DX2 ! ! R25 R(23,28) 1.102 estimate D2E/DX2 ! ! R26 R(23,33) 1.4328 estimate D2E/DX2 ! ! R27 R(23,39) 1.5411 estimate D2E/DX2 ! ! R28 R(24,25) 1.5348 estimate D2E/DX2 ! ! R29 R(24,32) 1.0963 estimate D2E/DX2 ! ! R30 R(24,33) 1.4153 estimate D2E/DX2 ! ! R31 R(24,34) 1.4344 estimate D2E/DX2 ! ! R32 R(25,26) 1.553 estimate D2E/DX2 ! ! R33 R(25,29) 1.0975 estimate D2E/DX2 ! ! R34 R(25,35) 1.4224 estimate D2E/DX2 ! ! R35 R(26,27) 1.5546 estimate D2E/DX2 ! ! R36 R(26,30) 1.0951 estimate D2E/DX2 ! ! R37 R(26,37) 1.4073 estimate D2E/DX2 ! ! R38 R(27,31) 1.0879 estimate D2E/DX2 ! ! R39 R(34,50) 1.437 estimate D2E/DX2 ! ! R40 R(35,36) 0.9781 estimate D2E/DX2 ! ! R41 R(37,38) 0.9778 estimate D2E/DX2 ! ! R42 R(39,40) 1.3364 estimate D2E/DX2 ! ! R43 R(39,41) 1.2146 estimate D2E/DX2 ! ! R44 R(40,42) 1.4406 estimate D2E/DX2 ! ! R45 R(42,43) 1.0938 estimate D2E/DX2 ! ! R46 R(42,44) 1.0913 estimate D2E/DX2 ! ! R47 R(42,45) 1.0908 estimate D2E/DX2 ! ! R48 R(46,50) 1.5385 estimate D2E/DX2 ! ! R49 R(46,51) 1.0929 estimate D2E/DX2 ! ! R50 R(46,56) 1.4306 estimate D2E/DX2 ! ! R51 R(46,63) 1.5344 estimate D2E/DX2 ! ! R52 R(47,48) 1.5448 estimate D2E/DX2 ! ! R53 R(47,55) 1.0955 estimate D2E/DX2 ! ! R54 R(47,56) 1.4181 estimate D2E/DX2 ! ! R55 R(47,57) 1.4118 estimate D2E/DX2 ! ! R56 R(48,49) 1.5335 estimate D2E/DX2 ! ! R57 R(48,52) 1.0993 estimate D2E/DX2 ! ! R58 R(48,59) 1.4191 estimate D2E/DX2 ! ! R59 R(49,50) 1.5703 estimate D2E/DX2 ! ! R60 R(49,53) 1.0936 estimate D2E/DX2 ! ! R61 R(49,61) 1.4295 estimate D2E/DX2 ! ! R62 R(50,54) 1.0864 estimate D2E/DX2 ! ! R63 R(57,58) 0.9703 estimate D2E/DX2 ! ! R64 R(59,60) 0.9734 estimate D2E/DX2 ! ! R65 R(61,62) 0.9762 estimate D2E/DX2 ! ! R66 R(63,64) 1.3405 estimate D2E/DX2 ! ! R67 R(63,65) 1.2125 estimate D2E/DX2 ! ! R68 R(64,66) 1.4391 estimate D2E/DX2 ! ! R69 R(66,67) 1.0918 estimate D2E/DX2 ! ! R70 R(66,68) 1.0893 estimate D2E/DX2 ! ! R71 R(66,69) 1.0912 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.3392 estimate D2E/DX2 ! ! A2 A(5,1,16) 121.4457 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.167 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.8203 estimate D2E/DX2 ! ! A5 A(3,2,10) 109.1326 estimate D2E/DX2 ! ! A6 A(3,2,11) 106.9442 estimate D2E/DX2 ! ! A7 A(9,2,10) 107.5729 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.8925 estimate D2E/DX2 ! ! A9 A(10,2,11) 109.447 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.9191 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.825 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.803 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.1566 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.0967 estimate D2E/DX2 ! ! A15 A(6,3,12) 105.9708 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.6429 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.7062 estimate D2E/DX2 ! ! A18 A(3,4,14) 111.248 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.4823 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.9978 estimate D2E/DX2 ! ! A21 A(7,4,14) 110.7538 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.8739 estimate D2E/DX2 ! ! A23 A(1,5,8) 118.5903 estimate D2E/DX2 ! ! A24 A(4,5,8) 119.5341 estimate D2E/DX2 ! ! A25 A(1,10,2) 115.0421 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.4996 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.8896 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.7641 estimate D2E/DX2 ! ! A29 A(1,16,17) 118.4763 estimate D2E/DX2 ! ! A30 A(1,16,18) 121.0609 estimate D2E/DX2 ! ! A31 A(17,16,18) 120.4623 estimate D2E/DX2 ! ! A32 A(16,17,19) 121.8134 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.2568 estimate D2E/DX2 ! ! A34 A(17,19,21) 105.1856 estimate D2E/DX2 ! ! A35 A(17,19,22) 111.5241 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.1485 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.2685 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.3853 estimate D2E/DX2 ! ! A39 A(27,23,28) 107.9795 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.0277 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.804 estimate D2E/DX2 ! ! A42 A(28,23,33) 109.5862 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.4182 estimate D2E/DX2 ! ! A44 A(33,23,39) 108.9776 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.0955 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.0605 estimate D2E/DX2 ! ! A47 A(25,24,34) 113.0176 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.0393 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.2543 estimate D2E/DX2 ! ! A50 A(33,24,34) 108.869 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.9405 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.0748 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.3235 estimate D2E/DX2 ! ! A54 A(26,25,29) 106.8467 estimate D2E/DX2 ! ! A55 A(26,25,35) 108.3255 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.2504 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.2244 estimate D2E/DX2 ! ! A58 A(25,26,30) 105.0914 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.3909 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.6745 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.5032 estimate D2E/DX2 ! ! A62 A(30,26,37) 107.6226 estimate D2E/DX2 ! ! A63 A(11,27,23) 109.1224 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.2322 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.4705 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.7147 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.5927 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.6052 estimate D2E/DX2 ! ! A69 A(23,33,24) 116.7661 estimate D2E/DX2 ! ! A70 A(24,34,50) 120.7052 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.4636 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.7215 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.5366 estimate D2E/DX2 ! ! A74 A(23,39,41) 120.6605 estimate D2E/DX2 ! ! A75 A(40,39,41) 118.7371 estimate D2E/DX2 ! ! A76 A(39,40,42) 124.5979 estimate D2E/DX2 ! ! A77 A(40,42,43) 111.4419 estimate D2E/DX2 ! ! A78 A(40,42,44) 104.7393 estimate D2E/DX2 ! ! A79 A(40,42,45) 110.5688 estimate D2E/DX2 ! ! A80 A(43,42,44) 109.1468 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.5901 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.1949 estimate D2E/DX2 ! ! A83 A(50,46,51) 107.9268 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.4975 estimate D2E/DX2 ! ! A85 A(50,46,63) 110.7195 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.7061 estimate D2E/DX2 ! ! A87 A(51,46,63) 104.7768 estimate D2E/DX2 ! ! A88 A(56,46,63) 113.9657 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.5492 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.53 estimate D2E/DX2 ! ! A91 A(48,47,57) 105.8309 estimate D2E/DX2 ! ! A92 A(55,47,56) 104.5261 estimate D2E/DX2 ! ! A93 A(55,47,57) 110.9375 estimate D2E/DX2 ! ! A94 A(56,47,57) 111.5798 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.3657 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.9966 estimate D2E/DX2 ! ! A97 A(47,48,59) 111.804 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.3147 estimate D2E/DX2 ! ! A99 A(49,48,59) 106.5055 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.8215 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.433 estimate D2E/DX2 ! ! A102 A(48,49,53) 106.9089 estimate D2E/DX2 ! ! A103 A(48,49,61) 109.636 estimate D2E/DX2 ! ! A104 A(50,49,53) 108.9548 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.0577 estimate D2E/DX2 ! ! A106 A(53,49,61) 107.6491 estimate D2E/DX2 ! ! A107 A(34,50,46) 106.8258 estimate D2E/DX2 ! ! A108 A(34,50,49) 110.692 estimate D2E/DX2 ! ! A109 A(34,50,54) 109.5677 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.856 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.2964 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.5231 estimate D2E/DX2 ! ! A113 A(46,56,47) 113.589 estimate D2E/DX2 ! ! A114 A(47,57,58) 108.1287 estimate D2E/DX2 ! ! A115 A(48,59,60) 106.2517 estimate D2E/DX2 ! ! A116 A(49,61,62) 105.5444 estimate D2E/DX2 ! ! A117 A(46,63,64) 123.6307 estimate D2E/DX2 ! ! A118 A(46,63,65) 117.2874 estimate D2E/DX2 ! ! A119 A(64,63,65) 119.0762 estimate D2E/DX2 ! ! A120 A(63,64,66) 125.0562 estimate D2E/DX2 ! ! A121 A(64,66,67) 104.5786 estimate D2E/DX2 ! ! A122 A(64,66,68) 111.1463 estimate D2E/DX2 ! ! A123 A(64,66,69) 110.7487 estimate D2E/DX2 ! ! A124 A(67,66,68) 110.1265 estimate D2E/DX2 ! ! A125 A(67,66,69) 109.9691 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.1453 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 0.9977 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.4792 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 178.3232 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.1537 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -18.6219 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 163.8789 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 136.4759 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -43.7858 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -45.9445 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 133.7939 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 55.3487 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -64.7638 estimate D2E/DX2 ! ! D13 D(9,2,3,12) 179.101 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -63.5416 estimate D2E/DX2 ! ! D15 D(10,2,3,6) 176.3459 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 60.2107 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 178.1585 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 58.046 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -58.0893 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 49.4524 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -72.0514 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 166.1725 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 153.5475 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -83.6877 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 35.4528 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 45.3818 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 164.4392 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -74.0106 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 164.6679 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -76.2747 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 45.2755 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -77.5986 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 41.4588 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 163.009 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -63.4993 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 58.4106 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 178.611 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -15.81 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 164.6713 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -133.7672 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 46.7141 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 105.5594 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -73.9593 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -74.8049 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 164.8268 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 44.9513 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 114.1467 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -127.6369 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -7.6419 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -19.1583 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 161.1018 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 89.6276 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -151.1263 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -32.6523 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 172.3167 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 56.3071 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -65.9687 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 52.1623 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -63.8473 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 173.8768 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -69.0867 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 174.9038 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 52.6279 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 36.7906 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -82.4049 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 159.1061 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 170.617 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -12.3699 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -71.0524 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 105.9608 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 48.1667 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -134.8202 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 63.1497 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -53.6778 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -176.1354 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -58.3554 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -175.1829 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 62.3596 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 177.3977 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 60.5703 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -61.8873 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 23.7493 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -97.7875 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 150.2339 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 89.9803 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -152.294 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -36.529 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 28.6983 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 146.1168 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -97.1252 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 146.2773 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -96.3042 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 20.4539 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -93.7742 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 23.6443 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 140.4024 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 84.9142 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -152.847 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -35.6937 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -90.2753 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 27.5488 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 149.8173 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 154.5051 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -87.6708 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 34.5977 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 36.0392 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 153.8634 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -83.8682 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 92.0809 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -33.5911 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -152.6847 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 139.164 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -101.2625 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 20.8772 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 2.7382 estimate D2E/DX2 ! ! D116 D(41,39,40,42) -174.3316 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 40.0666 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 157.9511 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -83.3644 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -165.5684 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 74.3198 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -47.1044 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 75.0579 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -45.0539 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -166.4781 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -51.428 estimate D2E/DX2 ! ! D127 D(63,46,50,49) -171.5398 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 67.036 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 70.9055 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -47.3663 estimate D2E/DX2 ! ! D131 D(63,46,56,47) -164.4758 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 104.8851 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -75.9916 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -139.0036 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 40.1197 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -19.0775 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 160.0457 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 85.7548 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -33.0527 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -155.2272 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -31.335 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -150.1426 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 87.6829 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -154.0483 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 87.1441 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -35.0304 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -29.3957 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -149.947 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 90.0889 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 176.3948 estimate D2E/DX2 ! ! D151 D(55,47,57,58) -63.6624 estimate D2E/DX2 ! ! D152 D(56,47,57,58) 52.4497 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 51.9374 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 171.4618 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -72.1203 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 170.5545 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -69.921 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 46.4969 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -70.197 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 49.3275 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 165.7454 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 37.7128 estimate D2E/DX2 ! ! D163 D(49,48,59,60) 159.5696 estimate D2E/DX2 ! ! D164 D(52,48,59,60) -82.8282 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -131.3293 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -13.5944 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 107.092 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 110.3444 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -131.9207 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -11.2343 estimate D2E/DX2 ! ! D171 D(61,49,50,34) -8.0633 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 109.6716 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -129.6421 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 109.8234 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -15.0337 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -134.227 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -13.1568 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 167.7347 estimate D2E/DX2 ! ! D179 D(63,64,66,67) -159.9294 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -41.1257 estimate D2E/DX2 ! ! D181 D(63,64,66,69) 81.6542 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 388 maximum allowed number of steps= 414. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:37:15 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 C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467739 -0.420601 0.041198 2 6 0 -3.220261 -0.107205 0.731486 3 6 0 -3.536687 -0.991974 1.940750 4 6 0 -4.944262 -0.641476 2.461745 5 6 0 -5.897786 -0.535702 1.307236 6 1 0 -2.789973 -0.806990 2.718522 7 1 0 -5.265721 -1.454212 3.129821 8 1 0 -6.965074 -0.544083 1.493541 9 1 0 -3.321844 0.957034 0.968146 10 8 0 -4.148037 -0.407460 -0.328933 11 8 0 -1.925153 -0.427768 0.320581 12 8 0 -3.418214 -2.369534 1.603910 13 1 0 -4.087783 -2.570393 0.927026 14 8 0 -4.944563 0.611866 3.151561 15 1 0 -4.528406 0.473219 4.018345 16 6 0 -6.434406 -0.352454 -1.115390 17 8 0 -6.209303 0.551000 -2.087674 18 8 0 -7.388538 -1.092955 -1.175540 19 6 0 -5.354367 1.692895 -1.880739 20 1 0 -4.319982 1.463263 -2.135221 21 1 0 -5.742763 2.465218 -2.546743 22 1 0 -5.401572 2.047331 -0.847603 23 6 0 -0.423148 0.840220 -1.085545 24 6 0 0.987540 -0.800751 0.009697 25 6 0 0.622566 -1.670055 -1.201360 26 6 0 -0.901393 -1.603840 -1.493036 27 6 0 -1.503014 -0.244526 -1.037799 28 1 0 -0.014713 0.868821 -2.108708 29 1 0 0.853892 -2.713871 -0.953357 30 1 0 -0.986692 -1.677826 -2.582343 31 1 0 -2.348427 0.029305 -1.665277 32 1 0 0.485226 -1.196915 0.899955 33 8 0 0.629924 0.558594 -0.155711 34 8 0 2.377618 -0.875963 0.355571 35 8 0 1.319861 -1.250639 -2.368075 36 1 0 2.192204 -1.692371 -2.343474 37 8 0 -1.601485 -2.690187 -0.936096 38 1 0 -1.907458 -2.422644 -0.046828 39 6 0 -1.021523 2.222879 -0.761318 40 8 0 -0.225424 3.278155 -0.564896 41 8 0 -2.224807 2.385778 -0.732724 42 6 0 1.209828 3.253970 -0.686622 43 1 0 1.528632 2.647472 -1.539195 44 1 0 1.491168 4.293703 -0.861863 45 1 0 1.666516 2.890479 0.234865 46 6 0 4.292794 0.444049 0.904699 47 6 0 6.148167 -0.846351 0.147011 48 6 0 5.640103 -0.450053 -1.257019 49 6 0 4.125928 -0.658075 -1.382539 50 6 0 3.327604 0.034803 -0.221380 51 1 0 4.853814 1.318561 0.565637 52 1 0 6.139662 -1.095279 -1.993605 53 1 0 3.822074 -0.216093 -2.335544 54 1 0 2.809785 0.916444 -0.588439 55 1 0 6.362384 -1.919852 0.189582 56 8 0 5.195028 -0.632793 1.175128 57 8 0 7.320493 -0.089103 0.360298 58 1 0 7.637402 -0.270051 1.259402 59 8 0 5.883644 0.919342 -1.538580 60 1 0 6.751690 1.127145 -1.150126 61 8 0 3.836446 -2.056737 -1.441569 62 1 0 3.402177 -2.270028 -0.593668 63 6 0 3.516088 0.930385 2.135391 64 8 0 3.365983 0.205281 3.252865 65 8 0 3.030662 2.040216 2.083490 66 6 0 3.660575 -1.198197 3.373353 67 1 0 3.098464 -1.522602 4.251296 68 1 0 3.328973 -1.746389 2.492353 69 1 0 4.728080 -1.356665 3.534843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969439 0.0471434 0.0461293 Leave Link 202 at Tue Feb 4 19:37:15 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.0900418126 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:37:15 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:37:17 2014, MaxMem= 1048576000 cpu: 11.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:37:17 2014, MaxMem= 1048576000 cpu: 0.8 (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= -2172.10308049458 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 4 19:37:19 2014, MaxMem= 1048576000 cpu: 18.9 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2171.38366206298 DIIS: error= 1.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.38366206298 IErMin= 1 ErrMin= 1.80D-02 ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.187 Goal= None Shift= 0.000 GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.34D-03 MaxDP=2.14D-01 OVMax= 2.74D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-03 CP: 9.94D-01 E= -2171.58354191361 Delta-E= -0.199879850624 Rises=F Damp=T DIIS: error= 1.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.58354191361 IErMin= 2 ErrMin= 1.19D-02 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: 0.218D+00 0.782D+00 Coeff-En: 0.357D+00 0.643D+00 Coeff: 0.234D+00 0.766D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=6.06D-02 DE=-2.00D-01 OVMax= 1.82D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.10D-04 CP: 9.88D-01 7.05D-01 E= -2172.06307390486 Delta-E= -0.479531991253 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.06307390486 IErMin= 2 ErrMin= 1.19D-02 ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.62D-01 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: 0.648D-01 0.458D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.570D-01 0.403D+00 0.540D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.99D-04 MaxDP=5.20D-02 DE=-4.80D-01 OVMax= 9.98D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.80D-04 CP: 9.92D-01 8.14D-01 3.90D-01 E= -2172.13713070524 Delta-E= -0.074056800375 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.13713070524 IErMin= 4 ErrMin= 6.09D-03 ErrMax= 6.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 1.21D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.977D-02 0.121D+00 0.356D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.249D+00 0.751D+00 Coeff: 0.917D-02 0.113D+00 0.349D+00 0.528D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=2.16D-02 DE=-7.41D-02 OVMax= 3.50D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 9.92D-01 7.72D-01 5.53D-01 5.05D-01 E= -2172.16241084218 Delta-E= -0.025280136947 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16241084218 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.51D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.170D-02 0.209D-01 0.142D+00 0.297D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D-02 0.206D-01 0.140D+00 0.293D+00 0.545D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.47D-05 MaxDP=4.71D-03 DE=-2.53D-02 OVMax= 9.39D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.64D-05 CP: 9.91D-01 7.77D-01 5.60D-01 5.76D-01 5.23D-01 E= -2172.16390980080 Delta-E= -0.001498958622 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16390980080 IErMin= 6 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.131D-03 0.242D-04 0.439D-01 0.110D+00 0.296D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-03 0.241D-04 0.437D-01 0.110D+00 0.295D+00 0.551D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.78D-03 DE=-1.50D-03 OVMax= 2.08D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.23D-05 CP: 9.91D-01 7.77D-01 5.59D-01 5.82D-01 5.79D-01 CP: 5.90D-01 E= -2172.16401315662 Delta-E= -0.000103355815 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16401315662 IErMin= 7 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.148D-04-0.166D-02 0.171D-01 0.462D-01 0.147D+00 0.348D+00 Coeff-Com: 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.498D-01 Coeff-En: 0.950D+00 Coeff: 0.147D-04-0.166D-02 0.171D-01 0.461D-01 0.147D+00 0.348D+00 Coeff: 0.444D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=8.70D-04 DE=-1.03D-04 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16431312089 Delta-E= -0.000299964267 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431312089 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=8.70D-04 DE=-3.00D-04 OVMax= 8.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -2172.16431219523 Delta-E= 0.000000925656 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16431312089 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 7.18D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.544D+00 0.456D+00 Coeff-En: 0.545D+00 0.455D+00 Coeff: 0.544D+00 0.456D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=6.61D-04 DE= 9.26D-07 OVMax= 8.74D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 9.64D-01 E= -2172.16431749247 Delta-E= -0.000005297244 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16431749247 IErMin= 3 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 7.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01 0.337D+00 0.638D+00 Coeff: 0.241D-01 0.337D+00 0.638D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.31D-04 DE=-5.30D-06 OVMax= 3.23D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.78D-07 CP: 1.00D+00 9.84D-01 6.74D-01 E= -2172.16431931156 Delta-E= -0.000001819091 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431931156 IErMin= 4 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.185D+00 0.379D+00 0.440D+00 Coeff: -0.387D-02 0.185D+00 0.379D+00 0.440D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=3.84D-05 DE=-1.82D-06 OVMax= 6.84D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 9.85D-01 6.79D-01 4.76D-01 E= -2172.16431940971 Delta-E= -0.000000098144 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431940971 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.101D+00 0.208D+00 0.262D+00 0.433D+00 Coeff: -0.293D-02 0.101D+00 0.208D+00 0.262D+00 0.433D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.12D-05 DE=-9.81D-08 OVMax= 1.99D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 9.85D-01 6.79D-01 4.86D-01 6.44D-01 E= -2172.16431941233 Delta-E= -0.000000002624 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431941233 IErMin= 6 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.318D-01 0.660D-01 0.882D-01 0.221D+00 0.594D+00 Coeff: -0.109D-02 0.318D-01 0.660D-01 0.882D-01 0.221D+00 0.594D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.87D-06 DE=-2.62D-09 OVMax= 5.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 9.85D-01 6.79D-01 4.86D-01 6.86D-01 CP: 7.89D-01 E= -2172.16431941275 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16431941275 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.642D-02 0.134D-01 0.197D-01 0.735D-01 0.348D+00 Coeff-Com: 0.539D+00 Coeff: -0.282D-03 0.642D-02 0.134D-01 0.197D-01 0.735D-01 0.348D+00 Coeff: 0.539D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=9.42D-07 DE=-4.19D-10 OVMax= 1.77D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.38D-09 CP: 1.00D+00 9.85D-01 6.79D-01 4.87D-01 6.85D-01 CP: 8.56D-01 7.04D-01 E= -2172.16431941293 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16431941293 IErMin= 8 ErrMin= 5.71D-08 ErrMax= 5.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-05-0.123D-02-0.252D-02-0.233D-02 0.807D-02 0.114D+00 Coeff-Com: 0.319D+00 0.565D+00 Coeff: 0.555D-05-0.123D-02-0.252D-02-0.233D-02 0.807D-02 0.114D+00 Coeff: 0.319D+00 0.565D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=3.57D-07 DE=-1.76D-10 OVMax= 3.33D-07 SCF Done: E(RB3LYP) = -2172.16431941 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0087 KE= 2.153508816105D+03 PE=-1.553175118571D+04 EE= 5.983988008376D+03 Leave Link 502 at Tue Feb 4 19:39:48 2014, MaxMem= 1048576000 cpu: 1184.2 (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 -- -19.20570 -19.20143 -19.19977 -19.19331 -19.19047 Alpha occ. eigenvalues -- -19.19012 -19.18813 -19.18532 -19.18475 -19.18176 Alpha occ. eigenvalues -- -19.17393 -19.16533 -19.16515 -19.15440 -19.14569 Alpha occ. eigenvalues -- -19.14051 -19.14007 -19.13555 -10.33204 -10.32970 Alpha occ. eigenvalues -- -10.32283 -10.31428 -10.30880 -10.30789 -10.27434 Alpha occ. eigenvalues -- -10.27374 -10.26936 -10.26905 -10.26471 -10.26205 Alpha occ. eigenvalues -- -10.26153 -10.26012 -10.25723 -10.24882 -10.24704 Alpha occ. eigenvalues -- -10.24642 -10.24521 -10.23883 -10.20463 -1.11849 Alpha occ. eigenvalues -- -1.11306 -1.11080 -1.10053 -1.09727 -1.09472 Alpha occ. eigenvalues -- -1.06257 -1.05422 -1.04631 -1.04429 -1.03423 Alpha occ. eigenvalues -- -1.03319 -1.03086 -1.02785 -1.02617 -1.02369 Alpha occ. eigenvalues -- -1.01742 -1.01296 -0.81940 -0.81295 -0.81113 Alpha occ. eigenvalues -- -0.78514 -0.77352 -0.77018 -0.73817 -0.73556 Alpha occ. eigenvalues -- -0.72551 -0.69847 -0.69372 -0.69022 -0.67705 Alpha occ. eigenvalues -- -0.66038 -0.64473 -0.60795 -0.60159 -0.59684 Alpha occ. eigenvalues -- -0.58465 -0.57754 -0.57193 -0.57142 -0.56279 Alpha occ. eigenvalues -- -0.55572 -0.55150 -0.54423 -0.54075 -0.53683 Alpha occ. eigenvalues -- -0.53066 -0.52672 -0.52269 -0.51753 -0.51236 Alpha occ. eigenvalues -- -0.50418 -0.49627 -0.49178 -0.48728 -0.48531 Alpha occ. eigenvalues -- -0.48151 -0.48051 -0.47642 -0.47306 -0.46823 Alpha occ. eigenvalues -- -0.46600 -0.46310 -0.45551 -0.45016 -0.44771 Alpha occ. eigenvalues -- -0.44036 -0.43463 -0.42881 -0.42591 -0.42330 Alpha occ. eigenvalues -- -0.42245 -0.42016 -0.41362 -0.41098 -0.40469 Alpha occ. eigenvalues -- -0.40078 -0.39811 -0.39435 -0.38613 -0.38127 Alpha occ. eigenvalues -- -0.38082 -0.37789 -0.37322 -0.36572 -0.36163 Alpha occ. eigenvalues -- -0.35545 -0.35382 -0.35183 -0.34674 -0.33698 Alpha occ. eigenvalues -- -0.33335 -0.33136 -0.32908 -0.32234 -0.31603 Alpha occ. eigenvalues -- -0.30875 -0.30815 -0.30453 -0.29925 -0.29610 Alpha occ. eigenvalues -- -0.29414 -0.29113 -0.28757 -0.28691 -0.27833 Alpha occ. eigenvalues -- -0.27593 -0.27415 -0.27125 -0.25378 -0.25252 Alpha virt. eigenvalues -- -0.03969 -0.01178 -0.00547 0.03557 0.03737 Alpha virt. eigenvalues -- 0.04395 0.06201 0.06387 0.07129 0.07941 Alpha virt. eigenvalues -- 0.08797 0.08890 0.09452 0.09958 0.10626 Alpha virt. eigenvalues -- 0.10640 0.11478 0.11521 0.11701 0.11985 Alpha virt. eigenvalues -- 0.12207 0.12630 0.12985 0.13321 0.13701 Alpha virt. eigenvalues -- 0.13916 0.14102 0.14854 0.15031 0.15335 Alpha virt. eigenvalues -- 0.15758 0.15899 0.16233 0.16315 0.16499 Alpha virt. eigenvalues -- 0.16735 0.17583 0.17693 0.17987 0.18234 Alpha virt. eigenvalues -- 0.18514 0.18769 0.19223 0.19592 0.20109 Alpha virt. eigenvalues -- 0.20266 0.20345 0.20401 0.20952 0.22306 Alpha virt. eigenvalues -- 0.22702 0.23130 0.23627 0.24236 0.24780 Alpha virt. eigenvalues -- 0.25125 0.25290 0.26171 0.26987 0.27663 Alpha virt. eigenvalues -- 0.28562 0.29115 0.30328 0.31794 0.32121 Alpha virt. eigenvalues -- 0.32754 0.33302 0.35387 0.35903 0.36673 Alpha virt. eigenvalues -- 0.37118 0.38931 0.39342 0.41322 0.41826 Alpha virt. eigenvalues -- 0.45607 0.48031 0.48503 0.48866 0.49225 Alpha virt. eigenvalues -- 0.49493 0.50671 0.50859 0.51433 0.52337 Alpha virt. eigenvalues -- 0.52419 0.53088 0.53554 0.54022 0.54477 Alpha virt. eigenvalues -- 0.54606 0.55791 0.56193 0.56419 0.57177 Alpha virt. eigenvalues -- 0.57437 0.57780 0.58113 0.58218 0.58561 Alpha virt. eigenvalues -- 0.58978 0.59517 0.59916 0.60162 0.60388 Alpha virt. eigenvalues -- 0.60970 0.61439 0.61862 0.62278 0.62758 Alpha virt. eigenvalues -- 0.63252 0.63759 0.64527 0.65259 0.65463 Alpha virt. eigenvalues -- 0.66502 0.67123 0.67429 0.67645 0.68452 Alpha virt. eigenvalues -- 0.69406 0.69777 0.69909 0.70640 0.71357 Alpha virt. eigenvalues -- 0.71896 0.73084 0.73522 0.73745 0.74949 Alpha virt. eigenvalues -- 0.76282 0.76731 0.77012 0.77885 0.78370 Alpha virt. eigenvalues -- 0.78947 0.79237 0.79706 0.79905 0.81094 Alpha virt. eigenvalues -- 0.81302 0.81687 0.82437 0.82681 0.83392 Alpha virt. eigenvalues -- 0.83984 0.84140 0.84713 0.85038 0.85086 Alpha virt. eigenvalues -- 0.85520 0.85545 0.86258 0.87068 0.87352 Alpha virt. eigenvalues -- 0.87524 0.87590 0.87913 0.88441 0.88687 Alpha virt. eigenvalues -- 0.89210 0.89549 0.89849 0.90266 0.91551 Alpha virt. eigenvalues -- 0.91696 0.92809 0.93384 0.93405 0.94146 Alpha virt. eigenvalues -- 0.94256 0.95344 0.95495 0.95957 0.96980 Alpha virt. eigenvalues -- 0.97307 0.97622 0.98979 0.99415 0.99759 Alpha virt. eigenvalues -- 1.00435 1.01123 1.02117 1.02338 1.03109 Alpha virt. eigenvalues -- 1.03893 1.04173 1.04804 1.04942 1.06246 Alpha virt. eigenvalues -- 1.06880 1.07280 1.07607 1.08723 1.09335 Alpha virt. eigenvalues -- 1.09424 1.10155 1.10317 1.11212 1.11906 Alpha virt. eigenvalues -- 1.12164 1.12681 1.13309 1.13599 1.14795 Alpha virt. eigenvalues -- 1.14871 1.16111 1.16159 1.18025 1.18442 Alpha virt. eigenvalues -- 1.18730 1.19950 1.20406 1.21182 1.22491 Alpha virt. eigenvalues -- 1.23786 1.24738 1.24900 1.25413 1.26194 Alpha virt. eigenvalues -- 1.26359 1.27167 1.28897 1.29145 1.30548 Alpha virt. eigenvalues -- 1.31280 1.31941 1.33210 1.33428 1.34270 Alpha virt. eigenvalues -- 1.34703 1.35854 1.36111 1.37092 1.37436 Alpha virt. eigenvalues -- 1.38599 1.39853 1.40349 1.40740 1.41584 Alpha virt. eigenvalues -- 1.42878 1.43751 1.44057 1.44880 1.46005 Alpha virt. eigenvalues -- 1.46555 1.47384 1.47774 1.48675 1.49577 Alpha virt. eigenvalues -- 1.50425 1.51581 1.52404 1.53188 1.53740 Alpha virt. eigenvalues -- 1.54056 1.54584 1.55169 1.56219 1.56433 Alpha virt. eigenvalues -- 1.58175 1.59409 1.60858 1.61232 1.61882 Alpha virt. eigenvalues -- 1.62123 1.63798 1.63958 1.64790 1.65254 Alpha virt. eigenvalues -- 1.65646 1.65909 1.67110 1.67899 1.68347 Alpha virt. eigenvalues -- 1.69640 1.70219 1.70773 1.70982 1.72226 Alpha virt. eigenvalues -- 1.72576 1.72800 1.73632 1.74358 1.74505 Alpha virt. eigenvalues -- 1.74903 1.75936 1.76349 1.76382 1.76745 Alpha virt. eigenvalues -- 1.77113 1.78052 1.78456 1.79277 1.79895 Alpha virt. eigenvalues -- 1.80305 1.80981 1.81398 1.81906 1.82749 Alpha virt. eigenvalues -- 1.83024 1.84042 1.84317 1.85403 1.85755 Alpha virt. eigenvalues -- 1.86240 1.87026 1.87949 1.88536 1.89055 Alpha virt. eigenvalues -- 1.89515 1.89998 1.90690 1.91076 1.91339 Alpha virt. eigenvalues -- 1.92435 1.92539 1.93072 1.94151 1.94877 Alpha virt. eigenvalues -- 1.95671 1.96217 1.96820 1.97425 1.97902 Alpha virt. eigenvalues -- 1.98497 1.99058 1.99654 1.99986 2.00735 Alpha virt. eigenvalues -- 2.00891 2.01797 2.02062 2.02357 2.03498 Alpha virt. eigenvalues -- 2.04183 2.04565 2.05494 2.06798 2.07931 Alpha virt. eigenvalues -- 2.08226 2.08379 2.09040 2.09672 2.11028 Alpha virt. eigenvalues -- 2.11339 2.11565 2.12744 2.13337 2.13491 Alpha virt. eigenvalues -- 2.14184 2.14932 2.16195 2.16783 2.17575 Alpha virt. eigenvalues -- 2.18479 2.19399 2.19616 2.20591 2.21215 Alpha virt. eigenvalues -- 2.21422 2.22713 2.23036 2.24399 2.24682 Alpha virt. eigenvalues -- 2.25293 2.26214 2.27472 2.27865 2.28340 Alpha virt. eigenvalues -- 2.28685 2.29794 2.30212 2.30869 2.31677 Alpha virt. eigenvalues -- 2.32121 2.33308 2.35925 2.36974 2.37163 Alpha virt. eigenvalues -- 2.38158 2.38566 2.38869 2.39856 2.41015 Alpha virt. eigenvalues -- 2.43060 2.44511 2.45674 2.46006 2.46783 Alpha virt. eigenvalues -- 2.48027 2.48676 2.50588 2.51725 2.52323 Alpha virt. eigenvalues -- 2.52334 2.53265 2.54630 2.54760 2.55444 Alpha virt. eigenvalues -- 2.55819 2.56964 2.57060 2.57691 2.58597 Alpha virt. eigenvalues -- 2.59953 2.60870 2.62119 2.62602 2.63070 Alpha virt. eigenvalues -- 2.64100 2.64420 2.65023 2.65527 2.66434 Alpha virt. eigenvalues -- 2.67519 2.67631 2.68305 2.68989 2.70666 Alpha virt. eigenvalues -- 2.72184 2.72558 2.74603 2.77359 2.77643 Alpha virt. eigenvalues -- 2.78833 2.80156 2.80852 2.82721 2.83312 Alpha virt. eigenvalues -- 2.85313 2.86372 2.87280 2.88796 2.90057 Alpha virt. eigenvalues -- 2.90489 2.90968 2.93621 2.95261 2.96338 Alpha virt. eigenvalues -- 2.97344 2.98152 2.99170 3.00496 3.01802 Alpha virt. eigenvalues -- 3.03115 3.07535 3.08190 3.09208 3.09902 Alpha virt. eigenvalues -- 3.10804 3.13093 3.16237 3.19350 3.20092 Alpha virt. eigenvalues -- 3.25107 3.70848 3.74625 3.83118 3.86540 Alpha virt. eigenvalues -- 3.88647 3.93011 3.94017 3.96590 4.00457 Alpha virt. eigenvalues -- 4.01161 4.02703 4.04846 4.12750 4.16768 Alpha virt. eigenvalues -- 4.19273 4.22357 4.25919 4.27989 4.29563 Alpha virt. eigenvalues -- 4.30173 4.30765 4.33124 4.35181 4.35699 Alpha virt. eigenvalues -- 4.39107 4.39571 4.44856 4.48060 4.51979 Alpha virt. eigenvalues -- 4.54047 4.58379 4.60136 4.61024 4.66475 Alpha virt. eigenvalues -- 4.69142 4.70332 4.73158 4.91943 4.94736 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.284146 2 C 0.391579 3 C 0.052171 4 C 0.062731 5 C -0.186204 6 H 0.155611 7 H 0.151317 8 H 0.177129 9 H 0.182509 10 O -0.542229 11 O -0.548223 12 O -0.623479 13 H 0.415013 14 O -0.611792 15 H 0.395071 16 C 0.557057 17 O -0.433971 18 O -0.435512 19 C -0.233027 20 H 0.189403 21 H 0.174486 22 H 0.171858 23 C 0.030845 24 C 0.397815 25 C 0.023058 26 C 0.141110 27 C 0.041199 28 H 0.183493 29 H 0.145641 30 H 0.161956 31 H 0.195992 32 H 0.153908 33 O -0.521692 34 O -0.560883 35 O -0.665223 36 H 0.438613 37 O -0.659375 38 H 0.422691 39 C 0.631126 40 O -0.432629 41 O -0.464808 42 C -0.246000 43 H 0.156596 44 H 0.174663 45 H 0.225429 46 C 0.006893 47 C 0.331367 48 C 0.072698 49 C 0.097627 50 C 0.107430 51 H 0.191545 52 H 0.151973 53 H 0.166538 54 H 0.192109 55 H 0.148427 56 O -0.517087 57 O -0.634470 58 H 0.409927 59 O -0.644957 60 H 0.425131 61 O -0.661296 62 H 0.423292 63 C 0.616991 64 O -0.440391 65 O -0.458384 66 C -0.211790 67 H 0.168517 68 H 0.175502 69 H 0.163244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284146 2 C 0.574088 3 C 0.207783 4 C 0.214048 5 C -0.009075 10 O -0.542229 11 O -0.548223 12 O -0.208466 14 O -0.216722 16 C 0.557057 17 O -0.433971 18 O -0.435512 19 C 0.302719 23 C 0.214338 24 C 0.551722 25 C 0.168698 26 C 0.303066 27 C 0.237192 33 O -0.521692 34 O -0.560883 35 O -0.226610 37 O -0.236685 39 C 0.631126 40 O -0.432629 41 O -0.464808 42 C 0.310688 46 C 0.198438 47 C 0.479794 48 C 0.224672 49 C 0.264165 50 C 0.299539 56 O -0.517087 57 O -0.224544 59 O -0.219827 61 O -0.238004 63 C 0.616991 64 O -0.440391 65 O -0.458384 66 C 0.295472 Electronic spatial extent (au): = 23475.3673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9101 Y= -1.2757 Z= 3.2946 Tot= 8.6632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -225.5396 YY= -234.8407 ZZ= -217.2455 XY= -16.4435 XZ= -10.1998 YZ= -19.1442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3357 YY= -8.9654 ZZ= 8.6297 XY= -16.4435 XZ= -10.1998 YZ= -19.1442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 618.4321 YYY= 56.9438 ZZZ= 35.0152 XYY= 54.5111 XXY= 28.5821 XXZ= 192.7263 XZZ= -2.8140 YZZ= 0.3663 YYZ= -19.5691 XYZ= 6.2116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23321.7225 YYYY= -3036.3068 ZZZZ= -3268.5482 XXXY= -756.8100 XXXZ= -482.5252 YYYX= -43.1474 YYYZ= 11.7457 ZZZX= -379.1417 ZZZY= -29.2363 XXYY= -4245.0179 XXZZ= -4231.1507 YYZZ= -1114.3528 XXYZ= -329.8683 YYXZ= -42.1998 ZZXY= -119.6056 N-N= 5.222090041813D+03 E-N=-1.553175116175D+04 KE= 2.153508816105D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 19:39:48 2014, MaxMem= 1048576000 cpu: 2.7 (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 Tue Feb 4 19:39:49 2014, MaxMem= 1048576000 cpu: 3.2 (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 Tue Feb 4 19:39:49 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 Tue Feb 4 19:40:27 2014, MaxMem= 1048576000 cpu: 305.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11206088D+00-5.01902356D-01 1.29617887D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018296 -0.000000638 -0.000001821 2 6 0.000003208 -0.000008274 -0.000005906 3 6 -0.000001197 0.000009223 0.000000477 4 6 -0.000000691 -0.000021181 -0.000012058 5 6 -0.000000331 -0.000000961 0.000007367 6 1 0.000003368 -0.000005247 -0.000001918 7 1 0.000002203 -0.000002964 0.000001243 8 1 0.000000344 -0.000003862 0.000000269 9 1 0.000000063 -0.000000260 0.000006281 10 8 -0.000012066 0.000002488 0.000005929 11 8 -0.000000766 0.000000992 -0.000006274 12 8 -0.000000667 -0.000012169 -0.000001859 13 1 0.000001741 -0.000000693 -0.000002391 14 8 -0.000001716 0.000007568 0.000008808 15 1 0.000002804 -0.000007614 0.000002528 16 6 -0.000010812 -0.000006707 0.000006493 17 8 0.000010515 0.000012251 -0.000000270 18 8 0.000002741 0.000002878 -0.000000476 19 6 -0.000013440 -0.000009094 0.000001696 20 1 0.000002057 0.000001757 0.000003705 21 1 -0.000001922 0.000004832 0.000006749 22 1 0.000002447 0.000001475 0.000005684 23 6 -0.000004861 0.000003642 -0.000002538 24 6 -0.000006340 -0.000001100 -0.000003352 25 6 0.000023034 0.000011668 -0.000015159 26 6 -0.000004588 0.000013323 0.000002008 27 6 -0.000002016 -0.000006289 0.000008603 28 1 0.000001037 0.000002459 0.000000446 29 1 -0.000002363 -0.000000646 -0.000001679 30 1 0.000000807 0.000004412 -0.000002776 31 1 -0.000002526 -0.000001293 -0.000000486 32 1 -0.000000672 -0.000003759 -0.000001198 33 8 0.000011387 -0.000001881 0.000002162 34 8 -0.000004808 0.000004787 0.000007460 35 8 -0.000013133 -0.000003614 0.000005355 36 1 -0.000000464 0.000004658 0.000001219 37 8 -0.000008285 0.000002829 -0.000003008 38 1 0.000004753 0.000001109 -0.000001621 39 6 -0.000008533 -0.000007709 0.000003760 40 8 0.000010331 0.000004386 0.000003643 41 8 0.000002201 -0.000000226 0.000005051 42 6 -0.000010078 0.000005434 0.000002295 43 1 0.000000641 -0.000000256 0.000005482 44 1 -0.000001566 0.000001501 0.000005704 45 1 -0.000000674 -0.000001775 0.000005125 46 6 0.000003336 -0.000015373 -0.000010596 47 6 0.000006736 0.000007442 -0.000004097 48 6 -0.000001294 0.000009557 -0.000009712 49 6 -0.000003098 0.000026266 -0.000001389 50 6 0.000011341 -0.000002034 -0.000004643 51 1 0.000001042 0.000002392 -0.000001602 52 1 0.000000894 0.000002002 -0.000002529 53 1 0.000001298 0.000003941 -0.000001097 54 1 -0.000001555 0.000004806 0.000001454 55 1 -0.000000226 0.000001083 -0.000002741 56 8 -0.000005788 0.000003050 0.000001992 57 8 0.000001431 -0.000007555 -0.000000062 58 1 0.000000231 0.000001750 -0.000001517 59 8 -0.000006993 -0.000000736 0.000003424 60 1 -0.000001902 0.000003184 -0.000003286 61 8 0.000003916 -0.000015127 -0.000007311 62 1 -0.000004527 -0.000000687 -0.000004237 63 6 -0.000008803 0.000008286 0.000017361 64 8 0.000009810 -0.000009969 -0.000016281 65 8 0.000004791 -0.000005377 0.000002737 66 6 -0.000002779 0.000000956 0.000001385 67 1 0.000000566 -0.000005619 -0.000001892 68 1 0.000001020 -0.000003719 -0.000003382 69 1 0.000001090 -0.000003978 -0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026266 RMS 0.000006406 Leave Link 716 at Tue Feb 4 19:40:27 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 0.000020711 RMS 0.000003326 Search for a local minimum. Step number 1 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33261D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00311 0.00312 0.00324 0.00499 Eigenvalues --- 0.00562 0.00648 0.00773 0.00797 0.00867 Eigenvalues --- 0.01049 0.01062 0.01144 0.01155 0.01174 Eigenvalues --- 0.01203 0.01229 0.01236 0.01239 0.01287 Eigenvalues --- 0.01301 0.01386 0.01395 0.01401 0.01439 Eigenvalues --- 0.01477 0.01535 0.01595 0.01744 0.01791 Eigenvalues --- 0.02341 0.02404 0.02478 0.02533 0.02979 Eigenvalues --- 0.03021 0.03209 0.03590 0.04288 0.04429 Eigenvalues --- 0.04474 0.04491 0.04667 0.04723 0.04757 Eigenvalues --- 0.04870 0.04939 0.04959 0.04984 0.05197 Eigenvalues --- 0.05208 0.05471 0.05699 0.05754 0.06077 Eigenvalues --- 0.06081 0.06092 0.06381 0.06510 0.06692 Eigenvalues --- 0.06723 0.06787 0.06898 0.06923 0.06987 Eigenvalues --- 0.07088 0.07217 0.07685 0.07938 0.08046 Eigenvalues --- 0.09140 0.09163 0.09565 0.09955 0.09991 Eigenvalues --- 0.10035 0.10614 0.10716 0.10726 0.10872 Eigenvalues --- 0.11109 0.11911 0.12733 0.13614 0.14091 Eigenvalues --- 0.15330 0.15347 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 0.16744 Eigenvalues --- 0.16782 0.16875 0.17560 0.18408 0.19025 Eigenvalues --- 0.19435 0.19560 0.19598 0.19981 0.20163 Eigenvalues --- 0.20408 0.20480 0.23505 0.24985 0.24985 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25650 0.26437 0.26545 0.27718 Eigenvalues --- 0.27746 0.28068 0.28223 0.28424 0.28454 Eigenvalues --- 0.28665 0.29020 0.31461 0.31525 0.33457 Eigenvalues --- 0.33672 0.33761 0.33957 0.34097 0.34185 Eigenvalues --- 0.34225 0.34246 0.34360 0.34379 0.34403 Eigenvalues --- 0.34438 0.34477 0.34607 0.34664 0.34665 Eigenvalues --- 0.34672 0.34721 0.34847 0.34890 0.35061 Eigenvalues --- 0.35238 0.35580 0.38248 0.38345 0.38801 Eigenvalues --- 0.39393 0.39502 0.39707 0.40006 0.40359 Eigenvalues --- 0.40389 0.40898 0.40947 0.41058 0.41491 Eigenvalues --- 0.41999 0.42094 0.42597 0.43715 0.44434 Eigenvalues --- 0.46284 0.48584 0.51752 0.51824 0.52125 Eigenvalues --- 0.52681 0.52757 0.53081 0.53307 0.54641 Eigenvalues --- 0.55839 0.57083 0.58020 0.97818 0.98804 Eigenvalues --- 1.00301 RFO step: Lambda=-5.30829329D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056988 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.58D-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 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R2 2.59022 -0.00001 0.00000 -0.00002 -0.00002 2.59020 R3 2.85141 0.00000 0.00000 0.00001 0.00001 2.85142 R4 2.89397 0.00000 0.00000 -0.00001 -0.00001 2.89396 R5 2.06917 0.00000 0.00000 0.00001 0.00001 2.06918 R6 2.72239 0.00000 0.00000 -0.00001 -0.00001 2.72239 R7 2.63812 0.00000 0.00000 -0.00001 -0.00001 2.63811 R8 2.91260 0.00000 0.00000 -0.00001 -0.00001 2.91260 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68924 0.00001 0.00000 0.00002 0.00002 2.68926 R11 2.83666 0.00000 0.00000 -0.00001 -0.00001 2.83665 R12 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 R13 2.70351 0.00001 0.00000 0.00003 0.00003 2.70354 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71028 -0.00001 0.00000 -0.00002 -0.00002 2.71025 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83578 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54394 0.00000 0.00000 0.00001 0.00001 2.54395 R19 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 R20 2.72387 -0.00001 0.00000 -0.00003 -0.00003 2.72384 R21 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R22 2.06222 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R24 2.89385 0.00000 0.00000 0.00000 0.00000 2.89385 R25 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 R26 2.70757 0.00001 0.00000 0.00001 0.00001 2.70758 R27 2.91222 0.00000 0.00000 -0.00002 -0.00002 2.91220 R28 2.90032 0.00000 0.00000 0.00000 0.00000 2.90031 R29 2.07166 0.00000 0.00000 0.00001 0.00001 2.07167 R30 2.67453 0.00000 0.00000 -0.00001 -0.00001 2.67452 R31 2.71069 0.00000 0.00000 0.00000 0.00000 2.71069 R32 2.93481 0.00000 0.00000 0.00002 0.00002 2.93483 R33 2.07403 0.00000 0.00000 0.00001 0.00001 2.07403 R34 2.68803 -0.00002 0.00000 -0.00004 -0.00004 2.68799 R35 2.93785 -0.00002 0.00000 -0.00006 -0.00006 2.93780 R36 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 R37 2.65939 0.00000 0.00000 0.00000 0.00000 2.65939 R38 2.05575 0.00000 0.00000 0.00000 0.00000 2.05576 R39 2.71545 0.00001 0.00000 0.00002 0.00002 2.71547 R40 1.84838 0.00000 0.00000 0.00000 0.00000 1.84837 R41 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 R42 2.52543 0.00000 0.00000 0.00001 0.00001 2.52544 R43 2.29526 0.00000 0.00000 0.00000 0.00000 2.29525 R44 2.72235 -0.00001 0.00000 -0.00002 -0.00002 2.72233 R45 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R46 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R47 2.06130 0.00000 0.00000 0.00001 0.00001 2.06130 R48 2.90743 0.00000 0.00000 -0.00001 -0.00001 2.90742 R49 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R50 2.70353 -0.00001 0.00000 -0.00002 -0.00002 2.70351 R51 2.89960 0.00001 0.00000 0.00003 0.00003 2.89963 R52 2.91929 0.00001 0.00000 0.00003 0.00003 2.91933 R53 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 R54 2.67989 0.00000 0.00000 0.00000 0.00000 2.67989 R55 2.66797 0.00000 0.00000 0.00000 0.00000 2.66797 R56 2.89798 0.00000 0.00000 0.00000 0.00000 2.89797 R57 2.07735 0.00000 0.00000 0.00000 0.00000 2.07736 R58 2.68170 -0.00001 0.00000 -0.00001 -0.00001 2.68169 R59 2.96735 0.00000 0.00000 0.00000 0.00000 2.96735 R60 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 R61 2.70141 0.00002 0.00000 0.00005 0.00005 2.70146 R62 2.05291 0.00000 0.00000 0.00001 0.00001 2.05292 R63 1.83368 0.00000 0.00000 0.00000 0.00000 1.83368 R64 1.83953 0.00000 0.00000 0.00000 0.00000 1.83953 R65 1.84480 0.00000 0.00000 0.00000 0.00000 1.84481 R66 2.53326 -0.00001 0.00000 -0.00001 -0.00001 2.53325 R67 2.29122 0.00000 0.00000 0.00000 0.00000 2.29121 R68 2.71953 0.00000 0.00000 -0.00001 -0.00001 2.71952 R69 2.06317 0.00000 0.00000 0.00000 0.00000 2.06318 R70 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R71 2.06210 0.00000 0.00000 0.00000 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1.91085 A20 1.88492 0.00000 0.00000 0.00000 0.00000 1.88492 A21 1.93302 0.00000 0.00000 -0.00002 -0.00002 1.93300 A22 2.12710 0.00000 0.00000 -0.00001 -0.00001 2.12709 A23 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A24 2.08626 0.00000 0.00000 0.00001 0.00001 2.08628 A25 2.00786 0.00000 0.00000 0.00000 0.00000 2.00786 A26 2.12057 0.00000 0.00000 0.00001 0.00001 2.12058 A27 1.88303 0.00000 0.00000 -0.00001 -0.00001 1.88302 A28 1.88084 0.00000 0.00000 -0.00002 -0.00002 1.88082 A29 2.06780 -0.00001 0.00000 -0.00003 -0.00003 2.06778 A30 2.11291 0.00000 0.00000 0.00002 0.00002 2.11293 A31 2.10246 0.00000 0.00000 0.00001 0.00001 2.10247 A32 2.12604 0.00000 0.00000 -0.00001 -0.00001 2.12604 A33 1.94180 0.00000 0.00000 -0.00001 -0.00001 1.94179 A34 1.83584 0.00000 0.00000 0.00002 0.00002 1.83585 A35 1.94646 0.00000 0.00000 0.00002 0.00002 1.94648 A36 1.92245 0.00000 0.00000 0.00000 0.00000 1.92246 A37 1.90709 0.00000 0.00000 -0.00002 -0.00002 1.90707 A38 1.90913 0.00000 0.00000 -0.00001 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0.00002 0.00002 1.94125 A58 1.83419 0.00000 0.00000 0.00001 0.00001 1.83420 A59 1.96159 0.00000 0.00000 0.00001 0.00001 1.96160 A60 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A61 1.94610 -0.00001 0.00000 -0.00005 -0.00005 1.94604 A62 1.87837 0.00000 0.00000 0.00002 0.00002 1.87839 A63 1.90455 0.00000 0.00000 0.00004 0.00004 1.90458 A64 1.85410 0.00000 0.00000 -0.00004 -0.00004 1.85406 A65 1.92807 0.00000 0.00000 0.00000 0.00000 1.92808 A66 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A67 1.93021 0.00000 0.00000 0.00002 0.00002 1.93023 A68 1.93042 0.00000 0.00000 -0.00002 -0.00002 1.93041 A69 2.03795 0.00000 0.00000 -0.00001 -0.00001 2.03794 A70 2.10670 0.00001 0.00000 0.00002 0.00002 2.10673 A71 1.85814 -0.00001 0.00000 -0.00004 -0.00004 1.85810 A72 1.88009 -0.00001 0.00000 -0.00003 -0.00003 1.88006 A73 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A74 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A75 2.07235 0.00000 0.00000 0.00000 0.00000 2.07236 A76 2.17464 0.00000 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0.00000 0.00000 0.00000 0.00000 1.94369 A96 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A97 1.95135 0.00000 0.00000 0.00002 0.00002 1.95137 A98 1.89045 0.00000 0.00000 0.00001 0.00001 1.89046 A99 1.85887 -0.00001 0.00000 -0.00005 -0.00005 1.85882 A100 1.93420 0.00000 0.00000 0.00003 0.00003 1.93423 A101 1.96233 0.00000 0.00000 -0.00003 -0.00003 1.96230 A102 1.86591 0.00000 0.00000 -0.00002 -0.00002 1.86589 A103 1.91351 0.00000 0.00000 -0.00001 -0.00001 1.91350 A104 1.90162 0.00000 0.00000 0.00001 0.00001 1.90163 A105 1.93832 0.00001 0.00000 0.00005 0.00005 1.93838 A106 1.87883 0.00000 0.00000 -0.00001 -0.00001 1.87883 A107 1.86446 0.00000 0.00000 -0.00001 -0.00001 1.86446 A108 1.93194 0.00000 0.00000 0.00003 0.00003 1.93197 A109 1.91232 0.00000 0.00000 0.00002 0.00002 1.91233 A110 1.91735 0.00000 0.00000 -0.00004 -0.00004 1.91731 A111 1.90758 0.00000 0.00000 0.00000 0.00000 1.90759 A112 1.92899 0.00000 0.00000 -0.00001 -0.00001 1.92898 A113 1.98250 0.00000 0.00000 -0.00005 -0.00005 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0.00000 0.00000 0.00000 0.00000 0.90648 D154 2.99257 0.00000 0.00000 -0.00001 -0.00001 2.99256 D155 -1.25874 0.00000 0.00000 -0.00004 -0.00004 -1.25877 D156 2.97674 0.00000 0.00000 0.00000 0.00000 2.97674 D157 -1.22035 0.00000 0.00000 -0.00001 -0.00001 -1.22036 D158 0.81152 0.00000 0.00000 -0.00004 -0.00004 0.81149 D159 -1.22517 0.00000 0.00000 0.00002 0.00002 -1.22515 D160 0.86093 0.00000 0.00000 0.00000 0.00000 0.86093 D161 2.89280 0.00000 0.00000 -0.00003 -0.00003 2.89278 D162 0.65821 0.00000 0.00000 0.00009 0.00009 0.65831 D163 2.78501 0.00000 0.00000 0.00007 0.00007 2.78508 D164 -1.44563 0.00000 0.00000 0.00006 0.00006 -1.44556 D165 -2.29213 0.00000 0.00000 0.00022 0.00022 -2.29191 D166 -0.23727 0.00000 0.00000 0.00021 0.00021 -0.23706 D167 1.86911 0.00000 0.00000 0.00018 0.00018 1.86929 D168 1.92587 0.00000 0.00000 0.00026 0.00026 1.92613 D169 -2.30245 0.00000 0.00000 0.00025 0.00025 -2.30220 D170 -0.19608 0.00000 0.00000 0.00022 0.00022 -0.19585 D171 -0.14073 0.00000 0.00000 0.00023 0.00023 -0.14050 D172 1.91413 0.00000 0.00000 0.00021 0.00021 1.91434 D173 -2.26268 0.00000 0.00000 0.00019 0.00019 -2.26249 D174 1.91678 0.00000 0.00000 0.00018 0.00018 1.91696 D175 -0.26239 0.00000 0.00000 0.00019 0.00019 -0.26220 D176 -2.34270 0.00000 0.00000 0.00015 0.00015 -2.34255 D177 -0.22963 0.00000 0.00000 -0.00016 -0.00016 -0.22979 D178 2.92752 0.00000 0.00000 -0.00004 -0.00004 2.92748 D179 -2.79129 0.00000 0.00000 0.00004 0.00004 -2.79126 D180 -0.71778 0.00000 0.00000 0.00003 0.00003 -0.71775 D181 1.42513 0.00000 0.00000 0.00004 0.00004 1.42517 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003584 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-2.654110D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:40:28 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467633 -0.420617 0.041119 2 6 0 -3.220187 -0.107318 0.731509 3 6 0 -3.536680 -0.992167 1.940690 4 6 0 -4.944263 -0.641677 2.461662 5 6 0 -5.897740 -0.535796 1.307132 6 1 0 -2.789969 -0.807279 2.718488 7 1 0 -5.265754 -1.454441 3.129686 8 1 0 -6.965037 -0.544165 1.493385 9 1 0 -3.321762 0.956905 0.968259 10 8 0 -4.147930 -0.407471 -0.328962 11 8 0 -1.925065 -0.427872 0.320657 12 8 0 -3.418253 -2.369716 1.603748 13 1 0 -4.087786 -2.570477 0.926799 14 8 0 -4.944558 0.611630 3.151575 15 1 0 -4.528388 0.472908 4.018342 16 6 0 -6.434257 -0.352309 -1.115500 17 8 0 -6.209032 0.551228 -2.087686 18 8 0 -7.388443 -1.092727 -1.175764 19 6 0 -5.353949 1.692970 -1.880612 20 1 0 -4.319620 1.463272 -2.135282 21 1 0 -5.742342 2.465499 -2.546382 22 1 0 -5.400952 2.047187 -0.847390 23 6 0 -0.423172 0.840071 -1.085663 24 6 0 0.987667 -0.800496 0.009981 25 6 0 0.622825 -1.670132 -1.200875 26 6 0 -0.901130 -1.604098 -1.492665 27 6 0 -1.502912 -0.244791 -1.037726 28 1 0 -0.014713 0.868520 -2.108823 29 1 0 0.854179 -2.713871 -0.952559 30 1 0 -0.986358 -1.678299 -2.581965 31 1 0 -2.348349 0.028791 -1.665284 32 1 0 0.485367 -1.196512 0.900317 33 8 0 0.629936 0.558774 -0.155758 34 8 0 2.377747 -0.875495 0.355896 35 8 0 1.320145 -1.251018 -2.367657 36 1 0 2.192543 -1.692625 -2.342801 37 8 0 -1.601188 -2.690369 -0.935533 38 1 0 -1.907112 -2.422666 -0.046296 39 6 0 -1.021759 2.222696 -0.761723 40 8 0 -0.225806 3.278073 -0.565225 41 8 0 -2.225064 2.385489 -0.733484 42 6 0 1.209486 3.253951 -0.686366 43 1 0 1.528693 2.647156 -1.538577 44 1 0 1.490826 4.293642 -0.861859 45 1 0 1.665811 2.890812 0.235442 46 6 0 4.293207 0.444261 0.904635 47 6 0 6.148050 -0.846651 0.146671 48 6 0 5.639918 -0.449942 -1.257238 49 6 0 4.125686 -0.657604 -1.382635 50 6 0 3.327684 0.035228 -0.221228 51 1 0 4.854457 1.318559 0.565386 52 1 0 6.139263 -1.095121 -1.994013 53 1 0 3.821846 -0.215338 -2.335511 54 1 0 2.809876 0.916964 -0.588087 55 1 0 6.361815 -1.920248 0.189079 56 8 0 5.195140 -0.632845 1.174952 57 8 0 7.320741 -0.089962 0.359916 58 1 0 7.637657 -0.271126 1.258975 59 8 0 5.883654 0.919467 -1.538535 60 1 0 6.751807 1.127038 -1.150202 61 8 0 3.835901 -2.056216 -1.441975 62 1 0 3.401528 -2.269617 -0.594152 63 6 0 3.516934 0.930991 2.135464 64 8 0 3.366235 0.205778 3.252779 65 8 0 3.032558 2.041291 2.083858 66 6 0 3.659424 -1.198010 3.373022 67 1 0 3.097032 -1.521989 4.250945 68 1 0 3.327225 -1.745734 2.491955 69 1 0 4.726777 -1.357575 3.534433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969443 0.0471434 0.0461297 Leave Link 202 at Tue Feb 4 19:40:28 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.1152092255 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:40:28 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:40:29 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:40:29 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" B after Tr= 0.000131 0.000059 -0.000045 Rot= 1.000000 0.000015 -0.000002 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Feb 4 19:40:30 2014, MaxMem= 1048576000 cpu: 7.8 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431719250 DIIS: error= 3.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431719250 IErMin= 1 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.25D-04 OVMax= 3.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 E= -2172.16431929937 Delta-E= -0.000002106872 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16431929937 IErMin= 2 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-01 0.105D+01 Coeff: -0.528D-01 0.105D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=3.43D-05 DE=-2.11D-06 OVMax= 5.15D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.06D+00 E= -2172.16431930098 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16431930098 IErMin= 2 ErrMin= 4.84D-06 ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.626D+00 0.421D+00 Coeff: -0.471D-01 0.626D+00 0.421D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=3.49D-05 DE=-1.61D-09 OVMax= 4.73D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.07D+00 4.71D-01 E= -2172.16431933132 Delta-E= -0.000000030340 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431933132 IErMin= 4 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.222D+00 0.241D+00 0.556D+00 Coeff: -0.188D-01 0.222D+00 0.241D+00 0.556D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.82D-08 MaxDP=1.13D-05 DE=-3.03D-08 OVMax= 1.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.08D+00 4.96D-01 6.06D-01 E= -2172.16431933357 Delta-E= -0.000000002249 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431933357 IErMin= 5 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.704D-01 0.107D+00 0.359D+00 0.470D+00 Coeff: -0.654D-02 0.704D-01 0.107D+00 0.359D+00 0.470D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=4.26D-06 DE=-2.25D-09 OVMax= 5.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.08D+00 5.12D-01 6.94D-01 6.07D-01 E= -2172.16431933377 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431933377 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.294D-02 0.204D-01 0.105D+00 0.226D+00 0.646D+00 Coeff: -0.608D-03 0.294D-02 0.204D-01 0.105D+00 0.226D+00 0.646D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=6.93D-07 DE=-1.93D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2172.16431933 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0087 KE= 2.153509129840D+03 PE=-1.553179942000D+04 EE= 5.984010761601D+03 Leave Link 502 at Tue Feb 4 19:41:48 2014, MaxMem= 1048576000 cpu: 622.0 (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 Tue Feb 4 19:41:49 2014, MaxMem= 1048576000 cpu: 3.2 (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 Tue Feb 4 19:41:49 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 Tue Feb 4 19:42:27 2014, MaxMem= 1048576000 cpu: 307.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11112254D+00-5.02603056D-01 1.29605691D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006175 0.000000596 0.000000719 2 6 -0.000004340 -0.000008089 -0.000005307 3 6 -0.000004617 0.000002679 0.000003085 4 6 0.000000818 -0.000013097 -0.000003350 5 6 0.000000364 -0.000002229 0.000003608 6 1 0.000001507 -0.000004680 -0.000000371 7 1 0.000001379 -0.000003930 0.000000382 8 1 0.000000619 -0.000003648 0.000000808 9 1 -0.000000417 -0.000000745 0.000004860 10 8 -0.000000651 0.000000691 0.000007868 11 8 0.000002042 0.000012314 -0.000000003 12 8 0.000001661 -0.000003034 0.000001378 13 1 0.000003493 -0.000002731 -0.000004497 14 8 0.000000193 0.000000847 0.000004849 15 1 0.000001662 -0.000007105 0.000002508 16 6 -0.000007188 -0.000001695 0.000000721 17 8 0.000004014 0.000002230 0.000003891 18 8 0.000001940 0.000001305 0.000001493 19 6 -0.000004851 -0.000000822 0.000000915 20 1 -0.000003540 0.000003499 0.000003498 21 1 -0.000001936 0.000004113 0.000006239 22 1 0.000001116 0.000001311 0.000003497 23 6 -0.000006082 0.000005397 0.000001643 24 6 -0.000009322 -0.000000853 -0.000005891 25 6 0.000010675 0.000014710 -0.000027651 26 6 -0.000000956 -0.000000255 0.000002975 27 6 0.000002029 -0.000006299 -0.000000502 28 1 -0.000001361 0.000003505 0.000001861 29 1 -0.000002599 -0.000003437 -0.000000369 30 1 0.000002449 0.000001927 -0.000000685 31 1 0.000000557 0.000001060 0.000001491 32 1 0.000000588 -0.000001198 -0.000000918 33 8 0.000003960 -0.000007785 0.000004553 34 8 -0.000001738 0.000003380 -0.000002457 35 8 -0.000055758 0.000014785 0.000004697 36 1 0.000017798 0.000002172 -0.000013866 37 8 -0.000003526 -0.000000833 -0.000008948 38 1 -0.000001854 -0.000005290 -0.000002704 39 6 -0.000002634 -0.000000174 -0.000001911 40 8 0.000003887 0.000002417 0.000006607 41 8 0.000003963 -0.000000103 0.000009694 42 6 -0.000006447 0.000007923 -0.000000059 43 1 0.000000164 0.000003929 0.000007740 44 1 -0.000000361 0.000001307 0.000007234 45 1 0.000003881 -0.000000305 0.000002301 46 6 -0.000009276 -0.000008139 -0.000003624 47 6 0.000006176 -0.000000266 -0.000002249 48 6 0.000001734 -0.000003454 0.000000526 49 6 0.000003206 0.000027813 -0.000006046 50 6 0.000012403 -0.000008536 -0.000005360 51 1 -0.000009797 -0.000001418 0.000002871 52 1 0.000002022 0.000004777 -0.000001663 53 1 -0.000003027 -0.000000456 -0.000000412 54 1 -0.000002323 0.000001073 0.000001497 55 1 0.000000043 -0.000000702 -0.000009083 56 8 -0.000010029 -0.000002224 0.000013523 57 8 -0.000004264 0.000001648 -0.000010800 58 1 -0.000002614 0.000000992 -0.000001586 59 8 0.000003467 -0.000000875 -0.000000576 60 1 0.000002023 0.000002549 -0.000002034 61 8 0.000023272 -0.000015503 0.000004476 62 1 0.000009102 0.000003678 0.000011534 63 6 0.000016323 0.000007809 0.000018759 64 8 0.000001174 -0.000009818 -0.000009324 65 8 -0.000012926 -0.000002791 -0.000005480 66 6 0.000006231 -0.000001079 -0.000005192 67 1 0.000002523 -0.000006259 -0.000003339 68 1 0.000003426 -0.000000821 -0.000005429 69 1 0.000004377 -0.000001762 -0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055758 RMS 0.000007390 Leave Link 716 at Tue Feb 4 19:42:27 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 0.000086973 RMS 0.000012239 Search for a local minimum. Step number 2 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12239D-04 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= 7.92D-08 DEPred=-2.65D-08 R=-2.98D+00 Trust test=-2.98D+00 RLast= 2.58D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00228 0.00292 0.00313 0.00362 0.00466 Eigenvalues --- 0.00561 0.00648 0.00786 0.00799 0.00866 Eigenvalues --- 0.00988 0.01062 0.01080 0.01151 0.01173 Eigenvalues --- 0.01206 0.01229 0.01237 0.01279 0.01290 Eigenvalues --- 0.01366 0.01388 0.01399 0.01434 0.01477 Eigenvalues --- 0.01521 0.01570 0.01688 0.01790 0.02321 Eigenvalues --- 0.02370 0.02418 0.02475 0.02841 0.03016 Eigenvalues --- 0.03101 0.03505 0.04216 0.04285 0.04437 Eigenvalues --- 0.04491 0.04504 0.04667 0.04723 0.04825 Eigenvalues --- 0.04884 0.04937 0.04983 0.05192 0.05200 Eigenvalues --- 0.05412 0.05655 0.05686 0.06018 0.06065 Eigenvalues --- 0.06085 0.06106 0.06412 0.06528 0.06720 Eigenvalues --- 0.06786 0.06807 0.06893 0.06929 0.07041 Eigenvalues --- 0.07148 0.07681 0.07714 0.07937 0.08170 Eigenvalues --- 0.09117 0.09205 0.09850 0.09955 0.09976 Eigenvalues --- 0.10067 0.10613 0.10704 0.10727 0.10887 Eigenvalues --- 0.11324 0.11884 0.12642 0.13619 0.14029 Eigenvalues --- 0.14786 0.15571 0.15913 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 0.16305 0.16573 Eigenvalues --- 0.16794 0.16876 0.17632 0.18669 0.19014 Eigenvalues --- 0.19305 0.19597 0.19634 0.20134 0.20201 Eigenvalues --- 0.20413 0.22983 0.23515 0.24227 0.24985 Eigenvalues --- 0.24986 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25563 0.26399 0.26486 0.27574 0.27744 Eigenvalues --- 0.27813 0.28219 0.28312 0.28405 0.28656 Eigenvalues --- 0.28939 0.31429 0.31511 0.33448 0.33669 Eigenvalues --- 0.33754 0.33894 0.34085 0.34151 0.34201 Eigenvalues --- 0.34234 0.34254 0.34360 0.34396 0.34403 Eigenvalues --- 0.34440 0.34602 0.34659 0.34663 0.34664 Eigenvalues --- 0.34715 0.34806 0.34890 0.35048 0.35219 Eigenvalues --- 0.35579 0.35962 0.38058 0.38312 0.38546 Eigenvalues --- 0.38961 0.39459 0.39681 0.39855 0.40146 Eigenvalues --- 0.40543 0.40933 0.40960 0.41463 0.41840 Eigenvalues --- 0.41994 0.42583 0.43244 0.43874 0.44584 Eigenvalues --- 0.46453 0.48481 0.51824 0.51978 0.52290 Eigenvalues --- 0.52694 0.52757 0.53079 0.53307 0.54615 Eigenvalues --- 0.55803 0.57061 0.58051 0.97804 0.98812 Eigenvalues --- 1.00278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03898786D-07. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -7.92D-08 SmlDif= 1.00D-05 RMS Error= 0.2476174638D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.20095 0.79905 Iteration 1 RMS(Cart)= 0.00100467 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.35D-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 2.53607 0.00000 0.00000 0.00001 0.00000 2.53607 R2 2.59020 0.00000 0.00002 -0.00005 -0.00003 2.59017 R3 2.85142 0.00001 -0.00001 0.00002 0.00001 2.85143 R4 2.89396 0.00000 0.00001 -0.00002 -0.00001 2.89395 R5 2.06918 0.00000 -0.00001 0.00001 0.00001 2.06919 R6 2.72239 0.00000 0.00001 -0.00001 -0.00001 2.72238 R7 2.63811 0.00001 0.00001 -0.00002 -0.00001 2.63810 R8 2.91260 0.00000 0.00000 -0.00001 -0.00001 2.91259 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68926 0.00000 -0.00001 0.00004 0.00002 2.68928 R11 2.83665 0.00000 0.00001 -0.00003 -0.00002 2.83663 R12 2.07887 0.00000 0.00000 -0.00001 0.00000 2.07886 R13 2.70354 0.00001 -0.00003 0.00007 0.00004 2.70358 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71025 0.00000 0.00002 -0.00005 -0.00003 2.71022 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83579 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54395 0.00000 -0.00001 0.00002 0.00001 2.54396 R19 2.28518 0.00000 0.00000 -0.00001 0.00000 2.28518 R20 2.72384 0.00000 0.00002 -0.00005 -0.00003 2.72381 R21 2.05924 0.00000 -0.00001 0.00002 0.00001 2.05925 R22 2.06223 0.00000 0.00000 0.00001 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00001 0.00000 2.06597 R24 2.89385 0.00000 0.00000 0.00001 0.00001 2.89386 R25 2.08256 0.00000 0.00000 0.00001 0.00001 2.08257 R26 2.70758 0.00000 -0.00001 0.00003 0.00002 2.70760 R27 2.91220 0.00000 0.00001 -0.00003 -0.00002 2.91218 R28 2.90031 0.00002 0.00000 0.00000 0.00000 2.90032 R29 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R30 2.67452 0.00000 0.00001 -0.00002 -0.00002 2.67450 R31 2.71069 0.00004 0.00000 0.00002 0.00002 2.71071 R32 2.93483 0.00000 -0.00002 0.00003 0.00002 2.93484 R33 2.07403 0.00000 0.00000 0.00001 0.00001 2.07404 R34 2.68799 -0.00001 0.00003 -0.00009 -0.00005 2.68794 R35 2.93780 0.00000 0.00005 -0.00010 -0.00006 2.93774 R36 2.06952 0.00000 0.00000 0.00000 0.00000 2.06953 R37 2.65939 0.00001 0.00000 0.00000 0.00000 2.65939 R38 2.05576 0.00000 0.00000 0.00001 0.00000 2.05576 R39 2.71547 0.00001 -0.00001 0.00004 0.00002 2.71549 R40 1.84837 0.00002 0.00000 0.00001 0.00001 1.84838 R41 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 R42 2.52544 0.00001 -0.00001 0.00002 0.00001 2.52545 R43 2.29525 0.00000 0.00000 -0.00001 0.00000 2.29525 R44 2.72233 0.00000 0.00002 -0.00004 -0.00002 2.72231 R45 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R46 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R47 2.06130 0.00000 0.00000 0.00001 0.00001 2.06131 R48 2.90742 0.00000 0.00001 -0.00002 -0.00001 2.90741 R49 2.06533 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-0.51288 0.00001 -0.00014 0.00016 0.00003 -0.51286 D148 -2.61689 0.00001 -0.00014 0.00020 0.00006 -2.61683 D149 1.57256 0.00000 -0.00017 0.00026 0.00009 1.57265 D150 3.07859 0.00000 0.00007 -0.00018 -0.00012 3.07847 D151 -1.11117 0.00000 0.00004 -0.00014 -0.00010 -1.11127 D152 0.91533 0.00000 0.00007 -0.00021 -0.00013 0.91520 D153 0.90648 0.00000 0.00000 0.00020 0.00020 0.90668 D154 2.99256 0.00000 0.00001 0.00020 0.00021 2.99278 D155 -1.25877 0.00000 0.00003 0.00019 0.00022 -1.25855 D156 2.97674 0.00000 0.00000 0.00017 0.00017 2.97691 D157 -1.22036 0.00000 0.00001 0.00017 0.00018 -1.22018 D158 0.81149 0.00000 0.00003 0.00016 0.00019 0.81168 D159 -1.22515 0.00000 -0.00001 0.00021 0.00019 -1.22496 D160 0.86093 0.00000 0.00000 0.00021 0.00021 0.86114 D161 2.89278 0.00000 0.00002 0.00020 0.00022 2.89300 D162 0.65831 0.00000 -0.00007 0.00021 0.00014 0.65844 D163 2.78508 0.00000 -0.00005 0.00014 0.00009 2.78517 D164 -1.44556 0.00000 -0.00005 0.00015 0.00010 -1.44546 D165 -2.29191 -0.00001 -0.00018 -0.00003 -0.00021 -2.29211 D166 -0.23706 0.00000 -0.00017 0.00001 -0.00016 -0.23722 D167 1.86929 -0.00001 -0.00015 -0.00009 -0.00023 1.86906 D168 1.92613 -0.00001 -0.00021 0.00000 -0.00021 1.92593 D169 -2.30220 0.00000 -0.00020 0.00004 -0.00016 -2.30236 D170 -0.19585 -0.00001 -0.00018 -0.00006 -0.00023 -0.19609 D171 -0.14050 -0.00003 -0.00018 -0.00012 -0.00030 -0.14080 D172 1.91434 -0.00002 -0.00017 -0.00008 -0.00025 1.91409 D173 -2.26249 -0.00003 -0.00015 -0.00018 -0.00033 -2.26282 D174 1.91696 0.00000 -0.00015 0.00021 0.00006 1.91702 D175 -0.26220 -0.00001 -0.00015 0.00029 0.00014 -0.26206 D176 -2.34255 -0.00001 -0.00012 0.00016 0.00005 -2.34251 D177 -0.22979 0.00002 0.00013 -0.00011 0.00002 -0.22977 D178 2.92748 0.00001 0.00003 -0.00003 0.00000 2.92749 D179 -2.79126 0.00000 -0.00003 0.00010 0.00008 -2.79118 D180 -0.71775 0.00000 -0.00003 0.00011 0.00008 -0.71767 D181 1.42517 0.00000 -0.00003 0.00011 0.00008 1.42526 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004353 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-1.158842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:42:28 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467547 -0.420512 0.041420 2 6 0 -3.219983 -0.107554 0.731549 3 6 0 -3.536319 -0.992832 1.940451 4 6 0 -4.943802 -0.642495 2.461783 5 6 0 -5.897462 -0.536154 1.307458 6 1 0 -2.789454 -0.808273 2.718179 7 1 0 -5.265195 -1.455478 3.129582 8 1 0 -6.964731 -0.544574 1.493865 9 1 0 -3.321469 0.956585 0.968739 10 8 0 -4.147921 -0.407257 -0.328874 11 8 0 -1.924941 -0.428021 0.320396 12 8 0 -3.418009 -2.370275 1.602986 13 1 0 -4.087614 -2.570735 0.926022 14 8 0 -4.943944 0.610578 3.152169 15 1 0 -4.527577 0.471516 4.018789 16 6 0 -6.434370 -0.351720 -1.115012 17 8 0 -6.209271 0.552212 -2.086867 18 8 0 -7.388592 -1.092076 -1.175423 19 6 0 -5.354058 1.693782 -1.879496 20 1 0 -4.319839 1.464167 -2.134707 21 1 0 -5.742670 2.466723 -2.544662 22 1 0 -5.400598 2.047430 -0.846056 23 6 0 -0.423248 0.840183 -1.085926 24 6 0 0.987642 -0.800617 0.009261 25 6 0 0.622672 -1.669995 -1.201743 26 6 0 -0.901338 -1.603874 -1.493278 27 6 0 -1.503009 -0.244666 -1.038003 28 1 0 -0.014951 0.868813 -2.109149 29 1 0 0.854036 -2.713796 -0.953672 30 1 0 -0.986730 -1.677859 -2.582580 31 1 0 -2.348554 0.029010 -1.665380 32 1 0 0.485286 -1.196733 0.899524 33 8 0 0.630022 0.558701 -0.156243 34 8 0 2.377704 -0.875786 0.355266 35 8 0 1.319714 -1.250611 -2.368559 36 1 0 2.192179 -1.692104 -2.343912 37 8 0 -1.601379 -2.690203 -0.936233 38 1 0 -1.907022 -2.422664 -0.046851 39 6 0 -1.021792 2.222731 -0.761620 40 8 0 -0.225819 3.278067 -0.564938 41 8 0 -2.225092 2.385517 -0.733223 42 6 0 1.209467 3.253947 -0.685983 43 1 0 1.528754 2.647120 -1.538142 44 1 0 1.490826 4.293634 -0.861462 45 1 0 1.665715 2.890808 0.235868 46 6 0 4.292926 0.444396 0.903955 47 6 0 6.148239 -0.846705 0.147602 48 6 0 5.640619 -0.450854 -1.256752 49 6 0 4.126493 -0.658953 -1.382634 50 6 0 3.327901 0.034570 -0.222040 51 1 0 4.854238 1.318513 0.564334 52 1 0 6.140429 -1.096326 -1.992957 53 1 0 3.822953 -0.217472 -2.335967 54 1 0 2.810231 0.916074 -0.589668 55 1 0 6.362072 -1.920260 0.190724 56 8 0 5.194857 -0.632422 1.175354 57 8 0 7.320786 -0.089824 0.360930 58 1 0 7.637276 -0.270381 1.260261 59 8 0 5.884074 0.918462 -1.538697 60 1 0 6.752051 1.126485 -1.150219 61 8 0 3.837147 -2.057729 -1.441032 62 1 0 3.402423 -2.270621 -0.593256 63 6 0 3.516180 0.931934 2.134185 64 8 0 3.365015 0.207404 3.251868 65 8 0 3.031868 2.042219 2.081699 66 6 0 3.658085 -1.196308 3.373179 67 1 0 3.095248 -1.519685 4.251042 68 1 0 3.326300 -1.744606 2.492312 69 1 0 4.725352 -1.355805 3.535225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969505 0.0471434 0.0461319 Leave Link 202 at Tue Feb 4 19:42:28 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.1338317948 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:42:28 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:42:29 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:42:29 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" B after Tr= -0.000019 0.000030 -0.000142 Rot= 1.000000 0.000010 -0.000006 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Feb 4 19:42:30 2014, MaxMem= 1048576000 cpu: 8.0 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431607650 DIIS: error= 2.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431607650 IErMin= 1 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=1.76D-04 OVMax= 2.09D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 E= -2172.16431921839 Delta-E= -0.000003141891 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16431921839 IErMin= 2 ErrMin= 7.13D-06 ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.104D+01 Coeff: -0.382D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=9.45D-05 DE=-3.14D-06 OVMax= 1.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 1.06D+00 E= -2172.16431915732 Delta-E= 0.000000061069 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16431921839 IErMin= 2 ErrMin= 7.13D-06 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.698D+00 0.351D+00 Coeff: -0.489D-01 0.698D+00 0.351D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=7.77D-05 DE= 6.11D-08 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.08D+00 3.88D-01 E= -2172.16431926943 Delta-E= -0.000000112105 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431926943 IErMin= 4 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.235D+00 0.169D+00 0.615D+00 Coeff: -0.185D-01 0.235D+00 0.169D+00 0.615D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.01D-05 DE=-1.12D-07 OVMax= 1.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.90D-08 CP: 1.00D+00 1.08D+00 4.20D-01 7.23D-01 E= -2172.16431927128 Delta-E= -0.000000001858 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431927128 IErMin= 5 ErrMin= 7.47D-07 ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.619D-01 0.629D-01 0.381D+00 0.499D+00 Coeff: -0.543D-02 0.619D-01 0.629D-01 0.381D+00 0.499D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=2.87D-06 DE=-1.86D-09 OVMax= 3.85D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.08D+00 4.27D-01 7.89D-01 6.45D-01 E= -2172.16431927192 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431927192 IErMin= 6 ErrMin= 8.03D-08 ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03 0.407D-02 0.102D-01 0.102D+00 0.199D+00 0.685D+00 Coeff: -0.596D-03 0.407D-02 0.102D-01 0.102D+00 0.199D+00 0.685D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=7.78D-07 DE=-6.35D-10 OVMax= 9.34D-07 SCF Done: E(RB3LYP) = -2172.16431927 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0087 KE= 2.153508846130D+03 PE=-1.553183661860D+04 EE= 5.984029621399D+03 Leave Link 502 at Tue Feb 4 19:43:48 2014, MaxMem= 1048576000 cpu: 622.0 (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 Tue Feb 4 19:43:49 2014, MaxMem= 1048576000 cpu: 3.2 (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 Tue Feb 4 19:43:49 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 Tue Feb 4 19:44:27 2014, MaxMem= 1048576000 cpu: 306.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11082354D+00-5.03001848D-01 1.29738328D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007719 -0.000000112 0.000004024 2 6 -0.000009503 -0.000005583 -0.000000706 3 6 -0.000005728 -0.000004249 0.000005398 4 6 0.000001742 -0.000001846 0.000006387 5 6 0.000001347 -0.000003827 -0.000000859 6 1 -0.000000706 -0.000003472 0.000001259 7 1 0.000000234 -0.000005315 -0.000000723 8 1 0.000000946 -0.000003175 0.000001701 9 1 0.000000291 -0.000002191 0.000001412 10 8 0.000011204 -0.000000535 0.000005610 11 8 0.000002502 0.000019079 0.000005692 12 8 0.000003098 0.000004705 0.000003079 13 1 0.000003667 -0.000004837 -0.000005904 14 8 0.000002258 -0.000008112 0.000000428 15 1 0.000000658 -0.000006420 0.000001984 16 6 -0.000002343 0.000004416 -0.000003956 17 8 -0.000002163 -0.000008203 0.000007434 18 8 0.000001065 -0.000000410 0.000003043 19 6 0.000003668 0.000008356 0.000003128 20 1 -0.000006469 0.000003995 0.000002664 21 1 -0.000001254 0.000002968 0.000005462 22 1 -0.000000822 0.000000814 0.000001701 23 6 -0.000007836 0.000007073 0.000005798 24 6 0.000010358 -0.000006816 0.000001659 25 6 -0.000017066 -0.000006678 0.000016602 26 6 -0.000000898 -0.000007066 -0.000003562 27 6 0.000002753 -0.000002568 -0.000008408 28 1 -0.000003534 0.000005070 0.000004569 29 1 0.000002828 0.000004338 -0.000008653 30 1 0.000000615 -0.000001412 -0.000000657 31 1 0.000003128 0.000005426 0.000003472 32 1 0.000003879 -0.000007119 -0.000004974 33 8 0.000005526 -0.000004431 -0.000002910 34 8 -0.000010212 -0.000000810 -0.000012502 35 8 0.000068959 -0.000013417 0.000001007 36 1 -0.000018046 -0.000000563 -0.000006204 37 8 0.000010070 -0.000001688 -0.000016095 38 1 -0.000007141 -0.000008728 -0.000002177 39 6 0.000015685 0.000021236 0.000005770 40 8 -0.000019490 -0.000010858 0.000001246 41 8 -0.000005627 -0.000001184 0.000008038 42 6 0.000008457 0.000004425 0.000005706 43 1 -0.000001549 0.000007205 0.000004598 44 1 -0.000000607 0.000002705 0.000004972 45 1 0.000003989 0.000001247 -0.000007245 46 6 -0.000010319 0.000010685 0.000007619 47 6 0.000005360 -0.000011828 -0.000004278 48 6 -0.000000835 -0.000004110 0.000011179 49 6 -0.000001867 -0.000023115 0.000009989 50 6 -0.000000110 0.000002253 -0.000001182 51 1 -0.000012838 -0.000002947 0.000005430 52 1 0.000001018 0.000008005 -0.000001704 53 1 -0.000003134 0.000006752 -0.000003913 54 1 -0.000003811 0.000004341 -0.000001951 55 1 -0.000000407 -0.000000625 -0.000014369 56 8 -0.000009942 -0.000002700 0.000016263 57 8 -0.000011198 0.000013397 -0.000019426 58 1 -0.000004380 -0.000000579 -0.000002409 59 8 0.000021862 0.000004626 -0.000001110 60 1 0.000005441 0.000002592 -0.000001762 61 8 -0.000047230 0.000035238 -0.000010212 62 1 0.000001104 0.000008535 -0.000011609 63 6 0.000026233 -0.000012129 0.000001274 64 8 -0.000005754 -0.000000197 0.000001275 65 8 -0.000010540 0.000001623 0.000008387 66 6 0.000008752 -0.000002943 -0.000010320 67 1 0.000003629 -0.000006140 -0.000004798 68 1 0.000003104 -0.000000205 -0.000006946 69 1 0.000005648 -0.000001962 -0.000003739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068959 RMS 0.000009671 Leave Link 716 at Tue Feb 4 19:44:27 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 0.000088950 RMS 0.000015458 Search for a local minimum. Step number 3 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15458D-04 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= 6.18D-08 DEPred=-1.16D-07 R=-5.34D-01 Trust test=-5.34D-01 RLast= 2.10D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00232 0.00305 0.00336 0.00432 0.00558 Eigenvalues --- 0.00589 0.00654 0.00784 0.00799 0.00850 Eigenvalues --- 0.00879 0.01063 0.01099 0.01155 0.01173 Eigenvalues --- 0.01220 0.01229 0.01272 0.01287 0.01329 Eigenvalues --- 0.01361 0.01394 0.01422 0.01463 0.01483 Eigenvalues --- 0.01513 0.01583 0.01790 0.01869 0.02348 Eigenvalues --- 0.02382 0.02447 0.02814 0.02891 0.03017 Eigenvalues --- 0.03266 0.03708 0.04278 0.04350 0.04463 Eigenvalues --- 0.04491 0.04539 0.04672 0.04767 0.04815 Eigenvalues --- 0.04883 0.04936 0.04989 0.05195 0.05207 Eigenvalues --- 0.05402 0.05616 0.05697 0.06038 0.06063 Eigenvalues --- 0.06088 0.06195 0.06490 0.06550 0.06784 Eigenvalues --- 0.06786 0.06800 0.06917 0.07014 0.07022 Eigenvalues --- 0.07147 0.07684 0.07929 0.08082 0.08749 Eigenvalues --- 0.09094 0.09272 0.09912 0.09966 0.10051 Eigenvalues --- 0.10501 0.10614 0.10716 0.10727 0.11228 Eigenvalues --- 0.11372 0.11899 0.12734 0.13729 0.14007 Eigenvalues --- 0.14756 0.15616 0.15881 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 0.16070 0.16288 0.16692 Eigenvalues --- 0.16876 0.17129 0.18025 0.18553 0.19028 Eigenvalues --- 0.19289 0.19597 0.19635 0.20181 0.20354 Eigenvalues --- 0.21172 0.23448 0.23778 0.24205 0.24985 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25538 Eigenvalues --- 0.26363 0.26485 0.27510 0.27743 0.27771 Eigenvalues --- 0.28215 0.28294 0.28384 0.28639 0.28911 Eigenvalues --- 0.31365 0.31504 0.33334 0.33585 0.33666 Eigenvalues --- 0.33787 0.33894 0.34089 0.34188 0.34219 Eigenvalues --- 0.34228 0.34360 0.34370 0.34395 0.34439 Eigenvalues --- 0.34593 0.34621 0.34658 0.34664 0.34676 Eigenvalues --- 0.34797 0.34884 0.35028 0.35092 0.35507 Eigenvalues --- 0.35582 0.35946 0.37519 0.38333 0.38419 Eigenvalues --- 0.39062 0.39503 0.39680 0.39887 0.40114 Eigenvalues --- 0.40539 0.40939 0.41321 0.41505 0.41810 Eigenvalues --- 0.42011 0.42581 0.43799 0.44475 0.46416 Eigenvalues --- 0.48324 0.48492 0.51824 0.52030 0.52686 Eigenvalues --- 0.52756 0.53078 0.53279 0.53312 0.54600 Eigenvalues --- 0.55786 0.57166 0.58127 0.97805 0.98813 Eigenvalues --- 1.00263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.53792018D-07. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -7.92D-08 SmlDif= 1.00D-05 RMS Error= 0.2924038206D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.18058 0.22418 0.59524 Iteration 1 RMS(Cart)= 0.00091433 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.72D-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 2.53607 0.00000 -0.00001 0.00000 0.00000 2.53607 R2 2.59017 0.00001 0.00004 -0.00004 0.00000 2.59017 R3 2.85143 0.00001 -0.00001 0.00002 0.00000 2.85143 R4 2.89395 0.00000 0.00001 -0.00001 0.00000 2.89396 R5 2.06919 0.00000 -0.00001 0.00001 0.00000 2.06919 R6 2.72238 0.00000 0.00001 -0.00001 0.00000 2.72238 R7 2.63810 0.00001 0.00001 -0.00001 0.00000 2.63811 R8 2.91259 0.00000 0.00001 -0.00001 0.00000 2.91259 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68928 0.00000 -0.00003 0.00003 0.00000 2.68928 R11 2.83663 0.00000 0.00002 -0.00002 0.00000 2.83663 R12 2.07886 0.00000 0.00001 -0.00001 0.00000 2.07886 R13 2.70358 0.00000 -0.00005 0.00006 0.00000 2.70358 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71022 0.00001 0.00004 -0.00004 0.00000 2.71022 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83579 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54396 0.00000 -0.00001 0.00002 0.00000 2.54396 R19 2.28518 0.00000 0.00001 -0.00001 0.00000 2.28517 R20 2.72381 0.00001 0.00004 -0.00004 0.00000 2.72381 R21 2.05925 -0.00001 -0.00001 0.00001 0.00000 2.05925 R22 2.06223 0.00000 -0.00001 0.00001 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R24 2.89386 0.00000 -0.00001 0.00000 0.00000 2.89386 R25 2.08257 0.00000 -0.00001 0.00001 0.00000 2.08257 R26 2.70760 0.00001 -0.00003 0.00003 0.00001 2.70761 R27 2.91218 0.00001 0.00002 -0.00002 0.00001 2.91219 R28 2.90032 -0.00002 0.00000 0.00000 0.00000 2.90031 R29 2.07168 0.00000 -0.00001 0.00001 0.00000 2.07168 R30 2.67450 0.00001 0.00002 -0.00001 0.00000 2.67451 R31 2.71071 -0.00006 -0.00002 0.00001 -0.00001 2.71070 R32 2.93484 0.00000 -0.00003 0.00003 0.00001 2.93485 R33 2.07404 0.00000 -0.00001 0.00001 0.00000 2.07405 R34 2.68794 0.00002 0.00007 -0.00007 0.00000 2.68794 R35 2.93774 0.00004 0.00008 -0.00007 0.00001 2.93775 R36 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R37 2.65939 0.00000 0.00000 0.00000 0.00000 2.65939 R38 2.05576 0.00000 -0.00001 0.00000 0.00000 2.05576 R39 2.71549 -0.00002 -0.00003 0.00003 0.00000 2.71549 R40 1.84838 -0.00001 0.00000 0.00000 0.00000 1.84838 R41 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 R42 2.52545 -0.00001 -0.00001 0.00002 0.00000 2.52545 R43 2.29525 0.00000 0.00001 -0.00001 0.00000 2.29525 R44 2.72231 0.00001 0.00003 -0.00003 0.00000 2.72231 R45 2.06695 0.00000 0.00000 0.00000 0.00000 2.06694 R46 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R47 2.06131 -0.00001 -0.00001 0.00001 0.00000 2.06131 R48 2.90741 0.00001 0.00001 -0.00001 0.00000 2.90742 R49 2.06534 -0.00001 -0.00001 0.00000 -0.00001 2.06533 R50 2.70348 0.00001 0.00003 -0.00003 0.00000 2.70348 R51 2.89966 -0.00002 -0.00004 0.00003 -0.00001 2.89966 R52 2.91936 -0.00002 -0.00004 0.00003 -0.00001 2.91934 R53 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 R54 2.67990 0.00002 -0.00001 0.00002 0.00001 2.67991 R55 2.66796 -0.00001 0.00001 -0.00001 0.00000 2.66795 R56 2.89796 0.00001 0.00001 0.00000 0.00001 2.89797 R57 2.07736 0.00000 -0.00001 0.00000 0.00000 2.07736 R58 2.68167 0.00001 0.00002 -0.00002 0.00000 2.68167 R59 2.96735 -0.00003 0.00000 -0.00001 -0.00001 2.96734 R60 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R61 2.70152 -0.00003 -0.00008 0.00008 0.00000 2.70152 R62 2.05293 0.00000 -0.00001 0.00002 0.00000 2.05293 R63 1.83368 0.00000 0.00000 0.00000 0.00000 1.83368 R64 1.83952 0.00000 0.00001 0.00000 0.00000 1.83952 R65 1.84481 -0.00001 -0.00001 0.00001 0.00000 1.84481 R66 2.53323 -0.00002 0.00002 -0.00003 -0.00001 2.53322 R67 2.29121 0.00001 0.00001 -0.00001 0.00000 2.29121 R68 2.71951 0.00000 0.00002 -0.00002 0.00000 2.71951 R69 2.06318 0.00000 -0.00001 0.00001 0.00000 2.06318 R70 2.05853 0.00000 0.00000 0.00000 0.00000 2.05854 R71 2.06210 0.00000 0.00000 0.00000 0.00000 2.06211 A1 2.17015 0.00000 -0.00002 0.00002 0.00000 2.17015 A2 2.11961 -0.00001 0.00002 -0.00003 -0.00001 2.11960 A3 1.99259 0.00001 0.00000 0.00001 0.00001 1.99260 A4 1.95159 -0.00001 0.00003 -0.00004 -0.00001 1.95158 A5 1.90472 0.00000 0.00000 0.00001 0.00001 1.90473 A6 1.86650 0.00000 0.00002 -0.00002 0.00000 1.86650 A7 1.87751 0.00000 -0.00001 0.00002 0.00001 1.87752 A8 1.95290 0.00000 0.00000 0.00001 0.00000 1.95290 A9 1.91026 0.00000 -0.00004 0.00003 0.00000 1.91026 A10 1.90101 0.00000 -0.00001 0.00002 0.00001 1.90102 A11 1.89934 0.00000 0.00001 -0.00002 0.00000 1.89933 A12 1.93389 0.00000 -0.00001 0.00001 0.00000 1.93389 A13 1.92265 0.00000 -0.00004 0.00003 -0.00001 1.92264 A14 1.95642 0.00000 0.00003 -0.00002 0.00001 1.95643 A15 1.84951 0.00000 0.00002 -0.00003 -0.00001 1.84950 A16 1.91363 0.00000 0.00000 0.00001 0.00000 1.91364 A17 1.87983 0.00000 0.00000 0.00000 0.00000 1.87983 A18 1.94164 0.00000 0.00000 0.00000 0.00000 1.94164 A19 1.91087 0.00000 -0.00003 0.00003 0.00000 1.91087 A20 1.88491 0.00000 0.00000 0.00000 0.00000 1.88491 A21 1.93298 0.00000 0.00003 -0.00003 0.00000 1.93297 A22 2.12708 0.00000 0.00001 -0.00001 0.00000 2.12708 A23 2.06978 0.00000 0.00001 -0.00001 0.00000 2.06978 A24 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A25 2.00787 0.00000 -0.00001 0.00002 0.00001 2.00789 A26 2.12060 0.00000 -0.00003 0.00003 0.00001 2.12061 A27 1.88301 0.00001 0.00001 -0.00001 0.00001 1.88302 A28 1.88080 0.00000 0.00003 -0.00003 0.00000 1.88080 A29 2.06776 0.00002 0.00003 -0.00001 0.00002 2.06777 A30 2.11295 -0.00001 -0.00003 0.00002 -0.00001 2.11294 A31 2.10247 -0.00001 0.00000 0.00000 -0.00001 2.10246 A32 2.12604 0.00002 0.00000 0.00002 0.00002 2.12606 A33 1.94179 0.00000 0.00001 -0.00001 0.00000 1.94179 A34 1.83587 0.00000 -0.00002 0.00003 0.00000 1.83587 A35 1.94651 0.00000 -0.00003 0.00004 0.00001 1.94651 A36 1.92246 0.00000 -0.00001 0.00000 0.00000 1.92246 A37 1.90705 0.00000 0.00004 -0.00004 0.00000 1.90704 A38 1.90911 0.00000 0.00002 -0.00002 0.00000 1.90911 A39 1.88461 -0.00001 -0.00001 0.00000 -0.00001 1.88460 A40 1.93783 -0.00001 -0.00002 0.00000 -0.00002 1.93781 A41 1.93383 0.00001 0.00005 -0.00004 0.00000 1.93383 A42 1.91261 0.00000 0.00002 0.00000 0.00002 1.91263 A43 1.89229 0.00000 -0.00002 0.00003 0.00000 1.89229 A44 1.90204 0.00001 -0.00001 0.00001 0.00000 1.90204 A45 1.90405 -0.00001 0.00002 -0.00003 -0.00001 1.90404 A46 1.97327 0.00002 0.00001 0.00001 0.00002 1.97329 A47 1.97260 -0.00006 -0.00007 0.00005 -0.00001 1.97259 A48 1.90309 0.00001 0.00001 0.00002 0.00003 1.90312 A49 1.80209 0.00003 0.00003 -0.00002 0.00001 1.80210 A50 1.90012 0.00001 0.00000 -0.00003 -0.00003 1.90009 A51 1.93623 -0.00002 0.00004 -0.00003 0.00001 1.93624 A52 1.88625 0.00001 0.00001 -0.00001 0.00000 1.88624 A53 1.94305 -0.00001 -0.00007 0.00007 0.00001 1.94306 A54 1.86479 0.00000 0.00002 -0.00003 -0.00001 1.86478 A55 1.89056 0.00004 0.00006 -0.00004 0.00002 1.89058 A56 1.94176 -0.00002 -0.00006 0.00004 -0.00002 1.94174 A57 1.94125 0.00000 -0.00001 0.00003 0.00002 1.94127 A58 1.83419 0.00000 0.00001 -0.00003 -0.00002 1.83417 A59 1.96164 -0.00001 -0.00004 0.00005 0.00001 1.96165 A60 1.89672 0.00000 0.00001 -0.00001 -0.00001 1.89672 A61 1.94601 0.00001 0.00006 -0.00004 0.00002 1.94603 A62 1.87840 -0.00001 -0.00002 0.00000 -0.00003 1.87838 A63 1.90461 -0.00002 -0.00004 0.00002 -0.00002 1.90458 A64 1.85404 0.00002 0.00005 0.00000 0.00005 1.85408 A65 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A66 1.91487 0.00000 0.00001 -0.00001 0.00000 1.91487 A67 1.93026 0.00000 -0.00004 0.00004 0.00000 1.93026 A68 1.93038 -0.00001 0.00004 -0.00005 -0.00001 1.93036 A69 2.03792 -0.00001 0.00003 -0.00001 0.00002 2.03794 A70 2.10677 -0.00006 -0.00005 0.00003 -0.00002 2.10675 A71 1.85809 -0.00001 0.00003 -0.00002 0.00001 1.85810 A72 1.88003 0.00002 0.00004 -0.00002 0.00002 1.88005 A73 2.10377 0.00002 -0.00001 0.00002 0.00002 2.10379 A74 2.10592 -0.00001 0.00001 -0.00001 -0.00001 2.10591 A75 2.07235 -0.00001 0.00000 -0.00001 -0.00001 2.07234 A76 2.17466 0.00003 -0.00001 0.00004 0.00002 2.17468 A77 1.94506 0.00000 -0.00003 0.00003 0.00000 1.94506 A78 1.82806 0.00000 -0.00001 0.00001 0.00000 1.82806 A79 1.92975 0.00001 0.00003 -0.00001 0.00002 1.92976 A80 1.90501 0.00000 -0.00003 0.00002 0.00000 1.90501 A81 1.93011 0.00000 0.00004 -0.00005 -0.00001 1.93010 A82 1.92327 0.00000 -0.00001 0.00001 0.00000 1.92327 A83 1.88364 -0.00002 0.00003 -0.00005 -0.00001 1.88362 A84 1.91111 -0.00002 -0.00002 0.00002 0.00001 1.91111 A85 1.93252 0.00005 -0.00008 0.00010 0.00002 1.93255 A86 1.91470 0.00002 0.00003 0.00001 0.00004 1.91474 A87 1.82864 0.00000 0.00004 -0.00003 0.00001 1.82865 A88 1.98908 -0.00003 0.00000 -0.00005 -0.00006 1.98903 A89 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A90 1.98143 0.00001 0.00003 -0.00001 0.00002 1.98145 A91 1.84719 -0.00003 -0.00007 0.00004 -0.00003 1.84716 A92 1.82427 0.00000 0.00004 -0.00003 0.00001 1.82428 A93 1.93618 0.00001 0.00003 -0.00002 0.00001 1.93619 A94 1.94747 0.00001 -0.00002 0.00002 0.00000 1.94746 A95 1.94365 -0.00001 0.00004 -0.00001 0.00002 1.94368 A96 1.88488 0.00001 0.00001 -0.00002 -0.00001 1.88487 A97 1.95141 -0.00001 -0.00005 0.00004 -0.00001 1.95140 A98 1.89047 0.00000 -0.00002 0.00001 0.00000 1.89047 A99 1.85878 0.00002 0.00006 -0.00004 0.00003 1.85880 A100 1.93427 -0.00001 -0.00005 0.00002 -0.00002 1.93424 A101 1.96225 0.00001 0.00005 -0.00001 0.00004 1.96229 A102 1.86589 0.00000 0.00001 -0.00001 0.00000 1.86589 A103 1.91343 0.00003 0.00007 -0.00005 0.00002 1.91344 A104 1.90167 0.00000 -0.00004 0.00003 -0.00001 1.90166 A105 1.93842 -0.00003 -0.00007 0.00004 -0.00003 1.93839 A106 1.87886 -0.00001 -0.00003 0.00001 -0.00002 1.87885 A107 1.86449 0.00001 -0.00002 0.00003 0.00001 1.86449 A108 1.93203 -0.00003 -0.00007 0.00005 -0.00002 1.93201 A109 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D130 -0.82651 -0.00001 -0.00013 0.00006 -0.00007 -0.82658 D131 -2.87036 0.00000 -0.00020 0.00013 -0.00007 -2.87043 D132 1.82987 0.00000 0.00045 0.00013 0.00058 1.83046 D133 -1.32712 0.00000 0.00051 0.00018 0.00068 -1.32644 D134 -2.42682 0.00001 0.00047 0.00011 0.00058 -2.42624 D135 0.69937 0.00001 0.00053 0.00015 0.00068 0.70005 D136 -0.33379 0.00001 0.00053 0.00007 0.00060 -0.33319 D137 2.79240 0.00001 0.00059 0.00011 0.00070 2.79310 D138 1.49630 0.00000 0.00028 -0.00014 0.00014 1.49644 D139 -0.57727 0.00000 0.00027 -0.00013 0.00013 -0.57714 D140 -2.70973 0.00002 0.00035 -0.00017 0.00018 -2.70955 D141 -0.54721 0.00000 0.00021 -0.00009 0.00012 -0.54709 D142 -2.62079 0.00000 0.00021 -0.00009 0.00012 -2.62067 D143 1.52994 0.00001 0.00029 -0.00012 0.00016 1.53010 D144 -2.68904 0.00000 0.00027 -0.00014 0.00013 -2.68891 D145 1.52057 0.00000 0.00026 -0.00013 0.00013 1.52070 D146 -0.61189 0.00002 0.00034 -0.00017 0.00017 -0.61172 D147 -0.51286 0.00001 -0.00012 0.00008 -0.00005 -0.51290 D148 -2.61683 0.00001 -0.00015 0.00011 -0.00005 -2.61688 D149 1.57265 -0.00001 -0.00020 0.00014 -0.00007 1.57259 D150 3.07847 0.00000 0.00015 -0.00017 -0.00002 3.07845 D151 -1.11127 -0.00001 0.00011 -0.00016 -0.00004 -1.11131 D152 0.91520 0.00000 0.00016 -0.00019 -0.00003 0.91516 D153 0.90668 -0.00001 -0.00016 0.00004 -0.00012 0.90656 D154 2.99278 0.00000 -0.00017 0.00006 -0.00011 2.99267 D155 -1.25855 0.00000 -0.00016 0.00004 -0.00012 -1.25867 D156 2.97691 -0.00001 -0.00014 0.00001 -0.00012 2.97678 D157 -1.22018 0.00000 -0.00014 0.00003 -0.00011 -1.22029 D158 0.81168 0.00001 -0.00014 0.00001 -0.00012 0.81156 D159 -1.22496 -0.00001 -0.00017 0.00003 -0.00014 -1.22510 D160 0.86114 0.00000 -0.00017 0.00005 -0.00013 0.86101 D161 2.89300 0.00001 -0.00016 0.00003 -0.00014 2.89286 D162 0.65844 0.00000 -0.00017 0.00019 0.00002 0.65846 D163 2.78517 0.00000 -0.00011 0.00017 0.00006 2.78522 D164 -1.44546 0.00001 -0.00012 0.00017 0.00005 -1.44541 D165 -2.29211 0.00001 0.00004 -0.00002 0.00002 -2.29210 D166 -0.23722 0.00001 0.00001 0.00003 0.00003 -0.23718 D167 1.86906 0.00002 0.00008 -0.00003 0.00006 1.86911 D168 1.92593 0.00000 0.00001 -0.00001 0.00000 1.92593 D169 -2.30236 0.00000 -0.00002 0.00004 0.00002 -2.30234 D170 -0.19609 0.00001 0.00006 -0.00002 0.00004 -0.19605 D171 -0.14080 0.00003 0.00011 -0.00007 0.00004 -0.14076 D172 1.91409 0.00003 0.00008 -0.00002 0.00006 1.91415 D173 -2.26282 0.00004 0.00016 -0.00007 0.00008 -2.26274 D174 1.91702 0.00000 -0.00016 0.00015 -0.00001 1.91702 D175 -0.26206 -0.00001 -0.00023 0.00018 -0.00005 -0.26211 D176 -2.34251 0.00001 -0.00013 0.00011 -0.00001 -2.34252 D177 -0.22977 0.00002 0.00008 0.00013 0.00020 -0.22957 D178 2.92749 0.00002 0.00002 0.00008 0.00010 2.92759 D179 -2.79118 0.00000 -0.00008 0.00012 0.00004 -2.79114 D180 -0.71767 0.00001 -0.00008 0.00013 0.00005 -0.71762 D181 1.42526 0.00000 -0.00009 0.00013 0.00004 1.42529 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004723 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.597508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:44:28 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467641 -0.420744 0.041260 2 6 0 -3.220163 -0.107277 0.731469 3 6 0 -3.536431 -0.992362 1.940532 4 6 0 -4.944014 -0.642181 2.461698 5 6 0 -5.897615 -0.536236 1.307290 6 1 0 -2.789658 -0.807501 2.718277 7 1 0 -5.265304 -1.455093 3.129634 8 1 0 -6.964896 -0.544836 1.493627 9 1 0 -3.321815 0.956891 0.968458 10 8 0 -4.147994 -0.407318 -0.328952 11 8 0 -1.925051 -0.427640 0.320449 12 8 0 -3.417824 -2.369854 1.603370 13 1 0 -4.087310 -2.570587 0.926368 14 8 0 -4.944431 0.611026 3.151843 15 1 0 -4.528094 0.472205 4.018515 16 6 0 -6.434415 -0.352409 -1.115244 17 8 0 -6.209503 0.551393 -2.087265 18 8 0 -7.388438 -1.093028 -1.175569 19 6 0 -5.354630 1.693252 -1.880089 20 1 0 -4.320340 1.463893 -2.135233 21 1 0 -5.743453 2.465954 -2.545411 22 1 0 -5.401296 2.047087 -0.846719 23 6 0 -0.423185 0.840453 -1.085756 24 6 0 0.987488 -0.800464 0.009581 25 6 0 0.622583 -1.669866 -1.201425 26 6 0 -0.901377 -1.603571 -1.493198 27 6 0 -1.503009 -0.244335 -1.037925 28 1 0 -0.014826 0.869070 -2.108953 29 1 0 0.853763 -2.713683 -0.953250 30 1 0 -0.986581 -1.677457 -2.582521 31 1 0 -2.348489 0.029394 -1.665363 32 1 0 0.485035 -1.196537 0.899808 33 8 0 0.629995 0.558882 -0.155994 34 8 0 2.377514 -0.875702 0.355694 35 8 0 1.319881 -1.250680 -2.368158 36 1 0 2.192258 -1.692341 -2.343364 37 8 0 -1.601618 -2.689900 -0.936404 38 1 0 -1.907417 -2.422450 -0.047049 39 6 0 -1.021670 2.223034 -0.761467 40 8 0 -0.225706 3.278537 -0.565644 41 8 0 -2.224971 2.385680 -0.732316 42 6 0 1.209494 3.254637 -0.687774 43 1 0 1.528238 2.647695 -1.540052 44 1 0 1.490540 4.294337 -0.863679 45 1 0 1.666518 2.891764 0.233796 46 6 0 4.292986 0.443987 0.904723 47 6 0 6.148047 -0.846940 0.147352 48 6 0 5.640195 -0.450464 -1.256733 49 6 0 4.126001 -0.658229 -1.382399 50 6 0 3.327727 0.034824 -0.221314 51 1 0 4.854261 1.318266 0.565464 52 1 0 6.139735 -1.095749 -1.993286 53 1 0 3.822343 -0.216222 -2.335452 54 1 0 2.810090 0.916562 -0.588431 55 1 0 6.361824 -1.920528 0.189964 56 8 0 5.194892 -0.633037 1.175398 57 8 0 7.320674 -0.090207 0.360751 58 1 0 7.637320 -0.271138 1.259952 59 8 0 5.883891 0.918904 -1.538217 60 1 0 6.752009 1.126585 -1.149869 61 8 0 3.836369 -2.056917 -1.441444 62 1 0 3.401790 -2.270143 -0.593677 63 6 0 3.516528 0.930868 2.135390 64 8 0 3.366152 0.205934 3.252913 65 8 0 3.031620 2.040916 2.083384 66 6 0 3.660133 -1.197632 3.373688 67 1 0 3.097747 -1.521654 4.251602 68 1 0 3.328453 -1.745847 2.492730 69 1 0 4.727549 -1.356504 3.535382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969301 0.0471424 0.0461289 Leave Link 202 at Tue Feb 4 19:44:28 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.0376318692 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:44:28 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:44:29 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:44:29 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" B after Tr= -0.000040 -0.000081 0.000192 Rot= 1.000000 -0.000025 0.000009 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 Tue Feb 4 19:44:30 2014, MaxMem= 1048576000 cpu: 7.9 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431675782 DIIS: error= 2.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431675782 IErMin= 1 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.99D-04 OVMax= 2.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 E= -2172.16431936034 Delta-E= -0.000002602524 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16431936034 IErMin= 2 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.105D+01 Coeff: -0.452D-01 0.105D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=7.48D-05 DE=-2.60D-06 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.82D-07 CP: 1.00D+00 1.06D+00 E= -2172.16431932954 Delta-E= 0.000000030798 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16431936034 IErMin= 2 ErrMin= 5.68D-06 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.687D+00 0.362D+00 Coeff: -0.488D-01 0.687D+00 0.362D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=6.26D-05 DE= 3.08D-08 OVMax= 8.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.08D+00 4.06D-01 E= -2172.16431940099 Delta-E= -0.000000071446 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431940099 IErMin= 4 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.216D+00 0.182D+00 0.619D+00 Coeff: -0.175D-01 0.216D+00 0.182D+00 0.619D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.81D-08 MaxDP=1.04D-05 DE=-7.14D-08 OVMax= 1.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.12D-08 CP: 1.00D+00 1.08D+00 4.41D-01 6.95D-01 E= -2172.16431940300 Delta-E= -0.000000002012 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431940300 IErMin= 5 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.642D-01 0.744D-01 0.370D+00 0.497D+00 Coeff: -0.576D-02 0.642D-01 0.744D-01 0.370D+00 0.497D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=2.54D-06 DE=-2.01D-09 OVMax= 3.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.08D+00 4.52D-01 7.67D-01 6.30D-01 E= -2172.16431940337 Delta-E= -0.000000000374 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431940337 IErMin= 6 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 5.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-03 0.420D-02 0.141D-01 0.110D+00 0.244D+00 0.629D+00 Coeff: -0.674D-03 0.420D-02 0.141D-01 0.110D+00 0.244D+00 0.629D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=6.60D-07 DE=-3.74D-10 OVMax= 1.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 1.00D+00 1.08D+00 4.54D-01 7.77D-01 6.73D-01 CP: 7.13D-01 E= -2172.16431940334 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16431940337 IErMin= 7 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.577D-02-0.115D-02 0.194D-01 0.832D-01 0.368D+00 Coeff-Com: 0.536D+00 Coeff: 0.309D-03-0.577D-02-0.115D-02 0.194D-01 0.832D-01 0.368D+00 Coeff: 0.536D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=3.98D-07 DE= 3.09D-11 OVMax= 7.97D-07 SCF Done: E(RB3LYP) = -2172.16431940 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0087 KE= 2.153508766202D+03 PE=-1.553164567467D+04 EE= 5.983934957192D+03 Leave Link 502 at Tue Feb 4 19:46:00 2014, MaxMem= 1048576000 cpu: 711.1 (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 Tue Feb 4 19:46:00 2014, MaxMem= 1048576000 cpu: 3.1 (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 Tue Feb 4 19:46:00 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 Tue Feb 4 19:46:38 2014, MaxMem= 1048576000 cpu: 305.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11124098D+00-5.01826388D-01 1.29562231D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006255 -0.000002309 0.000002959 2 6 -0.000002937 -0.000001720 0.000007248 3 6 -0.000000052 -0.000004880 0.000002905 4 6 0.000002990 -0.000001291 0.000006679 5 6 -0.000000152 -0.000003181 -0.000000593 6 1 -0.000000450 -0.000003189 0.000000489 7 1 0.000000084 -0.000005574 -0.000001034 8 1 0.000000810 -0.000002972 0.000001966 9 1 0.000001625 -0.000004806 -0.000000252 10 8 0.000007060 0.000001486 -0.000001742 11 8 -0.000001166 0.000008508 0.000002759 12 8 -0.000000231 -0.000001028 -0.000001557 13 1 -0.000001074 -0.000003045 -0.000003233 14 8 0.000001819 -0.000009243 0.000000147 15 1 0.000001041 -0.000005964 0.000001939 16 6 -0.000000905 0.000000726 0.000001709 17 8 0.000001824 -0.000002336 0.000003812 18 8 0.000001070 0.000001608 0.000001403 19 6 -0.000001627 0.000006453 0.000008021 20 1 -0.000001108 0.000000852 0.000001392 21 1 -0.000000249 0.000002535 0.000005072 22 1 -0.000001149 0.000000014 0.000003307 23 6 -0.000003438 -0.000001220 0.000001208 24 6 0.000006969 -0.000002634 0.000004850 25 6 -0.000010718 0.000000794 0.000001164 26 6 -0.000001741 -0.000004198 -0.000003338 27 6 -0.000000346 -0.000001394 -0.000003900 28 1 0.000000158 0.000001766 0.000003898 29 1 0.000001734 0.000001960 -0.000004646 30 1 0.000000752 0.000000559 -0.000000862 31 1 0.000000376 0.000005569 0.000001722 32 1 0.000001660 -0.000001865 -0.000004024 33 8 0.000002506 0.000019247 -0.000007023 34 8 0.000004903 -0.000002978 -0.000005817 35 8 0.000011372 0.000002067 -0.000001787 36 1 0.000002306 0.000005325 -0.000009500 37 8 0.000000812 0.000000549 -0.000009943 38 1 0.000003038 -0.000005215 0.000000933 39 6 -0.000003625 -0.000000975 0.000004777 40 8 0.000000581 0.000003255 0.000006919 41 8 0.000000576 0.000008884 0.000004257 42 6 -0.000004247 -0.000008045 0.000002151 43 1 0.000000596 0.000000690 0.000003893 44 1 0.000001394 -0.000000224 0.000006184 45 1 0.000001360 -0.000005162 0.000009954 46 6 -0.000008000 0.000006677 0.000010558 47 6 0.000002452 -0.000007953 -0.000003283 48 6 0.000000283 -0.000004232 0.000005672 49 6 0.000000391 -0.000007089 0.000002250 50 6 -0.000006820 0.000001253 0.000000504 51 1 -0.000003266 -0.000001261 0.000001150 52 1 0.000000046 0.000006073 -0.000002432 53 1 -0.000004859 0.000002022 -0.000001762 54 1 -0.000001925 0.000002066 -0.000000252 55 1 0.000000315 -0.000000547 -0.000010902 56 8 0.000005489 0.000003048 -0.000006039 57 8 -0.000005973 0.000009153 -0.000012051 58 1 -0.000002479 -0.000000683 -0.000002729 59 8 0.000010695 0.000004843 0.000000207 60 1 0.000002099 0.000002067 -0.000000151 61 8 -0.000009627 0.000014298 -0.000000617 62 1 0.000004183 0.000007491 -0.000002095 63 6 -0.000003001 -0.000003627 -0.000014951 64 8 -0.000000087 -0.000002911 0.000009267 65 8 -0.000001594 -0.000002056 -0.000000190 66 6 -0.000002208 -0.000002589 -0.000006128 67 1 0.000002305 -0.000005376 -0.000004039 68 1 0.000001659 -0.000003418 -0.000003056 69 1 0.000001976 -0.000004646 -0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019247 RMS 0.000004688 Leave Link 716 at Tue Feb 4 19:46:38 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 0.000058703 RMS 0.000007998 Search for a local minimum. Step number 4 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79983D-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= -1.31D-07 DEPred=-1.60D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 2.94D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00252 0.00321 0.00354 0.00524 0.00559 Eigenvalues --- 0.00592 0.00619 0.00662 0.00798 0.00868 Eigenvalues --- 0.00904 0.01063 0.01109 0.01156 0.01172 Eigenvalues --- 0.01217 0.01230 0.01276 0.01292 0.01342 Eigenvalues --- 0.01352 0.01394 0.01422 0.01458 0.01478 Eigenvalues --- 0.01510 0.01590 0.01790 0.01873 0.02328 Eigenvalues --- 0.02359 0.02429 0.02823 0.03008 0.03073 Eigenvalues --- 0.03401 0.03776 0.04283 0.04408 0.04491 Eigenvalues --- 0.04528 0.04568 0.04675 0.04722 0.04822 Eigenvalues --- 0.04897 0.04960 0.04992 0.05198 0.05215 Eigenvalues --- 0.05557 0.05642 0.05708 0.06040 0.06058 Eigenvalues --- 0.06107 0.06191 0.06498 0.06563 0.06784 Eigenvalues --- 0.06799 0.06915 0.06962 0.07016 0.07120 Eigenvalues --- 0.07147 0.07683 0.07985 0.08164 0.08791 Eigenvalues --- 0.09126 0.09271 0.09850 0.09966 0.10051 Eigenvalues --- 0.10470 0.10615 0.10714 0.10727 0.11230 Eigenvalues --- 0.11432 0.11899 0.12799 0.13691 0.14057 Eigenvalues --- 0.15018 0.15840 0.15957 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 0.16068 0.16171 0.16509 0.16867 Eigenvalues --- 0.17123 0.17282 0.18023 0.18629 0.19033 Eigenvalues --- 0.19314 0.19614 0.19677 0.20278 0.20458 Eigenvalues --- 0.21259 0.23284 0.23619 0.24464 0.24986 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25519 0.26341 Eigenvalues --- 0.26479 0.27269 0.27741 0.27746 0.28191 Eigenvalues --- 0.28218 0.28360 0.28629 0.28878 0.31369 Eigenvalues --- 0.31486 0.32670 0.33493 0.33664 0.33775 Eigenvalues --- 0.33890 0.34088 0.34185 0.34202 0.34226 Eigenvalues --- 0.34359 0.34367 0.34390 0.34439 0.34556 Eigenvalues --- 0.34598 0.34647 0.34659 0.34667 0.34746 Eigenvalues --- 0.34882 0.34955 0.35069 0.35151 0.35580 Eigenvalues --- 0.35932 0.37062 0.38053 0.38380 0.38705 Eigenvalues --- 0.39498 0.39650 0.39887 0.40097 0.40508 Eigenvalues --- 0.40937 0.41230 0.41498 0.41784 0.41994 Eigenvalues --- 0.42581 0.43728 0.44448 0.46414 0.47339 Eigenvalues --- 0.48388 0.51800 0.52007 0.52339 0.52718 Eigenvalues --- 0.52889 0.53079 0.53305 0.54406 0.54636 Eigenvalues --- 0.55764 0.57158 0.59022 0.97795 0.98816 Eigenvalues --- 1.00244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.56814725D-08. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -7.92D-08 SmlDif= 1.00D-05 RMS Error= 0.1310707346D-04 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.41933 0.10888 0.11923 0.35257 Iteration 1 RMS(Cart)= 0.00051962 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.86D-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 2.53607 0.00000 0.00000 0.00001 0.00000 2.53608 R2 2.59017 0.00000 0.00002 -0.00004 -0.00002 2.59015 R3 2.85143 0.00000 -0.00001 0.00002 0.00001 2.85144 R4 2.89396 0.00000 0.00001 -0.00001 0.00000 2.89395 R5 2.06919 0.00000 -0.00001 0.00001 0.00000 2.06919 R6 2.72238 0.00000 0.00001 -0.00002 -0.00001 2.72237 R7 2.63811 0.00000 0.00001 -0.00001 0.00000 2.63810 R8 2.91259 0.00000 0.00001 -0.00001 -0.00001 2.91258 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68928 0.00000 -0.00002 0.00003 0.00002 2.68930 R11 2.83663 0.00000 0.00001 -0.00003 -0.00001 2.83662 R12 2.07886 0.00000 0.00000 -0.00001 0.00000 2.07886 R13 2.70358 0.00000 -0.00003 0.00006 0.00003 2.70361 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71022 0.00001 0.00002 -0.00003 -0.00001 2.71021 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83579 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54396 0.00000 -0.00001 0.00002 0.00001 2.54397 R19 2.28517 0.00000 0.00000 -0.00001 0.00000 2.28517 R20 2.72381 0.00000 0.00002 -0.00005 -0.00002 2.72379 R21 2.05925 0.00000 -0.00001 0.00001 0.00001 2.05925 R22 2.06223 0.00000 0.00000 0.00001 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R24 2.89386 0.00000 0.00000 0.00000 0.00000 2.89386 R25 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 R26 2.70761 -0.00002 -0.00002 0.00002 0.00000 2.70761 R27 2.91219 -0.00001 0.00001 -0.00002 -0.00001 2.91217 R28 2.90031 0.00000 0.00000 0.00000 0.00000 2.90032 R29 2.07168 0.00000 -0.00001 0.00001 0.00000 2.07168 R30 2.67451 -0.00001 0.00001 -0.00002 -0.00001 2.67450 R31 2.71070 -0.00002 -0.00001 -0.00001 -0.00001 2.71069 R32 2.93485 0.00001 -0.00002 0.00005 0.00003 2.93488 R33 2.07405 0.00000 -0.00001 0.00001 0.00001 2.07405 R34 2.68794 0.00001 0.00004 -0.00007 -0.00003 2.68791 R35 2.93775 0.00002 0.00004 -0.00005 -0.00001 2.93774 R36 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R37 2.65939 0.00000 0.00000 0.00001 0.00000 2.65940 R38 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 R39 2.71549 -0.00001 -0.00002 0.00002 0.00001 2.71550 R40 1.84838 0.00000 0.00000 0.00000 0.00000 1.84838 R41 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 R42 2.52545 -0.00001 -0.00001 0.00001 0.00000 2.52545 R43 2.29525 0.00000 0.00000 -0.00001 0.00000 2.29525 R44 2.72231 0.00000 0.00002 -0.00003 -0.00001 2.72230 R45 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 R46 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R47 2.06131 0.00001 0.00000 0.00001 0.00001 2.06132 R48 2.90742 -0.00001 0.00001 -0.00003 -0.00002 2.90739 R49 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R50 2.70348 0.00000 0.00002 -0.00003 -0.00001 2.70348 R51 2.89966 -0.00001 -0.00002 0.00003 0.00001 2.89967 R52 2.91934 -0.00001 -0.00002 0.00002 0.00000 2.91934 R53 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 R54 2.67991 0.00001 -0.00001 0.00003 0.00002 2.67992 R55 2.66795 0.00000 0.00001 -0.00002 -0.00001 2.66794 R56 2.89797 0.00001 0.00000 0.00001 0.00001 2.89798 R57 2.07736 0.00000 0.00000 0.00000 0.00000 2.07736 R58 2.68167 0.00000 0.00001 -0.00002 -0.00001 2.68167 R59 2.96734 -0.00001 0.00000 -0.00003 -0.00002 2.96732 R60 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R61 2.70152 -0.00002 -0.00004 0.00007 0.00003 2.70154 R62 2.05293 0.00000 -0.00001 0.00002 0.00001 2.05294 R63 1.83368 0.00000 0.00000 0.00000 0.00000 1.83368 R64 1.83952 0.00000 0.00000 0.00000 0.00000 1.83952 R65 1.84481 0.00000 -0.00001 0.00001 0.00000 1.84482 R66 2.53322 0.00000 0.00002 -0.00003 -0.00002 2.53320 R67 2.29121 0.00000 0.00000 -0.00001 0.00000 2.29121 R68 2.71951 0.00000 0.00001 -0.00002 -0.00001 2.71949 R69 2.06318 0.00000 0.00000 0.00001 0.00000 2.06318 R70 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R71 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A1 2.17015 0.00000 -0.00001 0.00002 0.00001 2.17016 A2 2.11960 0.00000 0.00002 -0.00003 -0.00001 2.11958 A3 1.99260 0.00000 -0.00001 0.00001 0.00000 1.99260 A4 1.95158 0.00000 0.00003 -0.00005 -0.00002 1.95155 A5 1.90473 0.00000 -0.00001 0.00001 0.00001 1.90474 A6 1.86650 0.00001 0.00001 -0.00001 0.00001 1.86650 A7 1.87752 0.00000 -0.00001 0.00002 0.00001 1.87753 A8 1.95290 0.00000 -0.00001 0.00000 0.00000 1.95290 A9 1.91026 -0.00001 -0.00002 0.00003 0.00001 1.91027 A10 1.90102 0.00000 -0.00001 0.00002 0.00001 1.90103 A11 1.89933 0.00000 0.00001 -0.00002 -0.00001 1.89932 A12 1.93389 0.00000 0.00000 0.00001 0.00001 1.93389 A13 1.92264 0.00000 -0.00002 0.00003 0.00001 1.92265 A14 1.95643 0.00000 0.00001 -0.00002 -0.00001 1.95642 A15 1.84950 0.00000 0.00002 -0.00003 -0.00001 1.84949 A16 1.91364 0.00000 0.00000 0.00000 0.00000 1.91364 A17 1.87983 0.00000 0.00000 0.00001 0.00000 1.87984 A18 1.94164 0.00000 0.00000 -0.00001 0.00000 1.94163 A19 1.91087 0.00000 -0.00002 0.00004 0.00002 1.91089 A20 1.88491 0.00000 0.00000 -0.00001 0.00000 1.88491 A21 1.93297 0.00000 0.00002 -0.00003 -0.00001 1.93296 A22 2.12708 0.00000 0.00001 -0.00001 -0.00001 2.12708 A23 2.06978 0.00000 0.00001 -0.00001 0.00000 2.06977 A24 2.08629 0.00000 -0.00001 0.00002 0.00001 2.08630 A25 2.00789 0.00000 -0.00001 0.00002 0.00001 2.00789 A26 2.12061 0.00000 -0.00002 0.00004 0.00002 2.12063 A27 1.88302 0.00000 0.00000 0.00000 0.00000 1.88302 A28 1.88080 0.00000 0.00002 -0.00003 -0.00002 1.88078 A29 2.06777 0.00000 0.00001 -0.00001 0.00000 2.06777 A30 2.11294 0.00000 -0.00001 0.00002 0.00001 2.11294 A31 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A32 2.12606 0.00000 -0.00001 0.00003 0.00002 2.12607 A33 1.94179 0.00000 0.00000 -0.00001 -0.00001 1.94178 A34 1.83587 0.00000 -0.00001 0.00003 0.00001 1.83589 A35 1.94651 0.00000 -0.00002 0.00005 0.00002 1.94654 A36 1.92246 0.00000 0.00000 0.00000 0.00000 1.92246 A37 1.90704 0.00000 0.00002 -0.00004 -0.00002 1.90703 A38 1.90911 0.00000 0.00001 -0.00002 -0.00001 1.90909 A39 1.88460 0.00000 0.00000 0.00001 0.00001 1.88461 A40 1.93781 0.00000 0.00000 0.00001 0.00001 1.93782 A41 1.93383 0.00003 0.00003 0.00002 0.00004 1.93387 A42 1.91263 0.00000 0.00000 -0.00002 -0.00002 1.91261 A43 1.89229 0.00000 -0.00002 0.00003 0.00001 1.89230 A44 1.90204 -0.00003 -0.00001 -0.00004 -0.00005 1.90199 A45 1.90404 0.00000 0.00002 -0.00002 0.00000 1.90403 A46 1.97329 0.00000 0.00000 0.00002 0.00001 1.97330 A47 1.97259 0.00001 -0.00003 0.00006 0.00003 1.97262 A48 1.90312 0.00000 -0.00001 0.00004 0.00003 1.90315 A49 1.80210 0.00000 0.00001 0.00000 0.00002 1.80212 A50 1.90009 -0.00002 0.00002 -0.00010 -0.00008 1.90001 A51 1.93624 0.00000 0.00002 -0.00002 0.00000 1.93623 A52 1.88624 0.00000 0.00001 -0.00001 -0.00001 1.88624 A53 1.94306 0.00000 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1.88005 0.00001 0.00001 0.00000 0.00001 1.88006 A73 2.10379 -0.00006 -0.00001 -0.00003 -0.00005 2.10374 A74 2.10591 0.00004 0.00001 0.00003 0.00004 2.10594 A75 2.07234 0.00002 0.00001 0.00001 0.00002 2.07236 A76 2.17468 -0.00005 -0.00002 -0.00001 -0.00003 2.17465 A77 1.94506 0.00000 -0.00002 0.00003 0.00002 1.94508 A78 1.82806 0.00001 0.00000 0.00002 0.00002 1.82807 A79 1.92976 0.00000 0.00001 -0.00002 -0.00001 1.92975 A80 1.90501 0.00000 -0.00001 0.00003 0.00001 1.90502 A81 1.93010 0.00000 0.00003 -0.00006 -0.00003 1.93007 A82 1.92327 0.00000 0.00000 0.00001 0.00000 1.92328 A83 1.88362 0.00000 0.00003 -0.00006 -0.00003 1.88359 A84 1.91111 -0.00001 -0.00001 0.00002 0.00001 1.91112 A85 1.93255 -0.00001 -0.00006 0.00009 0.00003 1.93258 A86 1.91474 0.00000 -0.00001 0.00003 0.00002 1.91476 A87 1.82865 0.00000 0.00002 -0.00003 -0.00001 1.82864 A88 1.98903 0.00001 0.00003 -0.00006 -0.00002 1.98900 A89 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A90 1.98145 0.00000 0.00001 0.00001 0.00002 1.98147 A91 1.84716 -0.00001 -0.00002 0.00000 -0.00002 1.84714 A92 1.82428 0.00000 0.00002 -0.00002 0.00000 1.82428 A93 1.93619 0.00001 0.00001 0.00000 0.00001 1.93621 A94 1.94746 0.00001 -0.00001 0.00001 0.00000 1.94746 A95 1.94368 0.00000 0.00001 0.00001 0.00002 1.94370 A96 1.88487 0.00000 0.00001 -0.00003 -0.00002 1.88485 A97 1.95140 -0.00001 -0.00002 0.00002 0.00000 1.95140 A98 1.89047 0.00000 -0.00001 0.00001 0.00000 1.89047 A99 1.85880 0.00001 0.00002 -0.00001 0.00002 1.85882 A100 1.93424 0.00000 -0.00001 0.00000 -0.00001 1.93423 A101 1.96229 0.00001 0.00001 0.00002 0.00003 1.96233 A102 1.86589 0.00000 0.00001 0.00000 0.00001 1.86590 A103 1.91344 0.00001 0.00003 -0.00004 -0.00001 1.91343 A104 1.90166 0.00000 -0.00002 0.00003 0.00002 1.90167 A105 1.93839 -0.00001 -0.00002 -0.00001 -0.00003 1.93836 A106 1.87885 0.00000 -0.00001 0.00000 -0.00001 1.87884 A107 1.86449 0.00001 -0.00002 0.00003 0.00002 1.86451 A108 1.93201 -0.00001 -0.00003 0.00001 -0.00002 1.93200 A109 1.91230 0.00000 0.00001 -0.00002 -0.00001 1.91229 A110 1.91730 0.00001 0.00002 0.00000 0.00002 1.91732 A111 1.90754 -0.00001 0.00002 -0.00003 -0.00002 1.90753 A112 1.92899 0.00000 0.00000 0.00001 0.00001 1.92900 A113 1.98244 0.00001 0.00002 -0.00001 0.00001 1.98245 A114 1.88721 0.00000 0.00000 0.00000 -0.00001 1.88721 A115 1.85448 0.00000 -0.00001 0.00002 0.00001 1.85448 A116 1.84213 -0.00001 -0.00001 0.00000 -0.00002 1.84212 A117 2.15770 0.00000 0.00004 -0.00008 -0.00004 2.15766 A118 2.04708 0.00000 -0.00002 0.00004 0.00002 2.04710 A119 2.07831 0.00000 -0.00002 0.00004 0.00002 2.07833 A120 2.18276 -0.00001 -0.00004 0.00006 0.00001 2.18278 A121 1.82524 0.00000 0.00000 0.00001 0.00001 1.82525 A122 1.93988 0.00000 0.00000 0.00001 0.00000 1.93988 A123 1.93292 0.00000 0.00001 -0.00002 -0.00001 1.93291 A124 1.92207 0.00000 0.00000 0.00001 0.00000 1.92208 A125 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A126 1.92240 0.00000 0.00000 0.00000 0.00000 1.92239 D1 0.01741 0.00000 0.00000 0.00000 0.00000 0.01740 D2 -3.13248 0.00000 -0.00001 0.00003 0.00001 -3.13247 D3 3.11234 0.00000 0.00000 -0.00002 -0.00002 3.11233 D4 -0.03755 0.00000 -0.00001 0.00001 0.00000 -0.03755 D5 -0.32496 0.00000 -0.00002 0.00005 0.00003 -0.32494 D6 2.86026 0.00000 -0.00003 0.00007 0.00004 2.86030 D7 2.38190 0.00000 0.00003 0.00000 0.00003 2.38193 D8 -0.76425 0.00000 0.00003 -0.00003 0.00000 -0.76425 D9 -0.80192 0.00000 0.00003 -0.00001 0.00002 -0.80190 D10 2.33512 0.00000 0.00003 -0.00004 -0.00001 2.33510 D11 0.96608 0.00000 -0.00004 0.00006 0.00003 0.96611 D12 -1.13034 0.00000 -0.00001 0.00002 0.00001 -1.13033 D13 3.12596 0.00000 -0.00004 0.00006 0.00003 3.12598 D14 -1.10894 0.00000 -0.00003 0.00006 0.00003 -1.10891 D15 3.07782 0.00000 -0.00001 0.00002 0.00001 3.07784 D16 1.05093 0.00000 -0.00004 0.00006 0.00003 1.05096 D17 3.10947 0.00000 -0.00002 0.00003 0.00001 3.10948 D18 1.01306 0.00000 0.00001 -0.00001 -0.00001 1.01305 D19 -1.01384 0.00000 -0.00002 0.00003 0.00001 -1.01383 D20 0.86302 0.00000 0.00004 -0.00008 -0.00004 0.86298 D21 -1.25757 0.00000 0.00002 -0.00004 -0.00002 -1.25759 D22 2.90017 0.00001 0.00005 -0.00007 -0.00002 2.90014 D23 2.67968 0.00000 0.00007 -0.00010 -0.00003 2.67965 D24 -1.46093 0.00000 0.00010 -0.00016 -0.00006 -1.46099 D25 0.61852 0.00000 0.00008 -0.00012 -0.00005 0.61848 D26 0.79205 0.00000 0.00001 -0.00001 -0.00001 0.79205 D27 2.87006 0.00000 -0.00002 0.00004 0.00002 2.87007 D28 -1.29173 0.00000 0.00000 0.00000 0.00000 -1.29173 D29 2.87400 0.00000 0.00000 0.00000 0.00000 2.87400 D30 -1.33118 0.00000 -0.00003 0.00005 0.00002 -1.33115 D31 0.79022 0.00000 0.00000 0.00001 0.00000 0.79022 D32 -1.35438 0.00000 0.00002 -0.00003 -0.00001 -1.35439 D33 0.72363 0.00000 -0.00001 0.00002 0.00001 0.72364 D34 2.84503 0.00000 0.00001 -0.00002 -0.00001 2.84502 D35 -1.10811 0.00000 -0.00007 0.00015 0.00007 -1.10804 D36 1.01964 0.00000 -0.00009 0.00017 0.00009 1.01972 D37 3.11755 0.00000 -0.00009 0.00018 0.00009 3.11764 D38 -0.27595 0.00000 0.00001 -0.00001 -0.00001 -0.27595 D39 2.87402 0.00000 0.00002 -0.00004 -0.00002 2.87400 D40 -2.33472 0.00000 0.00002 -0.00004 -0.00002 -2.33475 D41 0.81524 0.00000 0.00004 -0.00007 -0.00004 0.81520 D42 1.84234 0.00000 0.00001 -0.00002 -0.00001 1.84233 D43 -1.29088 0.00000 0.00002 -0.00005 -0.00003 -1.29091 D44 -1.30547 0.00000 -0.00005 0.00010 0.00005 -1.30542 D45 2.87689 0.00000 -0.00005 0.00010 0.00005 2.87694 D46 0.78464 0.00000 -0.00004 0.00008 0.00004 0.78468 D47 1.99234 0.00000 -0.00008 0.00013 0.00006 1.99240 D48 -2.22759 -0.00001 -0.00007 0.00013 0.00005 -2.22753 D49 -0.13337 0.00000 -0.00004 0.00009 0.00005 -0.13331 D50 -0.33425 0.00000 -0.00005 0.00006 0.00001 -0.33424 D51 2.81187 0.00000 -0.00004 0.00009 0.00005 2.81192 D52 1.56475 0.00000 -0.00020 0.00039 0.00020 1.56494 D53 -2.63718 0.00000 -0.00021 0.00041 0.00020 -2.63698 D54 -0.56940 0.00000 -0.00021 0.00042 0.00021 -0.56920 D55 3.00748 0.00000 0.00000 0.00002 0.00002 3.00750 D56 0.98274 0.00000 0.00000 -0.00001 -0.00001 0.98273 D57 -1.15133 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0.00010 0.00012 -3.07408 D76 -1.01853 -0.00001 0.00001 0.00005 0.00006 -1.01847 D77 -3.05746 -0.00001 -0.00003 0.00012 0.00009 -3.05737 D78 1.08831 -0.00001 0.00003 0.00005 0.00007 1.08839 D79 3.09612 0.00001 0.00002 0.00012 0.00014 3.09626 D80 1.05719 0.00001 -0.00002 0.00019 0.00017 1.05736 D81 -1.08022 0.00001 0.00003 0.00012 0.00015 -1.08007 D82 0.41475 0.00001 -0.00011 0.00018 0.00006 0.41481 D83 -1.70644 0.00000 -0.00013 0.00016 0.00004 -1.70641 D84 2.62238 0.00000 -0.00014 0.00019 0.00004 2.62243 D85 1.57031 -0.00001 0.00004 -0.00014 -0.00010 1.57021 D86 -2.65820 0.00000 0.00005 -0.00013 -0.00008 -2.65829 D87 -0.63773 -0.00001 0.00005 -0.00012 -0.00007 -0.63780 D88 0.50071 0.00000 0.00009 -0.00022 -0.00013 0.50058 D89 2.55004 0.00000 0.00009 -0.00024 -0.00014 2.54989 D90 -1.69531 -0.00001 0.00009 -0.00027 -0.00018 -1.69549 D91 2.55278 0.00000 0.00012 -0.00027 -0.00015 2.55263 D92 -1.68108 0.00000 0.00012 -0.00029 -0.00017 -1.68125 D93 0.35676 0.00000 0.00012 -0.00033 -0.00021 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D112 2.42911 -0.00001 -0.00010 0.00013 0.00003 2.42914 D113 -1.76712 -0.00001 -0.00011 0.00016 0.00005 -1.76707 D114 0.36466 -0.00001 -0.00012 0.00016 0.00004 0.36470 D115 0.04751 -0.00001 0.00009 -0.00019 -0.00010 0.04741 D116 -3.04290 -0.00002 0.00008 -0.00036 -0.00028 -3.04318 D117 0.69901 0.00000 0.00011 -0.00019 -0.00008 0.69893 D118 2.75655 0.00000 0.00009 -0.00013 -0.00004 2.75650 D119 -1.45520 0.00000 0.00008 -0.00012 -0.00004 -1.45523 D120 -2.88985 0.00000 0.00002 0.00000 0.00001 -2.88984 D121 1.29691 0.00000 0.00005 -0.00004 0.00001 1.29692 D122 -0.82229 0.00000 0.00003 -0.00003 0.00000 -0.82229 D123 1.30989 0.00000 0.00002 -0.00002 -0.00001 1.30988 D124 -0.78653 0.00001 0.00005 -0.00006 -0.00001 -0.78654 D125 -2.90573 0.00000 0.00003 -0.00005 -0.00002 -2.90575 D126 -0.89775 -0.00001 0.00003 -0.00003 -0.00001 -0.89775 D127 -2.99417 0.00000 0.00006 -0.00007 -0.00001 -2.99418 D128 1.16982 0.00000 0.00004 -0.00006 -0.00002 1.16980 D129 1.23760 -0.00001 -0.00002 -0.00003 -0.00004 1.23756 D130 -0.82658 -0.00001 -0.00004 0.00001 -0.00003 -0.82661 D131 -2.87043 -0.00002 -0.00008 0.00007 -0.00001 -2.87044 D132 1.83046 0.00000 -0.00007 0.00024 0.00017 1.83062 D133 -1.32644 0.00000 -0.00010 0.00037 0.00028 -1.32617 D134 -2.42624 -0.00001 -0.00006 0.00019 0.00014 -2.42610 D135 0.70005 0.00000 -0.00008 0.00033 0.00025 0.70030 D136 -0.33319 0.00000 -0.00004 0.00018 0.00014 -0.33305 D137 2.79310 0.00000 -0.00006 0.00031 0.00025 2.79335 D138 1.49644 0.00000 0.00008 -0.00001 0.00008 1.49652 D139 -0.57714 0.00000 0.00008 0.00000 0.00008 -0.57706 D140 -2.70955 0.00001 0.00010 0.00001 0.00011 -2.70945 D141 -0.54709 0.00000 0.00005 0.00002 0.00007 -0.54702 D142 -2.62067 0.00000 0.00005 0.00002 0.00007 -2.62060 D143 1.53010 0.00001 0.00007 0.00003 0.00010 1.53020 D144 -2.68891 0.00000 0.00008 -0.00001 0.00007 -2.68884 D145 1.52070 0.00000 0.00008 -0.00001 0.00007 1.52077 D146 -0.61172 0.00001 0.00010 0.00000 0.00010 -0.61162 D147 -0.51290 0.00000 -0.00005 0.00005 0.00000 -0.51290 D148 -2.61688 0.00000 -0.00006 0.00007 0.00001 -2.61687 D149 1.57259 -0.00001 -0.00008 0.00007 -0.00001 1.57258 D150 3.07845 0.00000 0.00010 -0.00020 -0.00010 3.07834 D151 -1.11131 -0.00001 0.00009 -0.00021 -0.00012 -1.11144 D152 0.91516 0.00000 0.00011 -0.00023 -0.00012 0.91505 D153 0.90656 -0.00001 -0.00002 -0.00009 -0.00011 0.90644 D154 2.99267 0.00000 -0.00003 -0.00004 -0.00007 2.99259 D155 -1.25867 0.00000 -0.00002 -0.00006 -0.00008 -1.25875 D156 2.97678 0.00000 -0.00001 -0.00012 -0.00013 2.97666 D157 -1.22029 0.00000 -0.00002 -0.00006 -0.00008 -1.22037 D158 0.81156 0.00001 -0.00001 -0.00009 -0.00009 0.81146 D159 -1.22510 0.00000 -0.00002 -0.00012 -0.00013 -1.22523 D160 0.86101 0.00000 -0.00003 -0.00006 -0.00009 0.86092 D161 2.89286 0.00001 -0.00001 -0.00009 -0.00010 2.89276 D162 0.65846 0.00000 -0.00011 0.00020 0.00010 0.65856 D163 2.78522 0.00000 -0.00010 0.00022 0.00013 2.78535 D164 -1.44541 0.00000 -0.00010 0.00023 0.00013 -1.44528 D165 -2.29210 0.00000 0.00001 0.00004 0.00005 -2.29205 D166 -0.23718 0.00000 -0.00002 0.00009 0.00007 -0.23711 D167 1.86911 0.00000 0.00001 0.00006 0.00007 1.86918 D168 1.92593 0.00000 0.00000 0.00000 0.00001 1.92594 D169 -2.30234 0.00000 -0.00002 0.00006 0.00003 -2.30231 D170 -0.19605 0.00000 0.00001 0.00002 0.00003 -0.19602 D171 -0.14076 0.00000 0.00004 -0.00001 0.00003 -0.14073 D172 1.91415 0.00001 0.00001 0.00004 0.00005 1.91420 D173 -2.26274 0.00000 0.00004 0.00001 0.00005 -2.26269 D174 1.91702 0.00000 -0.00009 0.00012 0.00004 1.91705 D175 -0.26211 0.00000 -0.00010 0.00013 0.00003 -0.26208 D176 -2.34252 0.00000 -0.00007 0.00010 0.00003 -2.34249 D177 -0.22957 0.00000 -0.00007 0.00020 0.00013 -0.22944 D178 2.92759 0.00000 -0.00005 0.00006 0.00001 2.92760 D179 -2.79114 0.00000 -0.00007 0.00015 0.00008 -2.79107 D180 -0.71762 0.00000 -0.00008 0.00016 0.00009 -0.71753 D181 1.42529 0.00000 -0.00007 0.00015 0.00008 1.42537 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.156329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:46:39 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467692 -0.420724 0.041118 2 6 0 -3.220235 -0.107218 0.731360 3 6 0 -3.536515 -0.992297 1.940423 4 6 0 -4.944114 -0.642153 2.461559 5 6 0 -5.897694 -0.536233 1.307140 6 1 0 -2.789752 -0.807419 2.718174 7 1 0 -5.265392 -1.455057 3.129508 8 1 0 -6.964980 -0.544880 1.493444 9 1 0 -3.321895 0.956947 0.968368 10 8 0 -4.148049 -0.407253 -0.329072 11 8 0 -1.925112 -0.427562 0.320362 12 8 0 -3.417873 -2.369800 1.603283 13 1 0 -4.087293 -2.570541 0.926218 14 8 0 -4.944573 0.611071 3.151703 15 1 0 -4.528206 0.472261 4.018364 16 6 0 -6.434457 -0.352435 -1.115401 17 8 0 -6.209550 0.551356 -2.087439 18 8 0 -7.388446 -1.093093 -1.175743 19 6 0 -5.354701 1.693226 -1.880305 20 1 0 -4.320442 1.463925 -2.135640 21 1 0 -5.743657 2.465981 -2.545491 22 1 0 -5.401190 2.046984 -0.846901 23 6 0 -0.423182 0.840449 -1.085832 24 6 0 0.987411 -0.800505 0.009578 25 6 0 0.622512 -1.669965 -1.201390 26 6 0 -0.901436 -1.603541 -1.493281 27 6 0 -1.503043 -0.244302 -1.038003 28 1 0 -0.014805 0.869056 -2.109023 29 1 0 0.853546 -2.713790 -0.953095 30 1 0 -0.986528 -1.677352 -2.582619 31 1 0 -2.348506 0.029437 -1.665462 32 1 0 0.484939 -1.196529 0.899818 33 8 0 0.630001 0.558848 -0.156079 34 8 0 2.377427 -0.875683 0.355714 35 8 0 1.319925 -1.250985 -2.368111 36 1 0 2.192265 -1.692713 -2.343210 37 8 0 -1.601816 -2.689873 -0.936663 38 1 0 -1.907579 -2.422538 -0.047260 39 6 0 -1.021548 2.223062 -0.761497 40 8 0 -0.225413 3.278297 -0.564906 41 8 0 -2.224823 2.385966 -0.732818 42 6 0 1.209852 3.253976 -0.686103 43 1 0 1.528982 2.647069 -1.538260 44 1 0 1.491349 4.293617 -0.861635 45 1 0 1.666153 2.890784 0.235704 46 6 0 4.292883 0.444163 0.904457 47 6 0 6.147940 -0.846852 0.147180 48 6 0 5.640006 -0.450666 -1.256957 49 6 0 4.125792 -0.658386 -1.382497 50 6 0 3.327586 0.034800 -0.221460 51 1 0 4.854079 1.318420 0.565017 52 1 0 6.139479 -1.096145 -1.993386 53 1 0 3.822086 -0.216511 -2.335594 54 1 0 2.809892 0.916477 -0.588659 55 1 0 6.361743 -1.920427 0.189978 56 8 0 5.194844 -0.632776 1.175258 57 8 0 7.320551 -0.090040 0.360344 58 1 0 7.637204 -0.270706 1.259596 59 8 0 5.883776 0.918616 -1.538774 60 1 0 6.751978 1.126311 -1.150621 61 8 0 3.836115 -2.057089 -1.441330 62 1 0 3.401555 -2.270163 -0.593513 63 6 0 3.516508 0.931210 2.135117 64 8 0 3.366427 0.206475 3.252797 65 8 0 3.031310 2.041120 2.082897 66 6 0 3.660802 -1.196977 3.373864 67 1 0 3.098512 -1.520982 4.251848 68 1 0 3.329282 -1.745471 2.493018 69 1 0 4.728265 -1.355506 3.535588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969386 0.0471423 0.0461293 Leave Link 202 at Tue Feb 4 19:46:39 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.0785019617 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:46:39 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:46:40 2014, MaxMem= 1048576000 cpu: 11.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:46:40 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" B after Tr= -0.000044 0.000034 -0.000128 Rot= 1.000000 0.000009 -0.000002 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 Tue Feb 4 19:46:41 2014, MaxMem= 1048576000 cpu: 7.8 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431848011 DIIS: error= 2.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431848011 IErMin= 1 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.29D-04 OVMax= 1.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 E= -2172.16431938440 Delta-E= -0.000000904290 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16431938440 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.104D+01 Coeff: -0.434D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=5.03D-05 DE=-9.04D-07 OVMax= 6.17D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 1.00D+00 1.06D+00 E= -2172.16431937382 Delta-E= 0.000000010577 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16431938440 IErMin= 2 ErrMin= 3.08D-06 ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.682D+00 0.368D+00 Coeff: -0.502D-01 0.682D+00 0.368D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=4.01D-05 DE= 1.06D-08 OVMax= 5.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.08D+00 3.93D-01 E= -2172.16431939977 Delta-E= -0.000000025950 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431939977 IErMin= 4 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.227D+00 0.197D+00 0.596D+00 Coeff: -0.191D-01 0.227D+00 0.197D+00 0.596D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=5.91D-06 DE=-2.59D-08 OVMax= 1.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.08D+00 4.38D-01 6.78D-01 E= -2172.16431940077 Delta-E= -0.000000000998 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431940077 IErMin= 5 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.646D-01 0.792D-01 0.354D+00 0.508D+00 Coeff: -0.612D-02 0.646D-01 0.792D-01 0.354D+00 0.508D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.66D-06 DE=-9.98D-10 OVMax= 2.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 4.51D-01 7.62D-01 6.48D-01 E= -2172.16431940095 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431940095 IErMin= 6 ErrMin= 8.46D-08 ErrMax= 8.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-12 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03-0.193D-03 0.111D-01 0.896D-01 0.220D+00 0.679D+00 Coeff: -0.380D-03-0.193D-03 0.111D-01 0.896D-01 0.220D+00 0.679D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=3.35D-07 DE=-1.76D-10 OVMax= 4.79D-07 SCF Done: E(RB3LYP) = -2172.16431940 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0087 KE= 2.153508986312D+03 PE=-1.553172713634D+04 EE= 5.983975328668D+03 Leave Link 502 at Tue Feb 4 19:47:58 2014, MaxMem= 1048576000 cpu: 613.6 (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 Tue Feb 4 19:47:59 2014, MaxMem= 1048576000 cpu: 3.2 (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 Tue Feb 4 19:47:59 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 Tue Feb 4 19:48:37 2014, MaxMem= 1048576000 cpu: 306.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11188526D+00-5.02364101D-01 1.29697423D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016419 -0.000002355 0.000005070 2 6 -0.000001799 0.000000615 0.000005920 3 6 0.000002498 -0.000011129 0.000002504 4 6 0.000003709 0.000006629 0.000012209 5 6 0.000000205 -0.000004027 -0.000003389 6 1 -0.000001326 -0.000002820 0.000001050 7 1 -0.000000226 -0.000006571 -0.000001836 8 1 0.000000976 -0.000002626 0.000002489 9 1 0.000000802 -0.000002876 -0.000001679 10 8 0.000013159 0.000000990 -0.000004520 11 8 0.000000737 0.000002732 0.000006477 12 8 0.000000243 0.000002580 -0.000003480 13 1 -0.000002850 -0.000002724 -0.000002303 14 8 0.000003237 -0.000015299 -0.000002779 15 1 0.000000322 -0.000005171 0.000001976 16 6 0.000005478 0.000003379 -0.000003456 17 8 -0.000002700 -0.000007542 0.000006515 18 8 -0.000001284 0.000001034 0.000003103 19 6 0.000003743 0.000011131 0.000010182 20 1 -0.000001401 0.000001228 0.000000895 21 1 0.000000314 0.000001504 0.000004591 22 1 -0.000002801 -0.000000728 0.000003306 23 6 -0.000000017 0.000000566 0.000001563 24 6 0.000010357 0.000002899 0.000003947 25 6 -0.000019377 -0.000003611 0.000004820 26 6 -0.000000701 -0.000006013 -0.000005427 27 6 0.000001668 0.000000710 -0.000009672 28 1 -0.000002301 0.000002582 0.000002614 29 1 0.000002605 0.000002948 -0.000004884 30 1 0.000000045 0.000001119 -0.000000386 31 1 0.000001430 0.000007977 0.000001832 32 1 0.000001699 -0.000000407 -0.000004160 33 8 -0.000015517 -0.000001723 -0.000004257 34 8 0.000011065 -0.000007370 -0.000000732 35 8 0.000003176 0.000008329 -0.000005917 36 1 0.000002884 0.000004072 -0.000009117 37 8 -0.000000864 0.000002817 -0.000005193 38 1 0.000004838 -0.000003577 0.000000780 39 6 0.000003628 0.000009254 0.000025171 40 8 -0.000013938 -0.000004720 -0.000001363 41 8 -0.000004649 0.000000611 -0.000004464 42 6 0.000008667 0.000002668 0.000006251 43 1 -0.000002441 0.000008033 0.000000974 44 1 -0.000000642 0.000002600 0.000004278 45 1 -0.000000130 0.000003181 -0.000002570 46 6 -0.000002256 0.000011633 0.000013758 47 6 -0.000000372 -0.000006851 -0.000004393 48 6 0.000000226 -0.000004642 0.000003363 49 6 0.000006696 -0.000015740 0.000000669 50 6 -0.000015196 0.000005296 0.000000229 51 1 0.000003372 -0.000000233 -0.000000970 52 1 -0.000002220 0.000005049 -0.000003205 53 1 -0.000004231 0.000002720 -0.000000302 54 1 0.000003528 -0.000005226 0.000001090 55 1 0.000000402 0.000000037 -0.000008356 56 8 0.000013898 0.000005444 -0.000014388 57 8 -0.000003283 0.000008164 -0.000005941 58 1 -0.000000537 -0.000001485 -0.000003095 59 8 0.000004904 0.000007720 0.000000778 60 1 0.000000021 0.000001565 0.000001908 61 8 0.000000577 0.000017052 0.000000136 62 1 0.000004381 0.000007108 -0.000002154 63 6 -0.000011452 -0.000025155 -0.000026648 64 8 -0.000001051 0.000007203 0.000014463 65 8 0.000007152 0.000001050 0.000010384 66 6 -0.000004097 -0.000008213 -0.000005722 67 1 0.000002226 -0.000004316 -0.000004161 68 1 0.000000912 -0.000003540 -0.000000903 69 1 0.000000299 -0.000005539 -0.000003476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026648 RMS 0.000006569 Leave Link 716 at Tue Feb 4 19:48:37 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 0.000029913 RMS 0.000005900 Search for a local minimum. Step number 5 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59003D-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 5 DE= 2.39D-09 DEPred=-3.16D-08 R=-7.59D-02 Trust test=-7.59D-02 RLast= 1.93D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00345 0.00436 0.00521 0.00551 Eigenvalues --- 0.00585 0.00610 0.00669 0.00813 0.00869 Eigenvalues --- 0.00978 0.01083 0.01135 0.01163 0.01173 Eigenvalues --- 0.01230 0.01272 0.01291 0.01337 0.01349 Eigenvalues --- 0.01385 0.01405 0.01429 0.01457 0.01476 Eigenvalues --- 0.01513 0.01617 0.01791 0.01896 0.02350 Eigenvalues --- 0.02398 0.02757 0.02901 0.03064 0.03405 Eigenvalues --- 0.03439 0.03914 0.04300 0.04396 0.04492 Eigenvalues --- 0.04528 0.04564 0.04675 0.04762 0.04820 Eigenvalues --- 0.04936 0.04986 0.05019 0.05198 0.05210 Eigenvalues --- 0.05619 0.05647 0.05882 0.06045 0.06086 Eigenvalues --- 0.06109 0.06284 0.06505 0.06569 0.06793 Eigenvalues --- 0.06801 0.06927 0.06964 0.07067 0.07146 Eigenvalues --- 0.07310 0.07683 0.08055 0.08230 0.08788 Eigenvalues --- 0.09200 0.09370 0.09920 0.09971 0.10057 Eigenvalues --- 0.10467 0.10620 0.10724 0.10728 0.11244 Eigenvalues --- 0.11382 0.11949 0.12840 0.13730 0.14155 Eigenvalues --- 0.15411 0.15925 0.15959 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 --- 0.16055 0.16141 0.16207 0.16758 0.16951 Eigenvalues --- 0.17169 0.17841 0.18102 0.18533 0.19035 Eigenvalues --- 0.19287 0.19669 0.19906 0.20442 0.20548 Eigenvalues --- 0.21265 0.23317 0.23742 0.24690 0.24986 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25505 0.25612 0.26473 Eigenvalues --- 0.26685 0.27689 0.27743 0.28075 0.28213 Eigenvalues --- 0.28334 0.28565 0.28853 0.29550 0.31400 Eigenvalues --- 0.31534 0.33050 0.33480 0.33664 0.33771 Eigenvalues --- 0.33906 0.34107 0.34183 0.34220 0.34226 Eigenvalues --- 0.34360 0.34367 0.34390 0.34445 0.34588 Eigenvalues --- 0.34603 0.34645 0.34653 0.34667 0.34720 Eigenvalues --- 0.34881 0.35014 0.35062 0.35313 0.35580 Eigenvalues --- 0.36163 0.37418 0.38015 0.38376 0.38914 Eigenvalues --- 0.39524 0.39667 0.40036 0.40124 0.40507 Eigenvalues --- 0.40950 0.41289 0.41775 0.41834 0.42139 Eigenvalues --- 0.42581 0.43881 0.44460 0.46409 0.47259 Eigenvalues --- 0.48384 0.51822 0.52045 0.52473 0.52717 Eigenvalues --- 0.52810 0.53078 0.53309 0.54590 0.55652 Eigenvalues --- 0.55878 0.57099 0.59607 0.97805 0.98816 Eigenvalues --- 1.00227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.56122615D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -7.92D-08 SmlDif= 1.00D-05 RMS Error= 0.1349879175D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.31856 0.29343 0.05673 0.05545 0.27582 Iteration 1 RMS(Cart)= 0.00043418 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.33D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R2 2.59015 0.00001 0.00003 -0.00002 0.00001 2.59016 R3 2.85144 -0.00001 -0.00001 0.00001 -0.00001 2.85144 R4 2.89395 0.00000 0.00001 0.00000 0.00000 2.89396 R5 2.06919 0.00000 -0.00001 0.00000 0.00000 2.06919 R6 2.72237 0.00000 0.00001 -0.00001 0.00000 2.72237 R7 2.63810 0.00000 0.00001 0.00000 0.00000 2.63811 R8 2.91258 0.00000 0.00001 -0.00001 0.00000 2.91258 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68930 0.00000 -0.00002 0.00002 -0.00001 2.68929 R11 2.83662 0.00000 0.00002 -0.00001 0.00001 2.83662 R12 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 R13 2.70361 -0.00001 -0.00004 0.00003 -0.00001 2.70360 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71021 0.00001 0.00002 -0.00001 0.00001 2.71022 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83579 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54397 0.00000 -0.00001 0.00001 0.00000 2.54396 R19 2.28517 0.00000 0.00001 -0.00001 0.00000 2.28517 R20 2.72379 0.00001 0.00003 -0.00002 0.00001 2.72380 R21 2.05925 0.00000 -0.00001 0.00001 0.00000 2.05925 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R24 2.89386 -0.00001 0.00000 0.00000 0.00000 2.89385 R25 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 R26 2.70761 0.00000 -0.00002 0.00001 -0.00001 2.70761 R27 2.91217 0.00001 0.00002 -0.00001 0.00001 2.91218 R28 2.90032 0.00001 0.00000 0.00000 0.00000 2.90032 R29 2.07168 0.00000 -0.00001 0.00000 0.00000 2.07168 R30 2.67450 0.00002 0.00001 -0.00001 0.00001 2.67450 R31 2.71069 0.00001 0.00000 -0.00001 0.00000 2.71069 R32 2.93488 0.00000 -0.00003 0.00003 0.00000 2.93488 R33 2.07405 0.00000 -0.00001 0.00001 0.00000 2.07405 R34 2.68791 0.00001 0.00005 -0.00003 0.00002 2.68793 R35 2.93774 0.00001 0.00004 -0.00001 0.00002 2.93777 R36 2.06953 0.00000 0.00000 0.00000 0.00000 2.06952 R37 2.65940 0.00000 0.00000 0.00000 0.00000 2.65940 R38 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 R39 2.71550 -0.00001 -0.00002 0.00001 -0.00001 2.71549 R40 1.84838 0.00000 0.00000 0.00000 0.00000 1.84838 R41 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 R42 2.52545 0.00000 -0.00001 0.00001 0.00000 2.52545 R43 2.29525 0.00000 0.00000 0.00000 0.00000 2.29525 R44 2.72230 0.00001 0.00002 -0.00001 0.00001 2.72231 R45 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 R46 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R47 2.06132 -0.00001 -0.00001 0.00001 0.00000 2.06131 R48 2.90739 0.00000 0.00002 -0.00002 0.00000 2.90739 R49 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R50 2.70348 0.00000 0.00002 -0.00001 0.00001 2.70349 R51 2.89967 0.00000 -0.00002 0.00001 -0.00001 2.89966 R52 2.91934 -0.00001 -0.00001 -0.00001 -0.00002 2.91932 R53 2.07018 0.00000 0.00000 0.00000 0.00000 2.07019 R54 2.67992 0.00000 -0.00002 0.00002 0.00000 2.67993 R55 2.66794 0.00000 0.00001 -0.00002 0.00000 2.66794 R56 2.89798 0.00000 0.00000 0.00000 0.00000 2.89798 R57 2.07736 0.00000 0.00000 0.00000 0.00000 2.07736 R58 2.68167 0.00000 0.00001 -0.00001 0.00000 2.68167 R59 2.96732 0.00000 0.00002 -0.00002 -0.00001 2.96731 R60 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R61 2.70154 -0.00002 -0.00005 0.00003 -0.00002 2.70152 R62 2.05294 -0.00001 -0.00001 0.00001 -0.00001 2.05293 R63 1.83368 0.00000 0.00000 0.00000 0.00000 1.83368 R64 1.83952 0.00000 0.00000 0.00000 0.00000 1.83953 R65 1.84482 0.00000 -0.00001 0.00001 0.00000 1.84482 R66 2.53320 0.00001 0.00002 -0.00002 0.00001 2.53321 R67 2.29121 0.00000 0.00000 0.00000 0.00000 2.29121 R68 2.71949 0.00000 0.00002 -0.00001 0.00000 2.71950 R69 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R70 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R71 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A1 2.17016 0.00000 -0.00001 0.00001 0.00000 2.17016 A2 2.11958 0.00001 0.00002 -0.00001 0.00001 2.11959 A3 1.99260 -0.00001 -0.00001 0.00000 -0.00001 1.99259 A4 1.95155 0.00000 0.00003 -0.00003 0.00001 1.95156 A5 1.90474 0.00000 -0.00001 0.00001 0.00000 1.90474 A6 1.86650 0.00001 0.00001 0.00002 0.00003 1.86653 A7 1.87753 0.00000 -0.00001 0.00000 -0.00001 1.87752 A8 1.95290 -0.00001 0.00000 -0.00001 -0.00001 1.95289 A9 1.91027 -0.00001 -0.00002 0.00001 -0.00001 1.91026 A10 1.90103 0.00000 -0.00002 0.00001 -0.00001 1.90102 A11 1.89932 0.00000 0.00001 -0.00001 0.00001 1.89933 A12 1.93389 0.00000 -0.00001 0.00001 0.00000 1.93389 A13 1.92265 0.00000 -0.00002 0.00002 0.00000 1.92265 A14 1.95642 0.00000 0.00001 -0.00002 0.00000 1.95642 A15 1.84949 0.00000 0.00002 -0.00001 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Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.252556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 19:48:37 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467632 -0.420531 0.041275 2 6 0 -3.220138 -0.107333 0.731521 3 6 0 -3.536528 -0.992405 1.940563 4 6 0 -4.944074 -0.642071 2.461715 5 6 0 -5.897644 -0.535994 1.307297 6 1 0 -2.789739 -0.807654 2.718318 7 1 0 -5.265470 -1.454946 3.129644 8 1 0 -6.964930 -0.544484 1.493608 9 1 0 -3.321684 0.956839 0.968543 10 8 0 -4.147983 -0.407237 -0.328918 11 8 0 -1.925051 -0.427790 0.320495 12 8 0 -3.418095 -2.369912 1.603373 13 1 0 -4.087570 -2.570536 0.926327 14 8 0 -4.944348 0.611136 3.151878 15 1 0 -4.528007 0.472253 4.018539 16 6 0 -6.434379 -0.352076 -1.115244 17 8 0 -6.209288 0.551644 -2.087304 18 8 0 -7.388512 -1.092550 -1.175572 19 6 0 -5.354227 1.693365 -1.880191 20 1 0 -4.320003 1.463849 -2.135472 21 1 0 -5.743003 2.466156 -2.545439 22 1 0 -5.400699 2.047184 -0.846808 23 6 0 -0.423206 0.840264 -1.085741 24 6 0 0.987506 -0.800637 0.009591 25 6 0 0.622616 -1.670077 -1.201395 26 6 0 -0.901354 -1.603760 -1.493191 27 6 0 -1.503013 -0.244538 -1.037886 28 1 0 -0.014867 0.868889 -2.108946 29 1 0 0.853756 -2.713892 -0.953164 30 1 0 -0.986511 -1.677589 -2.582521 31 1 0 -2.348497 0.029189 -1.665322 32 1 0 0.485069 -1.196715 0.899825 33 8 0 0.630013 0.558702 -0.156023 34 8 0 2.377528 -0.875762 0.355713 35 8 0 1.319941 -1.250979 -2.368137 36 1 0 2.192312 -1.692654 -2.343341 37 8 0 -1.601612 -2.690146 -0.936523 38 1 0 -1.907304 -2.422860 -0.047081 39 6 0 -1.021617 2.222859 -0.761387 40 8 0 -0.225534 3.278225 -0.565308 41 8 0 -2.224901 2.385663 -0.732451 42 6 0 1.209687 3.254071 -0.687119 43 1 0 1.528520 2.647136 -1.539367 44 1 0 1.490979 4.293730 -0.862869 45 1 0 1.666439 2.891019 0.234519 46 6 0 4.292814 0.444214 0.904626 47 6 0 6.148085 -0.846499 0.147278 48 6 0 5.640120 -0.450367 -1.256851 49 6 0 4.125927 -0.658242 -1.382398 50 6 0 3.327621 0.034838 -0.221372 51 1 0 4.853903 1.318592 0.565321 52 1 0 6.139660 -1.095794 -1.993278 53 1 0 3.822164 -0.216409 -2.335498 54 1 0 2.809864 0.916483 -0.588553 55 1 0 6.362097 -1.920035 0.190037 56 8 0 5.194929 -0.632624 1.175343 57 8 0 7.320533 -0.089444 0.360474 58 1 0 7.637212 -0.270076 1.259724 59 8 0 5.883791 0.918938 -1.538655 60 1 0 6.751967 1.126692 -1.150474 61 8 0 3.836387 -2.056962 -1.441205 62 1 0 3.401899 -2.270049 -0.593355 63 6 0 3.516275 0.930991 2.135285 64 8 0 3.365893 0.205964 3.252739 65 8 0 3.031313 2.041017 2.083337 66 6 0 3.659923 -1.197596 3.373411 67 1 0 3.097476 -1.521729 4.251245 68 1 0 3.328349 -1.745748 2.492372 69 1 0 4.727333 -1.356433 3.535183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969379 0.0471437 0.0461302 Leave Link 202 at Tue Feb 4 19:48:38 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.0915434952 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:48:38 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:48:39 2014, MaxMem= 1048576000 cpu: 11.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:48:39 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" B after Tr= 0.000015 0.000009 0.000105 Rot= 1.000000 -0.000006 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 Tue Feb 4 19:48:40 2014, MaxMem= 1048576000 cpu: 7.8 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431883836 DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431883836 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=7.68D-05 OVMax= 1.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 E= -2172.16431942055 Delta-E= -0.000000582193 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16431942055 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=3.68D-05 DE=-5.82D-07 OVMax= 4.34D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.06D+00 E= -2172.16431941486 Delta-E= 0.000000005691 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16431942055 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.677D+00 0.373D+00 Coeff: -0.500D-01 0.677D+00 0.373D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.89D-05 DE= 5.69D-09 OVMax= 3.85D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.62D-08 CP: 1.00D+00 1.08D+00 3.98D-01 E= -2172.16431943042 Delta-E= -0.000000015565 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16431943042 IErMin= 4 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.223D+00 0.194D+00 0.602D+00 Coeff: -0.186D-01 0.223D+00 0.194D+00 0.602D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=5.76D-06 DE=-1.56D-08 OVMax= 9.11D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.08D+00 4.48D-01 7.07D-01 E= -2172.16431943074 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16431943074 IErMin= 5 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 7.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.707D-01 0.852D-01 0.389D+00 0.462D+00 Coeff: -0.660D-02 0.707D-01 0.852D-01 0.389D+00 0.462D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.42D-06 DE=-3.20D-10 OVMax= 2.41D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.75D-09 CP: 1.00D+00 1.08D+00 4.58D-01 7.87D-01 6.06D-01 E= -2172.16431943100 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16431943100 IErMin= 6 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04-0.396D-02 0.680D-02 0.746D-01 0.173D+00 0.749D+00 Coeff: -0.470D-04-0.396D-02 0.680D-02 0.746D-01 0.173D+00 0.749D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=2.51D-07 DE=-2.52D-10 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -2172.16431943 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0087 KE= 2.153508900930D+03 PE=-1.553175295190D+04 EE= 5.983988188044D+03 Leave Link 502 at Tue Feb 4 19:49:57 2014, MaxMem= 1048576000 cpu: 609.7 (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 Tue Feb 4 19:49:57 2014, MaxMem= 1048576000 cpu: 3.2 (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 Tue Feb 4 19:49:57 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 Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 305.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11158966D+00-5.02268921D-01 1.29596785D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012207 -0.000000720 0.000003315 2 6 -0.000004103 0.000000957 0.000006050 3 6 0.000002383 -0.000011476 -0.000001652 4 6 0.000003336 0.000005330 0.000008762 5 6 0.000000431 -0.000004124 -0.000002218 6 1 -0.000000566 -0.000003474 0.000000989 7 1 0.000000256 -0.000006312 -0.000001370 8 1 0.000000749 -0.000002836 0.000002164 9 1 0.000000721 -0.000003970 0.000000364 10 8 0.000008365 -0.000001196 -0.000001568 11 8 0.000003498 -0.000005102 0.000001445 12 8 0.000001924 0.000000801 -0.000001208 13 1 0.000000641 -0.000001959 -0.000002519 14 8 0.000002011 -0.000012686 -0.000000962 15 1 0.000000567 -0.000005531 0.000001982 16 6 0.000005398 0.000002704 -0.000002046 17 8 -0.000002834 -0.000005402 0.000005114 18 8 -0.000002156 0.000000774 0.000002568 19 6 0.000002212 0.000008884 0.000008408 20 1 -0.000003002 0.000001880 0.000002097 21 1 -0.000000755 0.000001733 0.000004592 22 1 -0.000001485 -0.000000806 0.000003067 23 6 -0.000000261 -0.000002166 0.000005391 24 6 0.000006733 0.000002172 0.000002169 25 6 -0.000011467 -0.000003642 0.000005583 26 6 0.000000351 -0.000001600 -0.000003151 27 6 -0.000000068 0.000003876 -0.000004044 28 1 -0.000001428 0.000003847 0.000002194 29 1 0.000002175 0.000003335 -0.000005210 30 1 -0.000000765 0.000001653 -0.000000516 31 1 0.000000222 0.000004086 0.000001153 32 1 -0.000000339 -0.000000271 -0.000003268 33 8 -0.000007767 0.000004633 -0.000002377 34 8 0.000000416 -0.000002726 -0.000004735 35 8 0.000008547 0.000005325 -0.000005636 36 1 -0.000000427 0.000005286 -0.000002483 37 8 -0.000000873 0.000004777 -0.000001836 38 1 -0.000000595 -0.000000311 -0.000002370 39 6 -0.000000568 0.000005034 -0.000003928 40 8 -0.000003698 0.000000217 0.000006433 41 8 0.000000296 0.000002366 0.000006208 42 6 0.000003153 -0.000002371 0.000006125 43 1 -0.000001859 0.000004373 0.000001002 44 1 -0.000000643 0.000001140 0.000005687 45 1 -0.000001042 0.000001694 0.000004829 46 6 -0.000000043 0.000007697 0.000001067 47 6 -0.000003257 -0.000001241 -0.000002300 48 6 -0.000000620 0.000001834 -0.000001249 49 6 0.000002567 -0.000014015 -0.000001983 50 6 -0.000006053 0.000005678 -0.000000952 51 1 0.000002834 0.000000084 0.000000068 52 1 -0.000002963 0.000003889 -0.000004222 53 1 -0.000002497 0.000004020 -0.000001040 54 1 0.000002033 -0.000003376 0.000000779 55 1 0.000000459 0.000001221 -0.000004234 56 8 0.000007518 -0.000001518 -0.000004307 57 8 0.000000690 0.000002059 -0.000000499 58 1 0.000000605 -0.000000834 -0.000002421 59 8 -0.000001761 0.000006789 -0.000000850 60 1 -0.000001980 0.000002023 0.000002306 61 8 -0.000000397 0.000012435 -0.000004084 62 1 0.000001440 0.000003436 -0.000006795 63 6 0.000003847 -0.000008922 -0.000012999 64 8 -0.000002761 -0.000000188 0.000010603 65 8 -0.000001767 -0.000000806 0.000002091 66 6 0.000001841 -0.000007019 -0.000005390 67 1 0.000002175 -0.000005097 -0.000003941 68 1 0.000001341 -0.000002226 -0.000001275 69 1 0.000001278 -0.000004120 -0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014015 RMS 0.000004196 Leave Link 716 at Tue Feb 4 19:50:36 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 0.000011450 RMS 0.000002251 Search for a local minimum. Step number 6 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22511D-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 5 6 DE= -3.00D-08 DEPred=-3.25D-08 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00347 0.00475 0.00527 0.00566 Eigenvalues --- 0.00592 0.00652 0.00740 0.00823 0.00880 Eigenvalues --- 0.00976 0.01082 0.01134 0.01162 0.01175 Eigenvalues --- 0.01233 0.01274 0.01291 0.01332 0.01360 Eigenvalues --- 0.01388 0.01407 0.01446 0.01473 0.01492 Eigenvalues --- 0.01548 0.01710 0.01791 0.01963 0.02352 Eigenvalues --- 0.02419 0.02805 0.02936 0.03107 0.03415 Eigenvalues --- 0.03510 0.03911 0.04297 0.04427 0.04491 Eigenvalues --- 0.04530 0.04601 0.04678 0.04765 0.04850 Eigenvalues --- 0.04940 0.04990 0.05018 0.05199 0.05298 Eigenvalues --- 0.05630 0.05691 0.05885 0.06057 0.06090 Eigenvalues --- 0.06170 0.06290 0.06504 0.06580 0.06778 Eigenvalues --- 0.06795 0.06927 0.06958 0.07141 0.07170 Eigenvalues --- 0.07508 0.07708 0.08076 0.08214 0.08841 Eigenvalues --- 0.09222 0.09317 0.09954 0.10014 0.10056 Eigenvalues --- 0.10488 0.10617 0.10725 0.10727 0.11216 Eigenvalues --- 0.11530 0.11935 0.12814 0.13954 0.14128 Eigenvalues --- 0.15550 0.15909 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16056 0.16116 0.16202 0.16780 0.16967 Eigenvalues --- 0.17039 0.17914 0.18082 0.18912 0.19035 Eigenvalues --- 0.19640 0.19724 0.19944 0.20525 0.20558 Eigenvalues --- 0.22609 0.23460 0.23948 0.24733 0.24987 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25200 0.25496 0.26116 0.26503 Eigenvalues --- 0.26750 0.27709 0.27749 0.28096 0.28218 Eigenvalues --- 0.28427 0.28567 0.28945 0.30024 0.31386 Eigenvalues --- 0.31528 0.33277 0.33481 0.33667 0.33768 Eigenvalues --- 0.33915 0.34102 0.34185 0.34224 0.34253 Eigenvalues --- 0.34360 0.34365 0.34392 0.34445 0.34578 Eigenvalues --- 0.34611 0.34649 0.34663 0.34667 0.34780 Eigenvalues --- 0.34913 0.35016 0.35124 0.35579 0.35835 Eigenvalues --- 0.36499 0.37658 0.38129 0.38373 0.39059 Eigenvalues --- 0.39506 0.39697 0.40023 0.40312 0.40715 Eigenvalues --- 0.41053 0.41391 0.41548 0.41819 0.42041 Eigenvalues --- 0.42587 0.43749 0.44466 0.46404 0.47450 Eigenvalues --- 0.48548 0.51823 0.52036 0.52514 0.52751 Eigenvalues --- 0.52832 0.53079 0.53318 0.54633 0.55662 Eigenvalues --- 0.55846 0.57354 0.59648 0.97814 0.98839 Eigenvalues --- 1.00226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -6.18D-08 SmlDif= 1.00D-05 RMS Error= 0.5397672855D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.72870 0.09502 0.08583 0.03119 0.05926 Iteration 1 RMS(Cart)= 0.00015005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.81D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00000 0.00000 0.00000 0.00000 2.53607 R2 2.59016 0.00001 0.00000 0.00001 0.00002 2.59018 R3 2.85144 0.00000 0.00000 -0.00001 -0.00001 2.85143 R4 2.89396 0.00000 0.00000 0.00001 0.00001 2.89396 R5 2.06919 0.00000 0.00000 -0.00001 -0.00001 2.06918 R6 2.72237 0.00000 0.00000 0.00000 0.00000 2.72237 R7 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R8 2.91258 0.00000 0.00000 0.00000 0.00000 2.91259 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68929 0.00000 0.00000 -0.00001 -0.00001 2.68928 R11 2.83662 0.00000 0.00000 0.00001 0.00001 2.83663 R12 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 R13 2.70360 -0.00001 0.00000 -0.00002 -0.00002 2.70358 R14 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.71022 0.00000 0.00000 0.00001 0.00001 2.71024 R16 1.83881 0.00000 0.00000 0.00000 0.00000 1.83881 R17 1.83579 0.00000 0.00000 0.00000 0.00000 1.83579 R18 2.54396 0.00000 0.00000 -0.00001 -0.00001 2.54396 R19 2.28517 0.00000 0.00000 0.00000 0.00000 2.28517 R20 2.72380 0.00000 0.00000 0.00001 0.00002 2.72381 R21 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R24 2.89385 0.00000 0.00000 0.00000 0.00000 2.89385 R25 2.08257 0.00000 0.00000 0.00000 0.00000 2.08256 R26 2.70761 0.00000 0.00000 -0.00001 -0.00001 2.70760 R27 2.91218 0.00000 0.00000 0.00001 0.00001 2.91220 R28 2.90032 0.00000 0.00000 0.00000 0.00000 2.90032 R29 2.07168 0.00000 0.00000 0.00000 0.00000 2.07167 R30 2.67450 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D77 -3.05742 0.00000 -0.00001 -0.00001 -0.00002 -3.05744 D78 1.08835 0.00000 0.00000 0.00003 0.00003 1.08838 D79 3.09620 0.00000 -0.00001 0.00000 0.00000 3.09620 D80 1.05729 0.00000 -0.00001 -0.00002 -0.00004 1.05726 D81 -1.08013 0.00000 -0.00001 0.00002 0.00001 -1.08012 D82 0.41481 0.00000 -0.00002 -0.00001 -0.00003 0.41478 D83 -1.70639 0.00000 -0.00002 0.00000 -0.00003 -1.70642 D84 2.62244 0.00000 -0.00003 -0.00002 -0.00004 2.62240 D85 1.57029 0.00000 0.00000 -0.00002 -0.00002 1.57027 D86 -2.65822 0.00000 0.00000 -0.00002 -0.00003 -2.65824 D87 -0.63773 0.00000 0.00000 -0.00002 -0.00002 -0.63775 D88 0.50064 0.00000 0.00002 -0.00002 0.00000 0.50063 D89 2.54995 0.00000 0.00002 0.00000 0.00002 2.54997 D90 -1.69545 0.00000 0.00003 -0.00001 0.00003 -1.69542 D91 2.55269 0.00000 0.00002 0.00000 0.00002 2.55271 D92 -1.68119 0.00000 0.00003 0.00001 0.00004 -1.68114 D93 0.35660 0.00000 0.00004 0.00001 0.00005 0.35665 D94 -1.63699 0.00000 0.00002 0.00000 0.00002 -1.63698 D95 0.41232 0.00000 0.00003 0.00001 0.00004 0.41236 D96 2.45010 0.00000 0.00004 0.00001 0.00005 2.45015 D97 1.48187 0.00000 0.00000 -0.00001 -0.00001 1.48186 D98 -2.66786 0.00000 0.00000 0.00000 0.00000 -2.66786 D99 -0.62323 0.00000 0.00000 0.00002 0.00003 -0.62320 D100 -1.57540 0.00000 -0.00001 0.00003 0.00002 -1.57539 D101 0.48105 0.00000 -0.00002 0.00002 0.00001 0.48106 D102 2.61502 0.00000 -0.00001 0.00002 0.00002 2.61504 D103 2.69687 0.00000 -0.00002 0.00002 0.00000 2.69686 D104 -1.52986 0.00000 -0.00002 0.00001 -0.00001 -1.52988 D105 0.60411 0.00000 -0.00002 0.00001 -0.00001 0.60410 D106 0.62931 0.00000 -0.00003 0.00002 -0.00001 0.62930 D107 2.68576 0.00000 -0.00003 0.00001 -0.00002 2.68574 D108 -1.46345 0.00000 -0.00002 0.00001 -0.00001 -1.46346 D109 1.60667 0.00000 0.00004 0.00000 0.00004 1.60671 D110 -0.58682 0.00000 0.00006 0.00002 0.00008 -0.58675 D111 -2.66534 0.00000 0.00005 0.00000 0.00006 -2.66528 D112 2.42906 0.00000 0.00002 -0.00006 -0.00004 2.42902 D113 -1.76715 0.00000 0.00001 -0.00006 -0.00005 -1.76720 D114 0.36462 0.00000 0.00001 -0.00007 -0.00006 0.36456 D115 0.04743 0.00000 0.00001 0.00011 0.00012 0.04755 D116 -3.04295 0.00000 -0.00001 0.00004 0.00003 -3.04292 D117 0.69902 0.00000 0.00000 0.00009 0.00009 0.69911 D118 2.75657 0.00000 -0.00001 0.00007 0.00007 2.75664 D119 -1.45516 0.00000 -0.00001 0.00007 0.00006 -1.45510 D120 -2.88976 0.00000 -0.00004 0.00001 -0.00003 -2.88979 D121 1.29703 0.00000 -0.00004 0.00002 -0.00002 1.29701 D122 -0.82221 0.00000 -0.00003 0.00002 -0.00001 -0.82222 D123 1.30996 0.00000 -0.00003 0.00001 -0.00002 1.30994 D124 -0.78644 0.00000 -0.00003 0.00002 -0.00001 -0.78645 D125 -2.90567 0.00000 -0.00003 0.00001 -0.00001 -2.90569 D126 -0.89767 0.00000 -0.00003 0.00002 -0.00001 -0.89769 D127 -2.99407 0.00000 -0.00004 0.00003 0.00000 -2.99407 D128 1.16988 0.00000 -0.00003 0.00003 0.00000 1.16988 D129 1.23753 0.00000 0.00002 -0.00002 0.00000 1.23752 D130 -0.82665 0.00000 0.00002 -0.00003 -0.00002 -0.82667 D131 -2.87051 0.00000 0.00002 -0.00006 -0.00004 -2.87055 D132 1.83027 0.00000 0.00002 0.00007 0.00009 1.83036 D133 -1.32662 0.00000 0.00002 0.00001 0.00003 -1.32659 D134 -2.42644 0.00000 0.00002 0.00008 0.00010 -2.42634 D135 0.69985 0.00000 0.00002 0.00002 0.00004 0.69990 D136 -0.33338 0.00000 0.00002 0.00009 0.00011 -0.33327 D137 2.79291 0.00000 0.00002 0.00003 0.00006 2.79297 D138 1.49662 0.00000 -0.00004 0.00001 -0.00003 1.49659 D139 -0.57696 0.00000 -0.00005 0.00001 -0.00004 -0.57699 D140 -2.70932 0.00000 -0.00006 0.00001 -0.00004 -2.70936 D141 -0.54693 0.00000 -0.00004 -0.00001 -0.00005 -0.54699 D142 -2.62051 0.00000 -0.00004 -0.00001 -0.00006 -2.62057 D143 1.53031 0.00000 -0.00005 -0.00001 -0.00006 1.53025 D144 -2.68873 0.00000 -0.00004 0.00002 -0.00003 -2.68875 D145 1.52088 0.00000 -0.00005 0.00002 -0.00003 1.52085 D146 -0.61148 0.00000 -0.00006 0.00002 -0.00004 -0.61152 D147 -0.51296 0.00000 0.00002 0.00001 0.00003 -0.51293 D148 -2.61694 0.00000 0.00002 0.00000 0.00002 -2.61693 D149 1.57248 0.00000 0.00003 -0.00002 0.00001 1.57249 D150 3.07836 0.00000 0.00002 0.00002 0.00004 3.07840 D151 -1.11144 0.00000 0.00003 0.00002 0.00005 -1.11139 D152 0.91508 0.00000 0.00002 0.00004 0.00006 0.91514 D153 0.90643 0.00000 0.00002 0.00001 0.00003 0.90646 D154 2.99260 0.00000 0.00001 0.00000 0.00001 2.99261 D155 -1.25873 0.00000 0.00001 0.00001 0.00002 -1.25872 D156 2.97665 0.00000 0.00003 0.00002 0.00005 2.97670 D157 -1.22037 0.00000 0.00001 0.00001 0.00002 -1.22034 D158 0.81148 0.00000 0.00001 0.00002 0.00003 0.81152 D159 -1.22524 0.00000 0.00003 0.00003 0.00006 -1.22518 D160 0.86093 0.00000 0.00001 0.00002 0.00003 0.86097 D161 2.89278 0.00000 0.00001 0.00003 0.00004 2.89282 D162 0.65853 0.00000 -0.00002 -0.00007 -0.00009 0.65844 D163 2.78533 0.00000 -0.00003 -0.00007 -0.00010 2.78523 D164 -1.44529 0.00000 -0.00003 -0.00007 -0.00010 -1.44539 D165 -2.29209 0.00000 0.00001 0.00000 0.00002 -2.29207 D166 -0.23718 0.00000 0.00001 -0.00001 0.00001 -0.23718 D167 1.86914 0.00000 0.00001 0.00001 0.00002 1.86916 D168 1.92587 0.00000 0.00003 0.00000 0.00003 1.92589 D169 -2.30241 0.00000 0.00003 -0.00001 0.00002 -2.30240 D170 -0.19609 0.00000 0.00002 0.00000 0.00003 -0.19606 D171 -0.14078 0.00000 0.00002 0.00002 0.00004 -0.14074 D172 1.91413 0.00000 0.00002 0.00001 0.00003 1.91416 D173 -2.26274 0.00000 0.00002 0.00003 0.00004 -2.26269 D174 1.91699 0.00000 0.00001 -0.00004 -0.00003 1.91695 D175 -0.26215 0.00000 0.00001 -0.00005 -0.00004 -0.26219 D176 -2.34253 0.00000 0.00000 -0.00002 -0.00001 -2.34255 D177 -0.22958 0.00000 0.00000 -0.00005 -0.00006 -0.22964 D178 2.92757 0.00000 0.00000 0.00000 0.00000 2.92757 D179 -2.79109 0.00000 -0.00002 -0.00002 -0.00003 -2.79112 D180 -0.71756 0.00000 -0.00002 -0.00002 -0.00004 -0.71760 D181 1.42535 0.00000 -0.00002 -0.00002 -0.00003 1.42531 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-5.502099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.342 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3707 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R5 R(2,9) 1.095 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4406 -DE/DX = 0.0 ! ! R7 R(2,11) 1.396 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5413 -DE/DX = 0.0 ! ! R9 R(3,6) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4231 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5011 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1001 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4307 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0835 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4342 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9731 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9715 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3462 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2093 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4414 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0897 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0933 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5314 -DE/DX = 0.0 ! ! R25 R(23,28) 1.102 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4328 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5411 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5348 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0963 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4153 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4344 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5531 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0975 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4224 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5546 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4073 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0879 -DE/DX = 0.0 ! ! R39 R(34,50) 1.437 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9781 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9778 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3364 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2146 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4406 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0938 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0908 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5385 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0929 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4306 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5344 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5448 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0955 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4182 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4118 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5335 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4191 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5702 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0936 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4296 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0864 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9703 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9734 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9762 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3405 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2125 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4391 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0918 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0893 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0912 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.341 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.4437 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.1672 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.8164 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.1334 -DE/DX = 0.0 ! ! A6 A(3,2,11) 106.9443 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.5738 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.8921 -DE/DX = 0.0 ! ! A9 A(10,2,11) 109.4497 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9206 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.8236 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.8038 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.1597 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0944 -DE/DX = 0.0 ! ! A15 A(6,3,12) 105.9688 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6431 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.707 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.2473 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.4854 -DE/DX = 0.0 ! ! A20 A(5,4,14) 107.9973 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.7509 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.8726 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.5895 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.5362 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.0434 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.5018 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.8891 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.7613 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.4745 -DE/DX = 0.0 ! ! A30 A(1,16,18) 121.0627 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.4623 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.8153 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.2553 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.1884 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.5282 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.1487 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.2653 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3832 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.98 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.0289 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.8033 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5845 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.4208 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.9758 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.0927 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.0611 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.0233 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0424 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.2532 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.8634 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.9374 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0735 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.3305 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.8433 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.3226 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.2536 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2277 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.0883 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.3948 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.6732 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.5013 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.6213 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.1238 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.2344 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4701 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.7132 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.5947 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.6015 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.7661 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.7046 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.4634 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.7204 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.5352 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.6616 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.7373 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.5985 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.4446 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.7408 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.5674 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.1489 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.585 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.1955 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.9227 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.4996 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.7263 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.7071 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.7739 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.9623 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.5482 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5301 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8321 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.5245 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.9376 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.581 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.3656 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.9941 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.8059 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.3159 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.5041 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8226 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.4341 -DE/DX = 0.0 ! ! A102 A(48,49,53) 106.909 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.6317 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9577 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0575 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.6497 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8272 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.6941 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.5663 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8551 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.2939 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.5241 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.5878 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.1286 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.2537 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.5439 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.6256 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.29 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.0787 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.0633 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.5791 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.1473 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.7476 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.1267 -DE/DX = 0.0 ! ! A125 A(67,66,69) 109.9688 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.145 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.9965 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.4779 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 178.3234 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -2.151 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -18.6177 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 163.8818 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 136.4782 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -43.7854 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -45.9408 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 133.7956 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 55.3517 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -64.7647 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.1028 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -63.5378 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 176.3458 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.2133 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.1586 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 58.0422 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -58.0903 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 49.4468 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -72.0533 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.1689 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 153.5316 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -83.7087 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 35.4345 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 45.3813 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.443 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -74.0103 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.6686 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -76.2697 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 45.2771 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -77.5997 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 41.462 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 163.0087 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -63.4871 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 58.4238 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 178.6255 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.8104 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 164.6683 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -133.7705 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 46.7083 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 105.558 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -73.9632 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -74.7961 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 164.8361 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 44.9587 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 114.1477 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -127.6358 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -7.644 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.1516 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 161.1103 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 89.6628 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -151.0901 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -32.6148 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 172.3184 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 56.3063 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -65.9653 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 52.165 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -63.8471 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 173.8813 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -69.0819 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 174.906 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.6344 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 36.7752 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -82.4205 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 159.0893 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 170.6308 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -12.3603 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -71.0368 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 105.972 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 48.1807 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -134.8105 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 63.1512 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -53.6697 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -176.1348 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -58.3563 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -175.1772 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 62.3577 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 177.3994 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 60.5785 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -61.8866 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 23.7667 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -97.7692 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 150.2549 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 89.9709 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -152.3046 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -36.539 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 28.6845 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 146.1013 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -97.142 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 146.2584 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -96.3249 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 20.4318 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -93.7928 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 23.6239 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 140.3806 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 84.9051 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -152.8574 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -35.7082 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -90.264 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 27.5622 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 149.8297 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 154.5191 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -87.6547 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 34.6128 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 36.0568 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 153.883 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -83.8495 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 92.0554 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -33.6225 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -152.7125 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 139.1752 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -101.2503 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.8911 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 2.7173 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -174.3484 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.0507 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 157.9399 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.3747 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -165.5711 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 74.3143 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -47.1091 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 75.0552 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -45.0595 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -166.4828 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -51.4328 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -171.5475 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 67.0292 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.905 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.3637 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.4681 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.8668 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.0096 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.0249 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 40.0986 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.1014 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 160.0221 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.7501 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.0572 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.2325 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.3371 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.1444 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.6803 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.0528 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 87.1399 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.0354 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -29.3906 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.9397 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 90.0965 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 176.3768 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -63.6808 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 52.43 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 51.9348 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.4635 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.1201 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.5494 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.9218 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.4946 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -70.2009 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 49.3278 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 165.7442 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.7309 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.5878 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -82.8089 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -131.327 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -13.5895 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 107.0939 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 110.344 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -131.9186 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -11.2351 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -8.0661 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 109.6713 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -129.6452 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 109.8352 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -15.02 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -134.2171 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.1538 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.7374 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -159.9176 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -41.113 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 81.6664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 21 0.001 Angstoms. Leave Link 103 at Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467632 -0.420531 0.041275 2 6 0 -3.220138 -0.107333 0.731521 3 6 0 -3.536528 -0.992405 1.940563 4 6 0 -4.944074 -0.642071 2.461715 5 6 0 -5.897644 -0.535994 1.307297 6 1 0 -2.789739 -0.807654 2.718318 7 1 0 -5.265470 -1.454946 3.129644 8 1 0 -6.964930 -0.544484 1.493608 9 1 0 -3.321684 0.956839 0.968543 10 8 0 -4.147983 -0.407237 -0.328918 11 8 0 -1.925051 -0.427790 0.320495 12 8 0 -3.418095 -2.369912 1.603373 13 1 0 -4.087570 -2.570536 0.926327 14 8 0 -4.944348 0.611136 3.151878 15 1 0 -4.528007 0.472253 4.018539 16 6 0 -6.434379 -0.352076 -1.115244 17 8 0 -6.209288 0.551644 -2.087304 18 8 0 -7.388512 -1.092550 -1.175572 19 6 0 -5.354227 1.693365 -1.880191 20 1 0 -4.320003 1.463849 -2.135472 21 1 0 -5.743003 2.466156 -2.545439 22 1 0 -5.400699 2.047184 -0.846808 23 6 0 -0.423206 0.840264 -1.085741 24 6 0 0.987506 -0.800637 0.009591 25 6 0 0.622616 -1.670077 -1.201395 26 6 0 -0.901354 -1.603760 -1.493191 27 6 0 -1.503013 -0.244538 -1.037886 28 1 0 -0.014867 0.868889 -2.108946 29 1 0 0.853756 -2.713892 -0.953164 30 1 0 -0.986511 -1.677589 -2.582521 31 1 0 -2.348497 0.029189 -1.665322 32 1 0 0.485069 -1.196715 0.899825 33 8 0 0.630013 0.558702 -0.156023 34 8 0 2.377528 -0.875762 0.355713 35 8 0 1.319941 -1.250979 -2.368137 36 1 0 2.192312 -1.692654 -2.343341 37 8 0 -1.601612 -2.690146 -0.936523 38 1 0 -1.907304 -2.422860 -0.047081 39 6 0 -1.021617 2.222859 -0.761387 40 8 0 -0.225534 3.278225 -0.565308 41 8 0 -2.224901 2.385663 -0.732451 42 6 0 1.209687 3.254071 -0.687119 43 1 0 1.528520 2.647136 -1.539367 44 1 0 1.490979 4.293730 -0.862869 45 1 0 1.666439 2.891019 0.234519 46 6 0 4.292814 0.444214 0.904626 47 6 0 6.148085 -0.846499 0.147278 48 6 0 5.640120 -0.450367 -1.256851 49 6 0 4.125927 -0.658242 -1.382398 50 6 0 3.327621 0.034838 -0.221372 51 1 0 4.853903 1.318592 0.565321 52 1 0 6.139660 -1.095794 -1.993278 53 1 0 3.822164 -0.216409 -2.335498 54 1 0 2.809864 0.916483 -0.588553 55 1 0 6.362097 -1.920035 0.190037 56 8 0 5.194929 -0.632624 1.175343 57 8 0 7.320533 -0.089444 0.360474 58 1 0 7.637212 -0.270076 1.259724 59 8 0 5.883791 0.918938 -1.538655 60 1 0 6.751967 1.126692 -1.150474 61 8 0 3.836387 -2.056962 -1.441205 62 1 0 3.401899 -2.270049 -0.593355 63 6 0 3.516275 0.930991 2.135285 64 8 0 3.365893 0.205964 3.252739 65 8 0 3.031313 2.041017 2.083337 66 6 0 3.659923 -1.197596 3.373411 67 1 0 3.097476 -1.521729 4.251245 68 1 0 3.328349 -1.745748 2.492372 69 1 0 4.727333 -1.356433 3.535183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969379 0.0471437 0.0461302 Leave Link 202 at Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 0.0 (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 -- -19.20571 -19.20144 -19.19976 -19.19332 -19.19047 Alpha occ. eigenvalues -- -19.19012 -19.18813 -19.18532 -19.18476 -19.18176 Alpha occ. eigenvalues -- -19.17394 -19.16534 -19.16515 -19.15441 -19.14570 Alpha occ. eigenvalues -- -19.14051 -19.14008 -19.13556 -10.33205 -10.32970 Alpha occ. eigenvalues -- -10.32283 -10.31428 -10.30881 -10.30789 -10.27435 Alpha occ. eigenvalues -- -10.27375 -10.26936 -10.26904 -10.26472 -10.26206 Alpha occ. eigenvalues -- -10.26154 -10.26013 -10.25723 -10.24882 -10.24704 Alpha occ. eigenvalues -- -10.24642 -10.24522 -10.23883 -10.20464 -1.11851 Alpha occ. eigenvalues -- -1.11306 -1.11081 -1.10053 -1.09728 -1.09473 Alpha occ. eigenvalues -- -1.06257 -1.05423 -1.04630 -1.04430 -1.03423 Alpha occ. eigenvalues -- -1.03319 -1.03086 -1.02786 -1.02618 -1.02369 Alpha occ. eigenvalues -- -1.01743 -1.01297 -0.81942 -0.81296 -0.81114 Alpha occ. eigenvalues -- -0.78514 -0.77353 -0.77019 -0.73818 -0.73557 Alpha occ. eigenvalues -- -0.72551 -0.69848 -0.69372 -0.69022 -0.67706 Alpha occ. eigenvalues -- -0.66039 -0.64473 -0.60795 -0.60159 -0.59684 Alpha occ. eigenvalues -- -0.58464 -0.57755 -0.57193 -0.57142 -0.56280 Alpha occ. eigenvalues -- -0.55572 -0.55150 -0.54424 -0.54076 -0.53682 Alpha occ. eigenvalues -- -0.53067 -0.52672 -0.52269 -0.51754 -0.51237 Alpha occ. eigenvalues -- -0.50418 -0.49627 -0.49177 -0.48729 -0.48531 Alpha occ. eigenvalues -- -0.48151 -0.48051 -0.47643 -0.47306 -0.46824 Alpha occ. eigenvalues -- -0.46600 -0.46310 -0.45551 -0.45016 -0.44772 Alpha occ. eigenvalues -- -0.44036 -0.43463 -0.42881 -0.42592 -0.42331 Alpha occ. eigenvalues -- -0.42244 -0.42015 -0.41364 -0.41099 -0.40470 Alpha occ. eigenvalues -- -0.40078 -0.39811 -0.39436 -0.38614 -0.38128 Alpha occ. eigenvalues -- -0.38083 -0.37790 -0.37323 -0.36572 -0.36164 Alpha occ. eigenvalues -- -0.35546 -0.35381 -0.35183 -0.34675 -0.33699 Alpha occ. eigenvalues -- -0.33336 -0.33135 -0.32909 -0.32234 -0.31603 Alpha occ. eigenvalues -- -0.30876 -0.30816 -0.30453 -0.29926 -0.29610 Alpha occ. eigenvalues -- -0.29414 -0.29114 -0.28757 -0.28691 -0.27833 Alpha occ. eigenvalues -- -0.27593 -0.27415 -0.27126 -0.25379 -0.25252 Alpha virt. eigenvalues -- -0.03969 -0.01179 -0.00546 0.03557 0.03737 Alpha virt. eigenvalues -- 0.04395 0.06201 0.06387 0.07129 0.07940 Alpha virt. eigenvalues -- 0.08796 0.08890 0.09452 0.09958 0.10624 Alpha virt. eigenvalues -- 0.10640 0.11477 0.11520 0.11701 0.11985 Alpha virt. eigenvalues -- 0.12206 0.12630 0.12986 0.13321 0.13700 Alpha virt. eigenvalues -- 0.13915 0.14101 0.14854 0.15030 0.15334 Alpha virt. eigenvalues -- 0.15758 0.15899 0.16233 0.16316 0.16499 Alpha virt. eigenvalues -- 0.16735 0.17583 0.17693 0.17987 0.18233 Alpha virt. eigenvalues -- 0.18514 0.18769 0.19223 0.19591 0.20108 Alpha virt. eigenvalues -- 0.20266 0.20345 0.20400 0.20951 0.22306 Alpha virt. eigenvalues -- 0.22702 0.23130 0.23626 0.24236 0.24780 Alpha virt. eigenvalues -- 0.25124 0.25290 0.26167 0.26984 0.27663 Alpha virt. eigenvalues -- 0.28561 0.29113 0.30326 0.31794 0.32121 Alpha virt. eigenvalues -- 0.32754 0.33302 0.35388 0.35903 0.36672 Alpha virt. eigenvalues -- 0.37117 0.38931 0.39344 0.41321 0.41826 Alpha virt. eigenvalues -- 0.45606 0.48031 0.48502 0.48866 0.49224 Alpha virt. eigenvalues -- 0.49495 0.50670 0.50858 0.51432 0.52338 Alpha virt. eigenvalues -- 0.52418 0.53088 0.53554 0.54021 0.54477 Alpha virt. eigenvalues -- 0.54605 0.55792 0.56193 0.56420 0.57177 Alpha virt. eigenvalues -- 0.57437 0.57779 0.58113 0.58218 0.58561 Alpha virt. eigenvalues -- 0.58978 0.59517 0.59917 0.60162 0.60388 Alpha virt. eigenvalues -- 0.60971 0.61439 0.61862 0.62278 0.62757 Alpha virt. eigenvalues -- 0.63252 0.63759 0.64525 0.65259 0.65463 Alpha virt. eigenvalues -- 0.66503 0.67122 0.67428 0.67645 0.68453 Alpha virt. eigenvalues -- 0.69406 0.69776 0.69910 0.70640 0.71356 Alpha virt. eigenvalues -- 0.71896 0.73084 0.73522 0.73745 0.74948 Alpha virt. eigenvalues -- 0.76281 0.76731 0.77012 0.77884 0.78369 Alpha virt. eigenvalues -- 0.78946 0.79234 0.79704 0.79903 0.81093 Alpha virt. eigenvalues -- 0.81300 0.81685 0.82437 0.82679 0.83391 Alpha virt. eigenvalues -- 0.83983 0.84139 0.84713 0.85038 0.85087 Alpha virt. eigenvalues -- 0.85520 0.85545 0.86257 0.87067 0.87352 Alpha virt. eigenvalues -- 0.87524 0.87590 0.87912 0.88440 0.88687 Alpha virt. eigenvalues -- 0.89210 0.89549 0.89849 0.90264 0.91551 Alpha virt. eigenvalues -- 0.91697 0.92808 0.93384 0.93407 0.94147 Alpha virt. eigenvalues -- 0.94255 0.95343 0.95496 0.95956 0.96980 Alpha virt. eigenvalues -- 0.97310 0.97623 0.98979 0.99415 0.99760 Alpha virt. eigenvalues -- 1.00433 1.01123 1.02117 1.02336 1.03109 Alpha virt. eigenvalues -- 1.03893 1.04173 1.04804 1.04942 1.06246 Alpha virt. eigenvalues -- 1.06880 1.07279 1.07604 1.08723 1.09334 Alpha virt. eigenvalues -- 1.09424 1.10155 1.10317 1.11215 1.11905 Alpha virt. eigenvalues -- 1.12164 1.12681 1.13306 1.13600 1.14795 Alpha virt. eigenvalues -- 1.14871 1.16111 1.16157 1.18024 1.18442 Alpha virt. eigenvalues -- 1.18730 1.19950 1.20406 1.21179 1.22487 Alpha virt. eigenvalues -- 1.23785 1.24738 1.24899 1.25409 1.26193 Alpha virt. eigenvalues -- 1.26358 1.27165 1.28895 1.29142 1.30550 Alpha virt. eigenvalues -- 1.31280 1.31940 1.33207 1.33423 1.34270 Alpha virt. eigenvalues -- 1.34701 1.35852 1.36111 1.37092 1.37434 Alpha virt. eigenvalues -- 1.38597 1.39851 1.40346 1.40740 1.41583 Alpha virt. eigenvalues -- 1.42876 1.43747 1.44054 1.44882 1.46006 Alpha virt. eigenvalues -- 1.46554 1.47383 1.47772 1.48673 1.49577 Alpha virt. eigenvalues -- 1.50425 1.51583 1.52406 1.53190 1.53741 Alpha virt. eigenvalues -- 1.54055 1.54584 1.55167 1.56217 1.56433 Alpha virt. eigenvalues -- 1.58176 1.59409 1.60858 1.61230 1.61882 Alpha virt. eigenvalues -- 1.62122 1.63797 1.63957 1.64793 1.65251 Alpha virt. eigenvalues -- 1.65647 1.65909 1.67107 1.67897 1.68346 Alpha virt. eigenvalues -- 1.69639 1.70219 1.70771 1.70982 1.72224 Alpha virt. eigenvalues -- 1.72575 1.72800 1.73633 1.74357 1.74506 Alpha virt. eigenvalues -- 1.74901 1.75935 1.76349 1.76383 1.76745 Alpha virt. eigenvalues -- 1.77111 1.78053 1.78456 1.79277 1.79893 Alpha virt. eigenvalues -- 1.80303 1.80980 1.81399 1.81906 1.82749 Alpha virt. eigenvalues -- 1.83023 1.84042 1.84316 1.85402 1.85753 Alpha virt. eigenvalues -- 1.86236 1.87026 1.87948 1.88538 1.89054 Alpha virt. eigenvalues -- 1.89514 1.89997 1.90690 1.91076 1.91339 Alpha virt. eigenvalues -- 1.92433 1.92541 1.93072 1.94151 1.94877 Alpha virt. eigenvalues -- 1.95671 1.96214 1.96818 1.97424 1.97900 Alpha virt. eigenvalues -- 1.98497 1.99058 1.99653 1.99987 2.00736 Alpha virt. eigenvalues -- 2.00891 2.01795 2.02060 2.02357 2.03496 Alpha virt. eigenvalues -- 2.04183 2.04565 2.05494 2.06798 2.07928 Alpha virt. eigenvalues -- 2.08227 2.08380 2.09039 2.09671 2.11028 Alpha virt. eigenvalues -- 2.11340 2.11565 2.12746 2.13336 2.13492 Alpha virt. eigenvalues -- 2.14181 2.14931 2.16196 2.16785 2.17577 Alpha virt. eigenvalues -- 2.18483 2.19399 2.19615 2.20592 2.21216 Alpha virt. eigenvalues -- 2.21423 2.22712 2.23033 2.24399 2.24681 Alpha virt. eigenvalues -- 2.25293 2.26214 2.27471 2.27865 2.28340 Alpha virt. eigenvalues -- 2.28687 2.29797 2.30209 2.30869 2.31676 Alpha virt. eigenvalues -- 2.32118 2.33307 2.35925 2.36974 2.37165 Alpha virt. eigenvalues -- 2.38156 2.38568 2.38869 2.39855 2.41017 Alpha virt. eigenvalues -- 2.43056 2.44510 2.45672 2.46006 2.46783 Alpha virt. eigenvalues -- 2.48027 2.48675 2.50587 2.51723 2.52322 Alpha virt. eigenvalues -- 2.52336 2.53264 2.54629 2.54761 2.55442 Alpha virt. eigenvalues -- 2.55818 2.56963 2.57059 2.57691 2.58596 Alpha virt. eigenvalues -- 2.59953 2.60868 2.62118 2.62602 2.63070 Alpha virt. eigenvalues -- 2.64100 2.64419 2.65022 2.65527 2.66434 Alpha virt. eigenvalues -- 2.67519 2.67632 2.68304 2.68986 2.70664 Alpha virt. eigenvalues -- 2.72184 2.72557 2.74602 2.77359 2.77644 Alpha virt. eigenvalues -- 2.78833 2.80155 2.80854 2.82721 2.83312 Alpha virt. eigenvalues -- 2.85310 2.86372 2.87281 2.88796 2.90057 Alpha virt. eigenvalues -- 2.90490 2.90968 2.93621 2.95259 2.96338 Alpha virt. eigenvalues -- 2.97344 2.98151 2.99170 3.00499 3.01800 Alpha virt. eigenvalues -- 3.03118 3.07536 3.08191 3.09211 3.09903 Alpha virt. eigenvalues -- 3.10803 3.13094 3.16239 3.19351 3.20093 Alpha virt. eigenvalues -- 3.25109 3.70846 3.74622 3.83118 3.86542 Alpha virt. eigenvalues -- 3.88645 3.93011 3.94019 3.96588 4.00454 Alpha virt. eigenvalues -- 4.01156 4.02702 4.04840 4.12748 4.16764 Alpha virt. eigenvalues -- 4.19269 4.22359 4.25921 4.27992 4.29560 Alpha virt. eigenvalues -- 4.30173 4.30761 4.33122 4.35178 4.35701 Alpha virt. eigenvalues -- 4.39110 4.39567 4.44857 4.48064 4.51978 Alpha virt. eigenvalues -- 4.54045 4.58379 4.60135 4.61023 4.66471 Alpha virt. eigenvalues -- 4.69143 4.70336 4.73160 4.91949 4.94739 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.284123 2 C 0.391601 3 C 0.052155 4 C 0.062738 5 C -0.186194 6 H 0.155608 7 H 0.151325 8 H 0.177134 9 H 0.182500 10 O -0.542211 11 O -0.548221 12 O -0.623490 13 H 0.415016 14 O -0.611803 15 H 0.395063 16 C 0.557072 17 O -0.433968 18 O -0.435509 19 C -0.232990 20 H 0.189362 21 H 0.174473 22 H 0.171865 23 C 0.030837 24 C 0.397804 25 C 0.023073 26 C 0.141071 27 C 0.041220 28 H 0.183480 29 H 0.145631 30 H 0.161972 31 H 0.195996 32 H 0.153897 33 O -0.521698 34 O -0.560882 35 O -0.665210 36 H 0.438614 37 O -0.659366 38 H 0.422679 39 C 0.631140 40 O -0.432631 41 O -0.464798 42 C -0.245979 43 H 0.156606 44 H 0.174664 45 H 0.225393 46 C 0.006867 47 C 0.331390 48 C 0.072691 49 C 0.097617 50 C 0.107430 51 H 0.191552 52 H 0.151977 53 H 0.166545 54 H 0.192110 55 H 0.148421 56 O -0.517092 57 O -0.634464 58 H 0.409925 59 O -0.644938 60 H 0.425123 61 O -0.661315 62 H 0.423295 63 C 0.616991 64 O -0.440374 65 O -0.458395 66 C -0.211794 67 H 0.168513 68 H 0.175512 69 H 0.163244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284123 2 C 0.574102 3 C 0.207763 4 C 0.214063 5 C -0.009060 10 O -0.542211 11 O -0.548221 12 O -0.208474 14 O -0.216739 16 C 0.557072 17 O -0.433968 18 O -0.435509 19 C 0.302710 23 C 0.214317 24 C 0.551701 25 C 0.168704 26 C 0.303043 27 C 0.237216 33 O -0.521698 34 O -0.560882 35 O -0.226596 37 O -0.236686 39 C 0.631140 40 O -0.432631 41 O -0.464798 42 C 0.310684 46 C 0.198419 47 C 0.479811 48 C 0.224669 49 C 0.264162 50 C 0.299540 56 O -0.517092 57 O -0.224539 59 O -0.219815 61 O -0.238020 63 C 0.616991 64 O -0.440374 65 O -0.458395 66 C 0.295475 Electronic spatial extent (au): = 23475.1280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9089 Y= -1.2766 Z= 3.2940 Tot= 8.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -225.5605 YY= -234.8444 ZZ= -217.2458 XY= -16.4357 XZ= -10.2036 YZ= -19.1524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3231 YY= -8.9608 ZZ= 8.6378 XY= -16.4357 XZ= -10.2036 YZ= -19.1524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 618.3729 YYY= 56.9316 ZZZ= 35.0239 XYY= 54.4575 XXY= 28.5594 XXZ= 192.6620 XZZ= -2.7805 YZZ= 0.3410 YYZ= -19.5842 XYZ= 6.2002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23322.0025 YYYY= -3036.6568 ZZZZ= -3268.4387 XXXY= -756.2588 XXXZ= -482.6898 YYYX= -43.2740 YYYZ= 11.6796 ZZZX= -379.0569 ZZZY= -29.3178 XXYY= -4244.9893 XXZZ= -4231.1962 YYZZ= -1114.4248 XXYZ= -329.8701 YYXZ= -42.2702 ZZXY= -119.4955 N-N= 5.222091543495D+03 E-N=-1.553175296044D+04 KE= 2.153508900930D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP28\FOpt\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\04-Feb-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster3_bbb_AM1_BOMD_S0_MxPts 500_StpSz27500_Micro0 B3LYP_631g2_Opt_S0_NoSymm_input0481.dat, no prev ious checkpoint file, 04/02/2014\\0,1\C,-5.4676315449,-0.4205313363,0. 0412754437\C,-3.2201384709,-0.1073325201,0.7315212996\C,-3.5365281928, -0.9924053339,1.9405629442\C,-4.9440742031,-0.6420712773,2.4617151795\ C,-5.8976443162,-0.5359939745,1.3072971486\H,-2.7897386269,-0.80765417 83,2.7183179701\H,-5.2654700941,-1.4549456502,3.1296438667\H,-6.964929 6446,-0.5444843855,1.4936084543\H,-3.3216841425,0.95683926,0.968542699 8\O,-4.1479831344,-0.4072369248,-0.3289175212\O,-1.9250512178,-0.42778 98062,0.3204949847\O,-3.4180953881,-2.3699118157,1.6033734282\H,-4.087 5700076,-2.570536131,0.9263272086\O,-4.9443476732,0.6111357983,3.15187 7573\H,-4.5280074286,0.4722531957,4.0185393733\C,-6.4343794572,-0.3520 761284,-1.1152444719\O,-6.2092883994,0.5516440066,-2.0873037279\O,-7.3 885119438,-1.0925504784,-1.175571793\C,-5.3542273731,1.6933651871,-1.8 801905664\H,-4.320003072,1.4638489853,-2.1354724573\H,-5.743003186,2.4 661556687,-2.5454387224\H,-5.4006993631,2.0471844459,-0.8468075418\C,- 0.4232064556,0.8402635368,-1.0857414508\C,0.9875062425,-0.800636864,0. 0095912586\C,0.6226160458,-1.6700768411,-1.2013951562\C,-0.9013539523, -1.6037600595,-1.4931906554\C,-1.5030131089,-0.2445382988,-1.037886127 \H,-0.0148669141,0.8688888042,-2.1089457614\H,0.8537555894,-2.71389181 27,-0.9531640974\H,-0.9865105321,-1.6775890943,-2.5825208086\H,-2.3484 965119,0.0291886844,-1.6653221927\H,0.4850689526,-1.1967152302,0.89982 51582\O,0.6300126854,0.5587020491,-0.156022712\O,2.3775276349,-0.87576 22964,0.3557134796\O,1.3199408913,-1.2509790192,-2.368137402\H,2.19231 16853,-1.6926541073,-2.3433409098\O,-1.6016116587,-2.6901460129,-0.936 5231294\H,-1.9073036489,-2.4228598757,-0.0470814003\C,-1.0216169645,2. 2228585217,-0.7613870082\O,-0.2255337998,3.2782252544,-0.5653076715\O, -2.224900585,2.3856629604,-0.7324509216\C,1.2096868501,3.2540707746,-0 .687119305\H,1.528519953,2.6471357953,-1.5393670196\H,1.4909785187,4.2 937304133,-0.8628687589\H,1.666439024,2.8910192023,0.2345188987\C,4.29 2813709,0.4442142909,0.9046263075\C,6.1480846877,-0.8464987339,0.14727 75793\C,5.6401202138,-0.4503666243,-1.2568506642\C,4.125926946,-0.6582 421444,-1.3823978782\C,3.3276210487,0.0348378399,-0.2213720513\H,4.853 9028315,1.3185919223,0.5653209662\H,6.1396603224,-1.0957937124,-1.9932 776328\H,3.8221643747,-0.2164093197,-2.335497501\H,2.8098640981,0.9164 827088,-0.5885526101\H,6.3620965127,-1.9200347954,0.1900371429\O,5.194 9294628,-0.6326242906,1.1753432572\O,7.3205325347,-0.0894442649,0.3604 742236\H,7.637211711,-0.2700758985,1.2597237986\O,5.8837911402,0.91893 81811,-1.5386554674\H,6.7519670656,1.1266917259,-1.1504743974\O,3.8363 865338,-2.0569618488,-1.4412050286\H,3.4018987389,-2.2700493976,-0.593 3552414\C,3.5162750731,0.9309913995,2.1352852255\O,3.3658925172,0.2059 637261,3.252739162\O,3.0313126997,2.0410173324,2.0833374395\C,3.659922 6419,-1.1975964679,3.3734108458\H,3.0974764975,-1.5217285536,4.2512453 867\H,3.3283494969,-1.7457484126,2.4923720547\H,4.7273330809,-1.356432 7533,3.5351830028\\Version=ES64L-G09RevD.01\HF=-2172.1643194\RMSD=4.51 3e-09\RMSF=4.196e-06\Dipole=3.1115897,-0.5022689,1.2959679\Quadrupole= 0.2402019,-6.6621618,6.4219599,-12.219528,-7.5861343,-14.2393711\PG=C0 1 [X(C21H30O18)]\\@ In the beginning there was nothing, which exploded. Leave Link 9999 at Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 1 hours 46 minutes 12.9 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 19:50:36 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 Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.chk" ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0481.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.4676315449,-0.4205313363,0.0412754437 C,0,-3.2201384709,-0.1073325201,0.7315212996 C,0,-3.5365281928,-0.9924053339,1.9405629442 C,0,-4.9440742031,-0.6420712773,2.4617151795 C,0,-5.8976443162,-0.5359939745,1.3072971486 H,0,-2.7897386269,-0.8076541783,2.7183179701 H,0,-5.2654700941,-1.4549456502,3.1296438667 H,0,-6.9649296446,-0.5444843855,1.4936084543 H,0,-3.3216841425,0.95683926,0.9685426998 O,0,-4.1479831344,-0.4072369248,-0.3289175212 O,0,-1.9250512178,-0.4277898062,0.3204949847 O,0,-3.4180953881,-2.3699118157,1.6033734282 H,0,-4.0875700076,-2.570536131,0.9263272086 O,0,-4.9443476732,0.6111357983,3.151877573 H,0,-4.5280074286,0.4722531957,4.0185393733 C,0,-6.4343794572,-0.3520761284,-1.1152444719 O,0,-6.2092883994,0.5516440066,-2.0873037279 O,0,-7.3885119438,-1.0925504784,-1.175571793 C,0,-5.3542273731,1.6933651871,-1.8801905664 H,0,-4.320003072,1.4638489853,-2.1354724573 H,0,-5.743003186,2.4661556687,-2.5454387224 H,0,-5.4006993631,2.0471844459,-0.8468075418 C,0,-0.4232064556,0.8402635368,-1.0857414508 C,0,0.9875062425,-0.800636864,0.0095912586 C,0,0.6226160458,-1.6700768411,-1.2013951562 C,0,-0.9013539523,-1.6037600595,-1.4931906554 C,0,-1.5030131089,-0.2445382988,-1.037886127 H,0,-0.0148669141,0.8688888042,-2.1089457614 H,0,0.8537555894,-2.7138918127,-0.9531640974 H,0,-0.9865105321,-1.6775890943,-2.5825208086 H,0,-2.3484965119,0.0291886844,-1.6653221927 H,0,0.4850689526,-1.1967152302,0.8998251582 O,0,0.6300126854,0.5587020491,-0.156022712 O,0,2.3775276349,-0.8757622964,0.3557134796 O,0,1.3199408913,-1.2509790192,-2.368137402 H,0,2.1923116853,-1.6926541073,-2.3433409098 O,0,-1.6016116587,-2.6901460129,-0.9365231294 H,0,-1.9073036489,-2.4228598757,-0.0470814003 C,0,-1.0216169645,2.2228585217,-0.7613870082 O,0,-0.2255337998,3.2782252544,-0.5653076715 O,0,-2.224900585,2.3856629604,-0.7324509216 C,0,1.2096868501,3.2540707746,-0.687119305 H,0,1.528519953,2.6471357953,-1.5393670196 H,0,1.4909785187,4.2937304133,-0.8628687589 H,0,1.666439024,2.8910192023,0.2345188987 C,0,4.292813709,0.4442142909,0.9046263075 C,0,6.1480846877,-0.8464987339,0.1472775793 C,0,5.6401202138,-0.4503666243,-1.2568506642 C,0,4.125926946,-0.6582421444,-1.3823978782 C,0,3.3276210487,0.0348378399,-0.2213720513 H,0,4.8539028315,1.3185919223,0.5653209662 H,0,6.1396603224,-1.0957937124,-1.9932776328 H,0,3.8221643747,-0.2164093197,-2.335497501 H,0,2.8098640981,0.9164827088,-0.5885526101 H,0,6.3620965127,-1.9200347954,0.1900371429 O,0,5.1949294628,-0.6326242906,1.1753432572 O,0,7.3205325347,-0.0894442649,0.3604742236 H,0,7.637211711,-0.2700758985,1.2597237986 O,0,5.8837911402,0.9189381811,-1.5386554674 H,0,6.7519670656,1.1266917259,-1.1504743974 O,0,3.8363865338,-2.0569618488,-1.4412050286 H,0,3.4018987389,-2.2700493976,-0.5933552414 C,0,3.5162750731,0.9309913995,2.1352852255 O,0,3.3658925172,0.2059637261,3.252739162 O,0,3.0313126997,2.0410173324,2.0833374395 C,0,3.6599226419,-1.1975964679,3.3734108458 H,0,3.0974764975,-1.5217285536,4.2512453867 H,0,3.3283494969,-1.7457484126,2.4923720547 H,0,4.7273330809,-1.3564327533,3.5351830028 Recover connectivity data from disk. NAtoms= 69 NQM= 69 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -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 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Feb 4 19:50:36 2014, MaxMem= 1048576000 cpu: 1.5 (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) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3707 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5314 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.095 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4406 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.396 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5413 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.094 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4231 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5011 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1001 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4307 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4342 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9731 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9715 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3462 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2093 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4414 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0897 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0913 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5314 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.102 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4328 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5411 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5348 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0963 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4153 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4344 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5531 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0975 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4224 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5546 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0951 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4073 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0879 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.437 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9781 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9778 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3364 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2146 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4406 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0938 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0913 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0908 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5385 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0929 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4306 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5344 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5448 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0955 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4182 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4118 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5335 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0993 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4191 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5702 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0936 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4296 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0864 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9703 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9734 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.9762 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3405 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2125 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.4391 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0918 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0893 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.341 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.4437 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.1672 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.8164 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.1334 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 106.9443 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.5738 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 111.8921 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 109.4497 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.9206 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.8236 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.8038 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 110.1597 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.0944 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 105.9688 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.6431 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.707 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.2473 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.4854 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 107.9973 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.7509 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.8726 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.5895 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.5362 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.0434 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 121.5018 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.8891 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.7613 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 118.4745 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 121.0627 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.4623 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 121.8153 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.2553 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.1884 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.5282 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.1487 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.2653 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.3832 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.98 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.0289 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.8033 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.5845 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 108.4208 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 108.9758 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.0927 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.0611 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.0233 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.0424 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.2532 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.8634 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 110.9374 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.0735 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.3305 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 106.8433 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.3226 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.2536 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.2277 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.0883 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.3948 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.6732 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.5013 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.6213 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.1238 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 106.2344 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.4701 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.7132 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.5947 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.6015 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.7661 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 120.7046 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.4634 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.7204 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 120.5352 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.6616 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 118.7373 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 124.5985 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 111.4446 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 104.7408 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.5674 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.1489 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.585 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.1955 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.9227 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.4996 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 110.7263 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.7071 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 104.7739 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 113.9623 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.5482 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.5301 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 105.8321 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.5245 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.9376 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 111.581 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 111.3656 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.9941 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 111.8059 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.3159 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 106.5041 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.8226 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 112.4341 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 106.909 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 109.6317 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.9577 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 111.0575 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 107.6497 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 106.8272 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.6941 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.5663 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.8551 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.2939 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.5241 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 113.5878 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 108.1286 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 106.2537 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.5439 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.6256 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 117.29 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.0787 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 125.0633 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 104.5791 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 111.1473 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 110.7476 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 110.1267 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 109.9688 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.145 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.9965 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -179.4779 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 178.3234 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -2.151 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -18.6177 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 163.8818 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 136.4782 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -43.7854 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -45.9408 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 133.7956 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 55.3517 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -64.7647 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.1028 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -63.5378 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 176.3458 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.2133 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.1586 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 58.0422 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -58.0903 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 49.4468 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -72.0533 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 166.1689 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 153.5316 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -83.7087 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 35.4345 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 45.3813 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 164.443 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -74.0103 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 164.6686 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -76.2697 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 45.2771 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -77.5997 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 41.462 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 163.0087 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -63.4871 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 58.4238 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 178.6255 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -15.8104 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 164.6683 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -133.7705 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 46.7083 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 105.558 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -73.9632 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -74.7961 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 164.8361 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 44.9587 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 114.1477 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -127.6358 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -7.644 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.1516 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 161.1103 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 89.6628 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -151.0901 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -32.6148 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 172.3184 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 56.3063 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -65.9653 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 52.165 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -63.8471 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 173.8813 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -69.0819 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 174.906 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 52.6344 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 36.7752 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -82.4205 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 159.0893 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 170.6308 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -12.3603 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -71.0368 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 105.972 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 48.1807 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -134.8105 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 63.1512 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -53.6697 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -176.1348 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -58.3563 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -175.1772 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 62.3577 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 177.3994 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 60.5785 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -61.8866 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 23.7667 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -97.7692 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 150.2549 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 89.9709 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -152.3046 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -36.539 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 28.6845 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 146.1013 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -97.142 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 146.2584 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -96.3249 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 20.4318 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -93.7928 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 23.6239 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 140.3806 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 84.9051 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -152.8574 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -35.7082 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -90.264 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 27.5622 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 149.8297 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 154.5191 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -87.6547 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 34.6128 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 36.0568 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 153.883 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -83.8495 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 92.0554 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -33.6225 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -152.7125 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 139.1752 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -101.2503 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 20.8911 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 2.7173 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) -174.3484 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 40.0507 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 157.9399 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -83.3747 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -165.5711 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 74.3143 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -47.1091 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 75.0552 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -45.0595 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -166.4828 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -51.4328 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) -171.5475 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 67.0292 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 70.905 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -47.3637 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) -164.4681 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 104.8668 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -76.0096 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -139.0249 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 40.0986 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -19.1014 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 160.0221 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 85.7501 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -33.0572 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -155.2325 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -31.3371 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -150.1444 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 87.6803 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -154.0528 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 87.1399 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -35.0354 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -29.3906 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -149.9397 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 90.0965 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 176.3768 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) -63.6808 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) 52.43 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 51.9348 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 171.4635 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -72.1201 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 170.5494 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -69.9218 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 46.4946 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -70.2009 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 49.3278 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 165.7442 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 37.7309 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) 159.5878 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) -82.8089 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -131.327 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -13.5895 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 107.0939 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 110.344 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -131.9186 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -11.2351 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) -8.0661 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 109.6713 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -129.6452 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 109.8352 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -15.02 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -134.2171 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -13.1538 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 167.7374 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) -159.9176 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -41.113 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) 81.6664 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 Tue Feb 4 19:50:37 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 C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.467632 -0.420531 0.041275 2 6 0 -3.220138 -0.107333 0.731521 3 6 0 -3.536528 -0.992405 1.940563 4 6 0 -4.944074 -0.642071 2.461715 5 6 0 -5.897644 -0.535994 1.307297 6 1 0 -2.789739 -0.807654 2.718318 7 1 0 -5.265470 -1.454946 3.129644 8 1 0 -6.964930 -0.544484 1.493608 9 1 0 -3.321684 0.956839 0.968543 10 8 0 -4.147983 -0.407237 -0.328918 11 8 0 -1.925051 -0.427790 0.320495 12 8 0 -3.418095 -2.369912 1.603373 13 1 0 -4.087570 -2.570536 0.926327 14 8 0 -4.944348 0.611136 3.151878 15 1 0 -4.528007 0.472253 4.018539 16 6 0 -6.434379 -0.352076 -1.115244 17 8 0 -6.209288 0.551644 -2.087304 18 8 0 -7.388512 -1.092550 -1.175572 19 6 0 -5.354227 1.693365 -1.880191 20 1 0 -4.320003 1.463849 -2.135472 21 1 0 -5.743003 2.466156 -2.545439 22 1 0 -5.400699 2.047184 -0.846808 23 6 0 -0.423206 0.840264 -1.085741 24 6 0 0.987506 -0.800637 0.009591 25 6 0 0.622616 -1.670077 -1.201395 26 6 0 -0.901354 -1.603760 -1.493191 27 6 0 -1.503013 -0.244538 -1.037886 28 1 0 -0.014867 0.868889 -2.108946 29 1 0 0.853756 -2.713892 -0.953164 30 1 0 -0.986511 -1.677589 -2.582521 31 1 0 -2.348497 0.029189 -1.665322 32 1 0 0.485069 -1.196715 0.899825 33 8 0 0.630013 0.558702 -0.156023 34 8 0 2.377528 -0.875762 0.355713 35 8 0 1.319941 -1.250979 -2.368137 36 1 0 2.192312 -1.692654 -2.343341 37 8 0 -1.601612 -2.690146 -0.936523 38 1 0 -1.907304 -2.422860 -0.047081 39 6 0 -1.021617 2.222859 -0.761387 40 8 0 -0.225534 3.278225 -0.565308 41 8 0 -2.224901 2.385663 -0.732451 42 6 0 1.209687 3.254071 -0.687119 43 1 0 1.528520 2.647136 -1.539367 44 1 0 1.490979 4.293730 -0.862869 45 1 0 1.666439 2.891019 0.234519 46 6 0 4.292814 0.444214 0.904626 47 6 0 6.148085 -0.846499 0.147278 48 6 0 5.640120 -0.450367 -1.256851 49 6 0 4.125927 -0.658242 -1.382398 50 6 0 3.327621 0.034838 -0.221372 51 1 0 4.853903 1.318592 0.565321 52 1 0 6.139660 -1.095794 -1.993278 53 1 0 3.822164 -0.216409 -2.335498 54 1 0 2.809864 0.916483 -0.588553 55 1 0 6.362097 -1.920035 0.190037 56 8 0 5.194929 -0.632624 1.175343 57 8 0 7.320533 -0.089444 0.360474 58 1 0 7.637212 -0.270076 1.259724 59 8 0 5.883791 0.918938 -1.538655 60 1 0 6.751967 1.126692 -1.150474 61 8 0 3.836387 -2.056962 -1.441205 62 1 0 3.401899 -2.270049 -0.593355 63 6 0 3.516275 0.930991 2.135285 64 8 0 3.365893 0.205964 3.252739 65 8 0 3.031313 2.041017 2.083337 66 6 0 3.659923 -1.197596 3.373411 67 1 0 3.097476 -1.521729 4.251245 68 1 0 3.328349 -1.745748 2.492372 69 1 0 4.727333 -1.356433 3.535183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1969379 0.0471437 0.0461302 Leave Link 202 at Tue Feb 4 19:50:37 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. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5222.0915434952 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= 69 NActive= 69 NUniq= 69 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 Tue Feb 4 19:50:37 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= 645 RedAO= T EigKep= 1.02D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 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= 597 599 606 609 611 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 19:50:38 2014, MaxMem= 1048576000 cpu: 11.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 19:50:38 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom4-160217/Gau-122189.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 Tue Feb 4 19:50:39 2014, MaxMem= 1048576000 cpu: 9.4 (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= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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= 810000000 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= -2172.16431943121 DIIS: error= 2.19D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16431943121 IErMin= 1 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=3.24D-07 OVMax= 5.66D-07 SCF Done: E(RB3LYP) = -2172.16431943 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0087 KE= 2.153508903313D+03 PE=-1.553175296282D+04 EE= 5.983988196580D+03 Leave Link 502 at Tue Feb 4 19:50:56 2014, MaxMem= 1048576000 cpu: 134.8 (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: 1 645 NBasis= 645 NAE= 150 NBE= 150 NFC= 0 NFV= 0 NROrb= 645 NOA= 150 NOB= 150 NVA= 495 NVB= 495 Leave Link 801 at Tue Feb 4 19:50:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 69. Will process 70 centers per pass. Leave Link 1101 at Tue Feb 4 19:50:58 2014, MaxMem= 1048576000 cpu: 12.0 (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 Tue Feb 4 19:50:58 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 69. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575344. G2DrvN: will do 70 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 Tue Feb 4 20:00:40 2014, MaxMem= 1048576000 cpu: 4646.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111 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= 1048574661 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= 810000000 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 210 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 210 vectors produced by pass 0 Test12= 7.42D-14 1.00D-09 XBig12= 1.87D+02 5.10D+00. AX will form 72 AO Fock derivatives at one time. 207 vectors produced by pass 1 Test12= 7.42D-14 1.00D-09 XBig12= 3.63D+01 1.19D+00. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.64D-01 5.14D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.50D-03 2.86D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 2.52D-06 9.24D-05. 177 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.49D-09 2.46D-06. 9 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.08D-12 8.71D-08. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 1.88D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1227 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.24 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 Tue Feb 4 20:44:07 2014, MaxMem= 1048576000 cpu: 20801.3 (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 -- -19.20571 -19.20144 -19.19976 -19.19332 -19.19047 Alpha occ. eigenvalues -- -19.19012 -19.18813 -19.18532 -19.18476 -19.18176 Alpha occ. eigenvalues -- -19.17394 -19.16534 -19.16515 -19.15441 -19.14570 Alpha occ. eigenvalues -- -19.14050 -19.14008 -19.13556 -10.33205 -10.32970 Alpha occ. eigenvalues -- -10.32283 -10.31428 -10.30881 -10.30789 -10.27435 Alpha occ. eigenvalues -- -10.27375 -10.26936 -10.26904 -10.26472 -10.26206 Alpha occ. eigenvalues -- -10.26154 -10.26013 -10.25723 -10.24882 -10.24704 Alpha occ. eigenvalues -- -10.24642 -10.24522 -10.23883 -10.20463 -1.11851 Alpha occ. eigenvalues -- -1.11306 -1.11081 -1.10053 -1.09728 -1.09473 Alpha occ. eigenvalues -- -1.06257 -1.05423 -1.04630 -1.04430 -1.03423 Alpha occ. eigenvalues -- -1.03319 -1.03086 -1.02786 -1.02618 -1.02369 Alpha occ. eigenvalues -- -1.01743 -1.01297 -0.81942 -0.81296 -0.81114 Alpha occ. eigenvalues -- -0.78514 -0.77353 -0.77019 -0.73818 -0.73557 Alpha occ. eigenvalues -- -0.72551 -0.69848 -0.69372 -0.69022 -0.67706 Alpha occ. eigenvalues -- -0.66039 -0.64473 -0.60795 -0.60159 -0.59684 Alpha occ. eigenvalues -- -0.58464 -0.57755 -0.57193 -0.57142 -0.56280 Alpha occ. eigenvalues -- -0.55572 -0.55150 -0.54424 -0.54076 -0.53682 Alpha occ. eigenvalues -- -0.53067 -0.52672 -0.52269 -0.51754 -0.51237 Alpha occ. eigenvalues -- -0.50418 -0.49627 -0.49177 -0.48729 -0.48531 Alpha occ. eigenvalues -- -0.48151 -0.48051 -0.47643 -0.47306 -0.46824 Alpha occ. eigenvalues -- -0.46600 -0.46310 -0.45551 -0.45016 -0.44772 Alpha occ. eigenvalues -- -0.44036 -0.43463 -0.42881 -0.42592 -0.42331 Alpha occ. eigenvalues -- -0.42244 -0.42015 -0.41364 -0.41099 -0.40470 Alpha occ. eigenvalues -- -0.40078 -0.39811 -0.39436 -0.38614 -0.38128 Alpha occ. eigenvalues -- -0.38083 -0.37790 -0.37323 -0.36572 -0.36164 Alpha occ. eigenvalues -- -0.35546 -0.35381 -0.35183 -0.34675 -0.33699 Alpha occ. eigenvalues -- -0.33336 -0.33135 -0.32909 -0.32234 -0.31603 Alpha occ. eigenvalues -- -0.30876 -0.30816 -0.30453 -0.29926 -0.29610 Alpha occ. eigenvalues -- -0.29414 -0.29114 -0.28757 -0.28691 -0.27833 Alpha occ. eigenvalues -- -0.27593 -0.27415 -0.27126 -0.25379 -0.25252 Alpha virt. eigenvalues -- -0.03969 -0.01179 -0.00546 0.03557 0.03737 Alpha virt. eigenvalues -- 0.04395 0.06201 0.06387 0.07129 0.07940 Alpha virt. eigenvalues -- 0.08796 0.08890 0.09452 0.09958 0.10624 Alpha virt. eigenvalues -- 0.10640 0.11477 0.11520 0.11701 0.11985 Alpha virt. eigenvalues -- 0.12206 0.12630 0.12986 0.13321 0.13700 Alpha virt. eigenvalues -- 0.13915 0.14101 0.14854 0.15030 0.15334 Alpha virt. eigenvalues -- 0.15758 0.15899 0.16233 0.16316 0.16499 Alpha virt. eigenvalues -- 0.16735 0.17583 0.17693 0.17987 0.18233 Alpha virt. eigenvalues -- 0.18514 0.18769 0.19223 0.19591 0.20108 Alpha virt. eigenvalues -- 0.20266 0.20345 0.20400 0.20951 0.22306 Alpha virt. eigenvalues -- 0.22702 0.23130 0.23626 0.24236 0.24780 Alpha virt. eigenvalues -- 0.25124 0.25290 0.26167 0.26984 0.27663 Alpha virt. eigenvalues -- 0.28561 0.29113 0.30326 0.31794 0.32121 Alpha virt. eigenvalues -- 0.32754 0.33302 0.35388 0.35903 0.36672 Alpha virt. eigenvalues -- 0.37117 0.38931 0.39344 0.41321 0.41826 Alpha virt. eigenvalues -- 0.45606 0.48031 0.48502 0.48866 0.49224 Alpha virt. eigenvalues -- 0.49495 0.50670 0.50858 0.51432 0.52338 Alpha virt. eigenvalues -- 0.52418 0.53088 0.53554 0.54021 0.54477 Alpha virt. eigenvalues -- 0.54605 0.55792 0.56193 0.56420 0.57177 Alpha virt. eigenvalues -- 0.57437 0.57779 0.58113 0.58218 0.58561 Alpha virt. eigenvalues -- 0.58978 0.59517 0.59917 0.60162 0.60388 Alpha virt. eigenvalues -- 0.60971 0.61439 0.61862 0.62278 0.62757 Alpha virt. eigenvalues -- 0.63252 0.63759 0.64525 0.65259 0.65463 Alpha virt. eigenvalues -- 0.66503 0.67122 0.67428 0.67645 0.68453 Alpha virt. eigenvalues -- 0.69406 0.69776 0.69910 0.70640 0.71356 Alpha virt. eigenvalues -- 0.71896 0.73084 0.73522 0.73745 0.74948 Alpha virt. eigenvalues -- 0.76281 0.76731 0.77012 0.77884 0.78369 Alpha virt. eigenvalues -- 0.78946 0.79234 0.79704 0.79903 0.81093 Alpha virt. eigenvalues -- 0.81300 0.81685 0.82437 0.82679 0.83391 Alpha virt. eigenvalues -- 0.83983 0.84139 0.84713 0.85038 0.85087 Alpha virt. eigenvalues -- 0.85520 0.85545 0.86257 0.87067 0.87352 Alpha virt. eigenvalues -- 0.87524 0.87590 0.87912 0.88440 0.88687 Alpha virt. eigenvalues -- 0.89210 0.89549 0.89849 0.90264 0.91551 Alpha virt. eigenvalues -- 0.91697 0.92808 0.93384 0.93407 0.94147 Alpha virt. eigenvalues -- 0.94255 0.95343 0.95496 0.95956 0.96980 Alpha virt. eigenvalues -- 0.97310 0.97623 0.98979 0.99415 0.99760 Alpha virt. eigenvalues -- 1.00433 1.01123 1.02117 1.02336 1.03109 Alpha virt. eigenvalues -- 1.03893 1.04173 1.04804 1.04942 1.06246 Alpha virt. eigenvalues -- 1.06880 1.07279 1.07604 1.08723 1.09334 Alpha virt. eigenvalues -- 1.09424 1.10155 1.10317 1.11215 1.11905 Alpha virt. eigenvalues -- 1.12164 1.12681 1.13306 1.13600 1.14795 Alpha virt. eigenvalues -- 1.14871 1.16111 1.16157 1.18024 1.18442 Alpha virt. eigenvalues -- 1.18730 1.19950 1.20406 1.21179 1.22487 Alpha virt. eigenvalues -- 1.23785 1.24738 1.24899 1.25409 1.26193 Alpha virt. eigenvalues -- 1.26358 1.27165 1.28895 1.29142 1.30550 Alpha virt. eigenvalues -- 1.31280 1.31940 1.33207 1.33423 1.34270 Alpha virt. eigenvalues -- 1.34701 1.35852 1.36111 1.37092 1.37434 Alpha virt. eigenvalues -- 1.38597 1.39851 1.40346 1.40740 1.41583 Alpha virt. eigenvalues -- 1.42876 1.43747 1.44054 1.44882 1.46006 Alpha virt. eigenvalues -- 1.46554 1.47383 1.47772 1.48673 1.49577 Alpha virt. eigenvalues -- 1.50425 1.51583 1.52406 1.53190 1.53741 Alpha virt. eigenvalues -- 1.54055 1.54584 1.55167 1.56217 1.56433 Alpha virt. eigenvalues -- 1.58176 1.59409 1.60858 1.61230 1.61882 Alpha virt. eigenvalues -- 1.62122 1.63797 1.63957 1.64793 1.65251 Alpha virt. eigenvalues -- 1.65647 1.65909 1.67107 1.67897 1.68346 Alpha virt. eigenvalues -- 1.69639 1.70219 1.70771 1.70982 1.72224 Alpha virt. eigenvalues -- 1.72575 1.72800 1.73633 1.74357 1.74506 Alpha virt. eigenvalues -- 1.74901 1.75935 1.76349 1.76383 1.76745 Alpha virt. eigenvalues -- 1.77111 1.78053 1.78456 1.79277 1.79893 Alpha virt. eigenvalues -- 1.80303 1.80980 1.81399 1.81906 1.82749 Alpha virt. eigenvalues -- 1.83023 1.84042 1.84316 1.85402 1.85753 Alpha virt. eigenvalues -- 1.86236 1.87026 1.87948 1.88538 1.89054 Alpha virt. eigenvalues -- 1.89514 1.89997 1.90690 1.91076 1.91339 Alpha virt. eigenvalues -- 1.92433 1.92541 1.93072 1.94151 1.94877 Alpha virt. eigenvalues -- 1.95671 1.96214 1.96818 1.97424 1.97900 Alpha virt. eigenvalues -- 1.98497 1.99058 1.99653 1.99987 2.00736 Alpha virt. eigenvalues -- 2.00891 2.01795 2.02060 2.02357 2.03496 Alpha virt. eigenvalues -- 2.04183 2.04565 2.05494 2.06798 2.07928 Alpha virt. eigenvalues -- 2.08227 2.08380 2.09039 2.09671 2.11028 Alpha virt. eigenvalues -- 2.11340 2.11565 2.12746 2.13336 2.13492 Alpha virt. eigenvalues -- 2.14181 2.14931 2.16196 2.16785 2.17577 Alpha virt. eigenvalues -- 2.18483 2.19399 2.19615 2.20592 2.21216 Alpha virt. eigenvalues -- 2.21423 2.22712 2.23033 2.24399 2.24681 Alpha virt. eigenvalues -- 2.25293 2.26214 2.27471 2.27865 2.28340 Alpha virt. eigenvalues -- 2.28687 2.29797 2.30209 2.30869 2.31676 Alpha virt. eigenvalues -- 2.32118 2.33307 2.35925 2.36974 2.37165 Alpha virt. eigenvalues -- 2.38156 2.38568 2.38869 2.39855 2.41017 Alpha virt. eigenvalues -- 2.43056 2.44510 2.45672 2.46006 2.46783 Alpha virt. eigenvalues -- 2.48027 2.48675 2.50587 2.51723 2.52322 Alpha virt. eigenvalues -- 2.52336 2.53264 2.54629 2.54761 2.55442 Alpha virt. eigenvalues -- 2.55818 2.56963 2.57059 2.57691 2.58596 Alpha virt. eigenvalues -- 2.59953 2.60868 2.62119 2.62602 2.63070 Alpha virt. eigenvalues -- 2.64100 2.64419 2.65022 2.65527 2.66434 Alpha virt. eigenvalues -- 2.67519 2.67632 2.68304 2.68986 2.70664 Alpha virt. eigenvalues -- 2.72184 2.72557 2.74602 2.77359 2.77644 Alpha virt. eigenvalues -- 2.78833 2.80155 2.80854 2.82721 2.83312 Alpha virt. eigenvalues -- 2.85310 2.86372 2.87281 2.88796 2.90057 Alpha virt. eigenvalues -- 2.90490 2.90968 2.93621 2.95259 2.96338 Alpha virt. eigenvalues -- 2.97344 2.98151 2.99170 3.00499 3.01800 Alpha virt. eigenvalues -- 3.03118 3.07536 3.08191 3.09211 3.09903 Alpha virt. eigenvalues -- 3.10803 3.13094 3.16239 3.19351 3.20093 Alpha virt. eigenvalues -- 3.25109 3.70846 3.74622 3.83118 3.86542 Alpha virt. eigenvalues -- 3.88645 3.93011 3.94019 3.96588 4.00454 Alpha virt. eigenvalues -- 4.01156 4.02702 4.04840 4.12748 4.16764 Alpha virt. eigenvalues -- 4.19269 4.22359 4.25921 4.27992 4.29560 Alpha virt. eigenvalues -- 4.30173 4.30761 4.33122 4.35178 4.35701 Alpha virt. eigenvalues -- 4.39110 4.39567 4.44857 4.48064 4.51978 Alpha virt. eigenvalues -- 4.54045 4.58379 4.60135 4.61023 4.66471 Alpha virt. eigenvalues -- 4.69143 4.70336 4.73160 4.91949 4.94739 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.284121 2 C 0.391603 3 C 0.052155 4 C 0.062738 5 C -0.186191 6 H 0.155608 7 H 0.151325 8 H 0.177134 9 H 0.182500 10 O -0.542212 11 O -0.548221 12 O -0.623490 13 H 0.415016 14 O -0.611803 15 H 0.395063 16 C 0.557072 17 O -0.433967 18 O -0.435509 19 C -0.232989 20 H 0.189362 21 H 0.174473 22 H 0.171865 23 C 0.030837 24 C 0.397804 25 C 0.023074 26 C 0.141071 27 C 0.041220 28 H 0.183480 29 H 0.145631 30 H 0.161972 31 H 0.195996 32 H 0.153897 33 O -0.521698 34 O -0.560881 35 O -0.665210 36 H 0.438614 37 O -0.659366 38 H 0.422679 39 C 0.631141 40 O -0.432630 41 O -0.464799 42 C -0.245981 43 H 0.156606 44 H 0.174664 45 H 0.225394 46 C 0.006869 47 C 0.331390 48 C 0.072692 49 C 0.097616 50 C 0.107429 51 H 0.191551 52 H 0.151977 53 H 0.166546 54 H 0.192110 55 H 0.148421 56 O -0.517092 57 O -0.634464 58 H 0.409925 59 O -0.644938 60 H 0.425123 61 O -0.661316 62 H 0.423295 63 C 0.616992 64 O -0.440374 65 O -0.458395 66 C -0.211794 67 H 0.168513 68 H 0.175512 69 H 0.163244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284121 2 C 0.574103 3 C 0.207763 4 C 0.214063 5 C -0.009058 10 O -0.542212 11 O -0.548221 12 O -0.208474 14 O -0.216740 16 C 0.557072 17 O -0.433967 18 O -0.435509 19 C 0.302710 23 C 0.214317 24 C 0.551700 25 C 0.168705 26 C 0.303043 27 C 0.237216 33 O -0.521698 34 O -0.560881 35 O -0.226596 37 O -0.236687 39 C 0.631141 40 O -0.432630 41 O -0.464799 42 C 0.310684 46 C 0.198420 47 C 0.479811 48 C 0.224669 49 C 0.264162 50 C 0.299539 56 O -0.517092 57 O -0.224539 59 O -0.219815 61 O -0.238021 63 C 0.616992 64 O -0.440374 65 O -0.458395 66 C 0.295475 APT charges: 1 1 C 0.439774 2 C 0.904703 3 C 0.305304 4 C 0.537035 5 C -0.229173 6 H -0.018083 7 H -0.085792 8 H 0.052961 9 H -0.022421 10 O -0.855587 11 O -0.862605 12 O -0.596558 13 H 0.267358 14 O -0.578531 15 H 0.230185 16 C 1.227946 17 O -0.821476 18 O -0.755572 19 C 0.469550 20 H 0.001352 21 H -0.018958 22 H -0.002014 23 C 0.362482 24 C 0.956264 25 C 0.277689 26 C 0.456343 27 C 0.411275 28 H -0.022987 29 H -0.038498 30 H -0.037555 31 H 0.020234 32 H -0.065082 33 O -0.774623 34 O -0.897529 35 O -0.683534 36 H 0.378271 37 O -0.652003 38 H 0.351694 39 C 1.184265 40 O -0.845365 41 O -0.818593 42 C 0.476976 43 H -0.028545 44 H -0.018705 45 H 0.047363 46 C 0.313407 47 C 0.898646 48 C 0.378718 49 C 0.378192 50 C 0.394949 51 H 0.011340 52 H -0.072048 53 H -0.024343 54 H 0.029702 55 H -0.074031 56 O -0.811185 57 O -0.692322 58 H 0.283212 59 O -0.617320 60 H 0.313377 61 O -0.669684 62 H 0.317383 63 C 1.140542 64 O -0.784588 65 O -0.775794 66 C 0.467066 67 H -0.017851 68 H 0.007292 69 H -0.023896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.439774 2 C 0.882282 3 C 0.287221 4 C 0.451243 5 C -0.176212 10 O -0.855587 11 O -0.862605 12 O -0.329200 14 O -0.348346 16 C 1.227946 17 O -0.821476 18 O -0.755572 19 C 0.449931 23 C 0.339494 24 C 0.891182 25 C 0.239191 26 C 0.418788 27 C 0.431509 33 O -0.774623 34 O -0.897529 35 O -0.305263 37 O -0.300308 39 C 1.184265 40 O -0.845365 41 O -0.818593 42 C 0.477090 46 C 0.324746 47 C 0.824615 48 C 0.306670 49 C 0.353848 50 C 0.424651 56 O -0.811185 57 O -0.409110 59 O -0.303943 61 O -0.352301 63 C 1.140542 64 O -0.784588 65 O -0.775794 66 C 0.432611 Electronic spatial extent (au): = 23475.1280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9089 Y= -1.2766 Z= 3.2940 Tot= 8.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -225.5605 YY= -234.8444 ZZ= -217.2459 XY= -16.4356 XZ= -10.2037 YZ= -19.1524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3231 YY= -8.9608 ZZ= 8.6377 XY= -16.4356 XZ= -10.2037 YZ= -19.1524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 618.3731 YYY= 56.9317 ZZZ= 35.0238 XYY= 54.4575 XXY= 28.5597 XXZ= 192.6624 XZZ= -2.7806 YZZ= 0.3411 YYZ= -19.5841 XYZ= 6.2003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23322.0023 YYYY= -3036.6565 ZZZZ= -3268.4392 XXXY= -756.2579 XXXZ= -482.6918 YYYX= -43.2739 YYYZ= 11.6796 ZZZX= -379.0571 ZZZY= -29.3178 XXYY= -4244.9897 XXZZ= -4231.1961 YYZZ= -1114.4248 XXYZ= -329.8704 YYXZ= -42.2701 ZZXY= -119.4954 N-N= 5.222091543495D+03 E-N=-1.553175295862D+04 KE= 2.153508903313D+03 Exact polarizability: 324.749 6.047 236.023 -3.823 -11.345 249.934 Approx polarizability: 397.229 11.200 369.038 -7.110 -16.701 380.511 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 20:44:08 2014, MaxMem= 1048576000 cpu: 6.0 (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 Tue Feb 4 20:44:09 2014, MaxMem= 1048576000 cpu: 4.8 (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 Tue Feb 4 20:44:09 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 Tue Feb 4 20:52:55 2014, MaxMem= 1048576000 cpu: 4196.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.11159095D+00-5.02263287D-01 1.29597606D+00 Polarizability= 3.24749433D+02 6.04706803D+00 2.36022601D+02 -3.82293339D+00-1.13446951D+01 2.49933650D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.4464 -0.0009 -0.0008 0.0004 0.9119 3.1677 Low frequencies --- 13.0365 19.6538 22.2348 Diagonal vibrational polarizability: 467.6513976 184.2872278 238.2876504 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.7287 19.4529 22.0765 Red. masses -- 6.5164 7.0029 7.5617 Frc consts -- 0.0006 0.0016 0.0022 IR Inten -- 0.6735 1.1456 1.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.01 0.02 0.06 -0.01 0.09 0.01 2 6 0.03 -0.03 0.00 0.04 0.01 -0.04 0.01 -0.06 0.00 3 6 0.06 -0.07 -0.02 0.08 0.07 0.01 -0.01 -0.10 -0.03 4 6 0.07 -0.09 0.02 0.11 0.13 0.05 0.01 -0.05 0.00 5 6 0.05 -0.06 0.05 0.06 0.09 0.09 0.00 0.06 0.01 6 1 0.08 -0.09 -0.03 0.11 0.09 -0.03 0.00 -0.15 -0.03 7 1 0.09 -0.11 0.01 0.11 0.17 0.10 -0.03 -0.08 -0.05 8 1 0.05 -0.07 0.07 0.07 0.12 0.13 0.01 0.13 0.03 9 1 0.04 -0.04 0.03 0.06 0.02 -0.09 0.06 -0.07 0.04 10 8 0.01 0.00 0.01 0.00 -0.03 0.01 -0.01 0.01 0.00 11 8 0.02 -0.02 -0.04 0.02 -0.04 -0.08 0.00 -0.10 -0.02 12 8 0.06 -0.06 -0.06 0.03 0.05 0.07 -0.07 -0.09 -0.08 13 1 0.04 -0.04 -0.04 -0.01 0.03 0.11 -0.04 -0.02 -0.13 14 8 0.08 -0.11 0.06 0.17 0.16 -0.01 0.08 -0.09 0.07 15 1 0.11 -0.13 0.05 0.20 0.19 -0.02 0.08 -0.17 0.06 16 6 -0.01 0.01 0.07 -0.04 -0.02 0.10 -0.03 0.20 0.04 17 8 -0.04 0.04 0.09 -0.05 -0.10 0.03 0.03 0.19 0.04 18 8 -0.01 0.01 0.07 -0.07 0.01 0.20 -0.10 0.28 0.05 19 6 -0.03 0.04 0.10 0.00 -0.12 -0.10 0.13 0.11 0.03 20 1 -0.04 0.05 0.07 -0.03 -0.17 -0.17 0.10 0.03 -0.03 21 1 -0.05 0.05 0.13 -0.02 -0.14 -0.11 0.17 0.16 0.07 22 1 -0.01 0.01 0.11 0.10 -0.06 -0.12 0.22 0.09 0.04 23 6 -0.01 0.03 -0.03 0.00 -0.01 -0.07 0.00 -0.09 -0.02 24 6 -0.01 0.02 -0.05 -0.01 -0.01 -0.06 0.01 -0.06 0.01 25 6 0.01 0.04 -0.07 0.02 0.00 -0.08 0.02 -0.08 0.02 26 6 0.01 0.04 -0.08 0.02 -0.01 -0.09 0.02 -0.09 0.00 27 6 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.00 -0.09 -0.02 28 1 -0.02 0.05 -0.03 0.01 0.00 -0.06 0.00 -0.10 -0.02 29 1 0.00 0.03 -0.08 0.02 0.00 -0.09 0.02 -0.07 0.05 30 1 0.01 0.08 -0.08 0.02 0.00 -0.09 0.05 -0.09 -0.01 31 1 -0.01 0.03 -0.02 0.00 -0.02 -0.07 0.00 -0.11 -0.02 32 1 -0.02 0.01 -0.07 -0.02 -0.02 -0.08 0.01 -0.05 0.02 33 8 0.00 0.02 -0.04 -0.01 -0.01 -0.06 -0.01 -0.06 -0.01 34 8 -0.01 0.01 -0.03 -0.01 -0.01 -0.04 0.01 -0.03 0.01 35 8 0.02 0.06 -0.06 0.02 0.03 -0.06 0.04 -0.10 0.03 36 1 0.01 0.04 -0.06 0.04 0.05 -0.06 0.04 -0.09 0.05 37 8 0.00 0.02 -0.12 0.02 -0.01 -0.09 0.02 -0.09 -0.02 38 1 0.01 -0.01 -0.11 0.01 -0.01 -0.10 0.00 -0.10 -0.03 39 6 -0.01 0.03 0.00 -0.01 -0.01 -0.07 -0.01 -0.08 -0.04 40 8 0.00 0.03 -0.05 -0.02 -0.01 -0.03 -0.01 -0.07 -0.10 41 8 -0.01 0.02 0.05 -0.01 -0.01 -0.12 -0.01 -0.09 -0.01 42 6 -0.01 0.03 -0.10 -0.02 0.00 0.02 -0.01 -0.07 -0.12 43 1 -0.04 0.01 -0.10 0.02 0.02 0.02 -0.02 -0.11 -0.10 44 1 -0.01 0.03 -0.13 -0.01 0.00 0.05 -0.01 -0.08 -0.17 45 1 0.02 0.05 -0.11 -0.05 -0.02 0.03 0.00 -0.03 -0.11 46 6 -0.02 0.02 -0.01 -0.04 -0.02 0.05 -0.03 0.03 0.01 47 6 -0.04 -0.09 0.11 -0.01 0.02 0.04 0.03 0.11 0.02 48 6 0.04 -0.10 0.08 0.02 0.07 0.04 0.00 0.07 0.01 49 6 0.04 -0.03 0.01 0.02 0.06 0.00 0.01 0.00 0.02 50 6 0.00 0.00 -0.03 -0.01 0.02 0.01 -0.01 -0.01 0.01 51 1 0.01 -0.01 -0.03 -0.04 0.00 0.10 -0.06 0.05 0.00 52 1 0.04 -0.14 0.12 0.04 0.11 0.03 0.03 0.08 0.02 53 1 0.10 -0.02 -0.01 0.03 0.09 0.01 -0.01 -0.04 0.01 54 1 0.01 -0.01 -0.06 0.00 0.03 0.04 -0.03 -0.03 -0.01 55 1 -0.10 -0.10 0.15 0.00 0.02 0.00 0.09 0.13 0.03 56 8 -0.07 0.00 0.07 -0.03 -0.03 0.03 0.01 0.07 0.01 57 8 -0.01 -0.15 0.14 -0.02 0.03 0.09 -0.02 0.18 0.00 58 1 -0.06 -0.13 0.16 -0.04 -0.01 0.09 0.00 0.21 0.01 59 8 0.12 -0.11 0.06 0.01 0.09 0.10 -0.07 0.07 -0.01 60 1 0.11 -0.15 0.09 0.00 0.08 0.13 -0.07 0.12 -0.02 61 8 -0.02 -0.02 -0.01 0.03 0.06 -0.05 0.07 -0.02 0.05 62 1 -0.05 -0.01 -0.02 0.03 0.03 -0.06 0.07 -0.02 0.06 63 6 -0.05 0.09 -0.06 -0.08 -0.09 0.05 -0.05 0.01 0.00 64 8 -0.12 0.14 -0.04 -0.09 -0.13 0.02 -0.02 0.02 0.01 65 8 -0.01 0.11 -0.12 -0.09 -0.09 0.08 -0.09 0.00 -0.01 66 6 -0.17 0.14 0.03 -0.07 -0.13 -0.03 0.03 0.03 0.01 67 1 -0.22 0.19 0.02 -0.09 -0.17 -0.05 0.04 0.01 0.02 68 1 -0.15 0.11 0.04 -0.05 -0.10 -0.05 0.05 0.01 0.02 69 1 -0.18 0.11 0.08 -0.07 -0.12 -0.01 0.04 0.07 0.01 4 5 6 A A A Frequencies -- 30.2950 43.0184 45.9313 Red. masses -- 5.2014 6.4785 5.9097 Frc consts -- 0.0028 0.0071 0.0073 IR Inten -- 2.2737 1.2040 1.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 2 6 0.02 0.04 -0.01 0.00 -0.05 -0.02 -0.01 0.00 0.05 3 6 0.04 0.03 -0.01 -0.05 0.02 0.02 -0.04 0.01 0.06 4 6 0.03 0.00 0.00 -0.03 0.12 0.00 -0.06 0.01 0.02 5 6 0.02 -0.05 0.01 -0.03 0.09 -0.01 -0.03 0.00 -0.01 6 1 0.04 0.04 -0.01 -0.04 0.02 0.01 -0.06 0.02 0.08 7 1 0.06 0.01 0.02 -0.07 0.19 0.06 -0.07 0.01 0.01 8 1 0.02 -0.10 0.01 -0.03 0.13 -0.01 -0.04 0.01 -0.03 9 1 0.03 0.04 0.00 0.05 -0.03 -0.06 -0.02 0.00 0.04 10 8 0.01 0.05 0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.04 11 8 0.02 0.04 -0.02 -0.02 -0.13 -0.01 -0.01 0.00 0.07 12 8 0.05 0.03 -0.01 -0.12 0.00 0.08 -0.02 0.01 0.08 13 1 0.01 0.01 0.04 -0.12 0.00 0.09 0.02 0.00 0.04 14 8 0.01 0.02 -0.02 0.04 0.18 -0.10 -0.08 0.01 0.01 15 1 0.02 0.05 -0.03 0.03 0.22 -0.09 -0.11 0.02 0.02 16 6 0.03 -0.04 0.00 0.00 0.02 -0.03 0.04 -0.01 -0.03 17 8 -0.07 0.09 0.10 -0.04 0.11 0.04 0.09 -0.02 -0.03 18 8 0.13 -0.16 -0.10 0.06 -0.05 -0.10 0.03 0.00 -0.06 19 6 -0.20 0.16 0.24 -0.09 0.12 0.15 0.08 -0.02 0.00 20 1 -0.15 0.28 0.33 -0.06 0.16 0.21 0.09 -0.02 0.03 21 1 -0.21 0.16 0.25 -0.06 0.14 0.15 0.10 -0.02 -0.01 22 1 -0.34 0.10 0.26 -0.17 0.08 0.16 0.05 -0.02 0.00 23 6 0.01 -0.01 -0.05 -0.01 -0.07 0.04 0.00 -0.03 0.05 24 6 -0.01 0.00 0.00 0.04 -0.07 -0.02 0.02 -0.03 -0.01 25 6 -0.01 -0.03 0.02 0.05 -0.03 -0.05 0.00 0.01 -0.02 26 6 -0.01 -0.01 0.00 0.05 -0.08 -0.01 -0.02 -0.02 0.06 27 6 0.00 0.01 -0.03 0.01 -0.09 0.00 -0.01 -0.01 0.07 28 1 0.02 -0.04 -0.05 0.00 -0.04 0.04 -0.01 -0.05 0.04 29 1 -0.03 -0.02 0.05 0.10 -0.03 -0.10 0.04 0.01 -0.08 30 1 0.00 -0.02 0.00 0.02 -0.08 -0.01 -0.08 -0.04 0.07 31 1 0.00 0.00 -0.02 0.02 -0.10 -0.01 -0.01 -0.01 0.07 32 1 -0.03 0.04 0.00 0.07 -0.12 -0.03 0.05 -0.06 0.00 33 8 0.01 0.00 -0.05 -0.01 -0.07 0.04 0.00 -0.03 0.04 34 8 -0.02 -0.01 0.01 0.05 -0.03 -0.04 0.03 -0.03 -0.05 35 8 0.01 -0.07 0.01 0.02 0.05 -0.04 -0.07 0.08 -0.03 36 1 0.01 -0.07 0.04 0.03 0.08 -0.08 -0.04 0.13 -0.08 37 8 -0.03 0.01 0.00 0.10 -0.10 0.02 0.04 -0.02 0.13 38 1 -0.02 0.01 0.00 0.03 -0.06 -0.02 0.04 0.02 0.12 39 6 0.03 0.01 -0.08 -0.04 -0.09 0.05 0.04 -0.01 0.03 40 8 0.05 0.00 -0.12 -0.07 -0.08 0.14 0.08 0.00 -0.15 41 8 0.03 0.02 -0.07 -0.04 -0.11 -0.01 0.05 0.01 0.17 42 6 0.05 -0.02 -0.11 -0.07 -0.04 0.16 0.07 -0.06 -0.27 43 1 0.04 -0.06 -0.09 -0.04 0.02 0.13 -0.02 -0.17 -0.22 44 1 0.06 -0.03 -0.15 -0.10 -0.02 0.22 0.09 -0.09 -0.42 45 1 0.03 0.00 -0.10 -0.07 -0.07 0.15 0.13 0.04 -0.26 46 6 -0.02 -0.01 0.03 0.01 0.03 -0.03 -0.02 0.00 0.00 47 6 0.01 0.04 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 48 6 -0.01 0.03 0.01 0.04 0.02 0.00 0.02 0.07 0.00 49 6 0.00 -0.01 0.02 0.04 0.04 -0.04 0.02 0.10 -0.05 50 6 -0.01 -0.01 0.02 0.02 0.01 -0.03 0.00 0.03 -0.02 51 1 -0.03 0.00 0.05 0.01 0.02 -0.04 -0.01 0.01 0.03 52 1 0.00 0.04 0.01 0.05 0.02 0.01 0.03 0.10 -0.01 53 1 -0.02 -0.03 0.02 0.07 0.08 -0.03 0.05 0.18 -0.03 54 1 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.03 0.02 0.02 55 1 0.05 0.05 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.04 56 8 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 -0.01 -0.01 57 8 -0.02 0.08 0.01 0.03 -0.05 0.03 0.01 -0.07 0.05 58 1 -0.01 0.08 0.01 0.00 -0.05 0.04 -0.03 -0.10 0.05 59 8 -0.05 0.03 0.01 0.08 0.02 0.02 0.06 0.08 0.08 60 1 -0.05 0.06 0.01 0.07 -0.01 0.04 0.05 0.04 0.11 61 8 0.02 -0.02 0.05 0.03 0.05 -0.10 0.00 0.11 -0.17 62 1 0.02 -0.01 0.05 0.03 0.01 -0.11 0.02 0.04 -0.17 63 6 -0.04 -0.05 0.03 0.00 0.05 -0.04 -0.05 -0.03 -0.01 64 8 -0.02 -0.07 0.02 -0.02 0.06 -0.04 -0.09 -0.05 -0.03 65 8 -0.06 -0.06 0.05 0.03 0.06 -0.06 -0.06 -0.03 -0.01 66 6 0.00 -0.07 0.00 -0.03 0.06 -0.02 -0.07 -0.05 -0.04 67 1 0.01 -0.09 -0.01 -0.06 0.08 -0.03 -0.09 -0.07 -0.06 68 1 0.01 -0.06 -0.01 -0.02 0.06 -0.02 -0.03 -0.04 -0.06 69 1 0.01 -0.05 -0.01 -0.04 0.06 0.01 -0.07 -0.03 -0.01 7 8 9 A A A Frequencies -- 51.3935 58.0387 71.9858 Red. masses -- 7.5622 5.9749 7.0701 Frc consts -- 0.0118 0.0119 0.0216 IR Inten -- 0.5544 0.6494 4.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 0.01 0.01 0.07 0.01 0.01 2 6 0.02 0.00 0.02 0.02 0.04 0.04 0.06 0.00 0.05 3 6 0.00 0.01 0.03 0.03 0.02 0.03 0.05 0.01 0.05 4 6 0.01 0.06 0.01 0.01 -0.05 0.01 0.04 0.02 0.02 5 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.05 0.02 0.01 6 1 0.00 0.00 0.03 0.01 0.04 0.04 0.04 0.02 0.06 7 1 -0.01 0.10 0.05 0.02 -0.09 -0.04 0.03 0.02 0.02 8 1 0.01 0.01 0.00 0.02 -0.04 -0.02 0.05 0.04 0.00 9 1 0.04 0.00 0.01 -0.01 0.04 0.05 0.05 0.00 0.05 10 8 0.02 0.01 0.02 0.04 0.03 0.03 0.08 -0.01 0.04 11 8 0.01 -0.03 0.01 0.04 0.09 0.05 0.06 0.01 0.03 12 8 -0.04 0.01 0.04 0.09 0.03 0.01 0.06 0.01 0.06 13 1 -0.10 0.00 0.10 0.14 0.02 -0.03 0.06 0.00 0.05 14 8 0.03 0.10 -0.05 -0.05 -0.08 0.07 0.04 0.02 0.02 15 1 0.04 0.13 -0.05 -0.08 -0.11 0.08 0.03 0.01 0.03 16 6 0.05 -0.04 -0.01 0.06 0.03 -0.01 0.13 0.01 -0.04 17 8 0.06 -0.06 -0.03 0.09 0.02 -0.01 0.20 0.01 -0.02 18 8 0.06 -0.06 -0.02 0.05 0.04 -0.02 0.15 0.00 -0.10 19 6 0.03 -0.04 -0.03 0.08 0.02 0.00 0.17 0.02 0.03 20 1 0.04 -0.03 -0.01 0.08 0.03 0.00 0.18 0.05 0.03 21 1 0.03 -0.06 -0.05 0.08 0.03 0.01 0.16 0.04 0.07 22 1 0.01 -0.03 -0.04 0.08 0.01 0.01 0.16 -0.03 0.05 23 6 0.03 0.02 0.08 0.00 -0.01 -0.04 -0.03 0.02 -0.03 24 6 -0.01 -0.06 0.01 0.01 0.02 -0.01 -0.03 0.01 -0.04 25 6 -0.04 -0.02 -0.01 -0.01 -0.03 0.04 -0.03 -0.01 -0.03 26 6 -0.02 0.06 -0.06 -0.02 -0.04 0.09 -0.03 0.01 -0.02 27 6 0.01 0.05 0.02 0.01 -0.01 0.03 -0.01 0.00 0.00 28 1 0.04 0.06 0.08 -0.02 -0.03 -0.05 -0.07 0.04 -0.05 29 1 -0.10 -0.04 -0.01 0.00 -0.02 0.08 -0.04 0.00 -0.01 30 1 0.01 0.15 -0.07 -0.06 -0.11 0.10 -0.05 0.02 -0.02 31 1 0.01 0.10 0.04 0.00 -0.04 0.03 -0.04 -0.01 0.04 32 1 0.00 -0.08 0.01 0.02 0.07 0.02 -0.05 0.05 -0.04 33 8 0.02 -0.05 0.07 0.03 0.01 -0.06 0.00 0.02 -0.08 34 8 0.00 -0.09 -0.03 0.02 0.01 -0.04 -0.04 0.00 -0.03 35 8 0.03 -0.06 0.02 -0.04 -0.08 0.01 -0.04 -0.03 -0.04 36 1 0.00 -0.10 0.04 -0.02 -0.05 0.02 -0.04 -0.02 -0.03 37 8 -0.10 0.05 -0.18 0.00 -0.01 0.18 -0.05 0.01 -0.02 38 1 -0.09 -0.01 -0.15 0.05 0.03 0.19 0.01 -0.01 0.00 39 6 0.07 0.02 0.15 -0.02 -0.01 -0.06 -0.06 0.00 0.00 40 8 0.11 0.00 0.13 -0.05 -0.02 0.07 -0.09 0.01 0.06 41 8 0.08 0.05 0.23 -0.02 -0.02 -0.18 -0.06 -0.03 -0.01 42 6 0.10 -0.03 0.03 -0.04 0.03 0.17 -0.09 0.06 0.07 43 1 0.03 -0.03 0.01 0.03 0.10 0.14 -0.07 0.13 0.02 44 1 0.11 -0.04 0.02 -0.06 0.05 0.26 -0.12 0.08 0.14 45 1 0.15 -0.04 0.00 -0.09 -0.02 0.17 -0.08 0.00 0.04 46 6 -0.05 0.01 -0.05 -0.01 0.02 -0.03 -0.06 -0.01 -0.01 47 6 0.03 0.10 0.03 0.01 0.02 0.01 -0.06 -0.03 0.00 48 6 0.01 -0.03 0.00 0.02 -0.01 0.00 -0.04 -0.01 0.00 49 6 0.02 -0.10 0.00 0.03 -0.01 -0.02 -0.04 -0.01 -0.02 50 6 -0.02 -0.08 -0.04 0.01 0.01 -0.04 -0.04 0.00 -0.03 51 1 -0.09 0.03 -0.07 -0.01 0.03 -0.01 -0.06 0.01 0.02 52 1 0.04 -0.05 0.04 0.04 -0.02 0.02 -0.03 0.00 0.00 53 1 0.01 -0.15 -0.02 0.04 -0.02 -0.03 -0.03 -0.01 -0.02 54 1 -0.04 -0.11 -0.09 0.01 0.00 -0.06 -0.04 0.00 -0.03 55 1 0.13 0.12 0.09 0.02 0.02 0.03 -0.09 -0.04 0.00 56 8 0.00 0.07 0.01 -0.01 0.03 0.00 -0.06 0.00 0.00 57 8 -0.05 0.23 0.00 0.00 0.04 0.02 -0.04 -0.07 0.00 58 1 -0.04 0.31 0.01 -0.02 0.06 0.03 -0.04 -0.08 0.00 59 8 -0.07 -0.04 -0.10 0.02 -0.01 -0.02 -0.03 -0.01 0.02 60 1 -0.09 0.05 -0.10 0.01 0.00 -0.01 -0.03 -0.02 0.02 61 8 0.05 -0.11 0.04 0.02 -0.01 -0.01 -0.04 -0.01 -0.02 62 1 0.04 -0.10 0.04 0.03 0.00 -0.01 -0.05 0.00 -0.02 63 6 -0.09 0.01 -0.07 -0.05 0.00 -0.05 -0.12 -0.04 -0.03 64 8 -0.16 -0.01 -0.09 -0.21 -0.07 -0.12 0.04 0.03 0.04 65 8 -0.07 0.02 -0.07 0.04 0.04 0.00 -0.31 -0.13 -0.11 66 6 -0.12 0.00 -0.08 -0.23 -0.08 -0.15 0.19 0.08 0.14 67 1 -0.16 -0.01 -0.10 -0.30 -0.11 -0.21 0.29 0.09 0.20 68 1 -0.06 -0.01 -0.09 -0.17 -0.04 -0.20 0.18 -0.03 0.21 69 1 -0.13 0.04 -0.02 -0.24 -0.09 -0.08 0.22 0.19 0.07 10 11 12 A A A Frequencies -- 75.1556 83.6011 87.0000 Red. masses -- 6.5599 7.3518 5.9921 Frc consts -- 0.0218 0.0303 0.0267 IR Inten -- 3.0373 2.4957 3.8905 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 0.01 -0.01 0.03 0.16 0.04 2 6 0.03 -0.06 0.03 -0.04 0.01 -0.01 0.04 0.05 0.08 3 6 0.00 -0.04 0.03 -0.05 0.01 -0.01 -0.03 -0.06 -0.02 4 6 0.01 0.05 0.02 -0.05 0.01 -0.01 0.01 0.01 0.02 5 6 0.02 0.05 0.01 -0.04 0.00 -0.01 0.01 0.10 0.03 6 1 0.00 -0.05 0.04 -0.05 0.01 -0.01 0.00 -0.22 -0.01 7 1 -0.03 0.09 0.05 -0.04 0.00 -0.02 -0.04 -0.01 -0.02 8 1 0.02 0.09 0.00 -0.04 -0.01 -0.02 0.01 0.02 0.01 9 1 0.04 -0.06 0.02 -0.04 0.01 -0.01 0.14 0.03 0.20 10 8 0.04 -0.06 0.03 -0.04 0.02 -0.02 0.02 0.26 0.04 11 8 0.02 -0.08 0.01 -0.03 0.02 0.01 0.02 -0.02 0.04 12 8 -0.06 -0.05 0.06 -0.04 0.01 -0.01 -0.16 -0.04 -0.18 13 1 -0.06 -0.03 0.06 -0.02 0.02 -0.04 -0.23 0.08 -0.15 14 8 0.07 0.08 -0.04 -0.06 0.00 -0.01 0.12 -0.04 0.10 15 1 0.07 0.10 -0.03 -0.06 0.01 -0.01 0.14 -0.13 0.08 16 6 0.08 0.00 -0.03 -0.07 0.01 0.01 0.06 0.00 0.00 17 8 0.12 0.02 0.00 -0.12 0.01 0.00 0.00 -0.09 -0.09 18 8 0.09 -0.01 -0.09 -0.08 0.01 0.05 0.14 -0.12 0.04 19 6 0.12 0.00 0.05 -0.11 0.01 -0.03 -0.14 0.03 -0.17 20 1 0.12 0.01 0.02 -0.11 -0.01 -0.02 -0.09 0.11 -0.03 21 1 0.12 0.04 0.09 -0.10 -0.01 -0.06 -0.16 -0.11 -0.33 22 1 0.14 -0.05 0.07 -0.11 0.04 -0.04 -0.29 0.18 -0.23 23 6 -0.07 0.03 -0.02 -0.02 0.04 0.01 -0.01 -0.02 0.01 24 6 -0.02 0.08 0.00 0.06 0.08 -0.01 0.00 -0.01 0.02 25 6 0.02 0.04 0.01 0.05 0.04 0.03 -0.02 -0.04 0.04 26 6 0.03 0.02 -0.03 0.05 0.02 0.04 -0.01 -0.02 0.02 27 6 -0.01 -0.02 0.01 0.01 0.01 0.02 0.00 -0.02 0.03 28 1 -0.10 0.05 -0.03 -0.07 0.07 -0.01 -0.03 -0.02 0.00 29 1 0.03 0.05 0.05 0.06 0.05 0.06 -0.03 -0.04 0.08 30 1 0.06 0.06 -0.04 0.04 0.00 0.04 0.01 0.00 0.02 31 1 -0.04 -0.05 0.03 0.02 -0.02 0.00 -0.01 -0.03 0.04 32 1 -0.05 0.11 -0.01 0.07 0.11 0.01 0.02 0.02 0.03 33 8 -0.02 0.08 -0.06 0.05 0.08 -0.05 0.01 -0.01 -0.01 34 8 -0.04 0.10 0.06 0.06 0.08 -0.02 0.01 0.00 -0.01 35 8 0.04 0.01 0.02 0.06 0.01 0.02 -0.01 -0.09 0.03 36 1 0.02 -0.02 0.03 0.04 -0.02 0.02 0.01 -0.06 0.06 37 8 0.03 -0.02 -0.10 0.09 0.01 0.08 -0.05 -0.02 -0.02 38 1 0.01 -0.06 -0.09 0.05 0.03 0.05 -0.09 -0.04 -0.03 39 6 -0.11 0.00 0.01 -0.06 0.02 0.05 -0.02 -0.03 0.02 40 8 -0.14 0.05 -0.09 -0.10 0.05 0.01 -0.03 -0.02 0.01 41 8 -0.12 -0.05 0.12 -0.07 -0.04 0.13 -0.02 -0.04 0.04 42 6 -0.15 0.09 -0.15 -0.10 0.11 -0.07 -0.04 0.00 -0.01 43 1 -0.16 0.05 -0.12 -0.13 0.14 -0.10 -0.04 0.00 -0.01 44 1 -0.19 0.09 -0.21 -0.15 0.12 -0.06 -0.05 0.00 -0.02 45 1 -0.10 0.15 -0.14 -0.04 0.10 -0.11 -0.02 0.01 -0.02 46 6 0.03 0.00 0.03 0.06 0.04 -0.02 0.00 0.01 0.00 47 6 0.00 -0.02 -0.02 0.10 0.00 0.05 -0.01 -0.01 -0.02 48 6 -0.04 -0.03 -0.01 0.12 -0.08 0.02 0.00 0.04 0.00 49 6 -0.04 -0.02 0.04 0.11 -0.07 0.01 0.00 0.04 -0.01 50 6 0.00 0.04 0.03 0.10 0.02 -0.05 0.00 0.02 0.00 51 1 0.05 -0.01 0.03 0.03 0.08 0.03 0.00 0.01 0.00 52 1 -0.07 -0.04 -0.02 0.12 -0.13 0.07 0.01 0.07 -0.03 53 1 -0.07 -0.07 0.03 0.14 -0.12 -0.02 -0.01 0.04 -0.01 54 1 0.05 0.07 0.03 0.13 0.02 -0.11 -0.01 0.01 0.01 55 1 0.00 -0.02 -0.03 0.08 0.00 0.12 -0.06 -0.03 -0.05 56 8 0.02 -0.03 -0.01 0.09 0.08 0.03 0.00 0.01 -0.01 57 8 0.00 -0.01 -0.05 0.11 0.00 0.02 0.03 -0.08 -0.01 58 1 0.02 -0.01 -0.06 0.09 0.05 0.03 0.01 -0.10 -0.01 59 8 -0.04 -0.03 -0.04 0.14 -0.10 -0.05 0.01 0.05 0.05 60 1 -0.03 -0.03 -0.07 0.13 -0.09 -0.05 0.02 0.03 0.05 61 8 -0.04 -0.03 0.13 0.08 -0.07 0.09 0.03 0.03 -0.02 62 1 -0.06 0.03 0.14 0.03 0.00 0.08 0.04 0.02 -0.02 63 6 0.07 -0.01 0.05 -0.07 -0.08 -0.06 0.01 0.01 0.00 64 8 -0.01 -0.07 0.00 -0.06 -0.12 -0.08 -0.01 0.01 -0.01 65 8 0.17 0.04 0.12 -0.22 -0.14 -0.07 0.01 0.02 0.00 66 6 -0.12 -0.10 -0.09 0.12 -0.08 -0.06 -0.01 0.01 -0.01 67 1 -0.16 -0.12 -0.12 0.14 -0.14 -0.07 -0.01 0.00 -0.02 68 1 -0.14 -0.02 -0.13 0.20 -0.14 -0.06 -0.01 0.01 -0.02 69 1 -0.13 -0.19 -0.08 0.13 0.05 -0.04 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 96.9222 97.8202 109.3679 Red. masses -- 7.5643 7.0504 7.5718 Frc consts -- 0.0419 0.0397 0.0534 IR Inten -- 0.4453 0.4921 5.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 0.07 0.02 0.05 -0.01 -0.05 2 6 -0.01 0.04 0.02 0.02 0.00 0.02 0.04 0.06 -0.07 3 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 0.10 0.05 -0.07 4 6 -0.02 0.00 0.01 0.02 0.00 0.01 0.10 -0.01 -0.06 5 6 -0.01 0.01 0.00 0.02 0.07 0.02 0.07 -0.07 -0.05 6 1 -0.02 0.05 0.02 0.01 -0.07 -0.01 0.10 0.09 -0.09 7 1 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.14 0.02 -0.01 8 1 -0.02 -0.01 -0.01 0.02 0.08 0.02 0.08 -0.13 -0.03 9 1 0.00 0.03 0.02 0.05 0.00 0.05 0.04 0.05 -0.06 10 8 -0.01 0.05 0.01 0.01 0.06 0.01 0.04 0.07 -0.07 11 8 0.00 0.03 0.01 0.01 -0.03 0.00 0.04 0.07 -0.06 12 8 0.01 0.03 0.02 -0.03 -0.02 -0.05 0.17 0.05 -0.08 13 1 0.04 0.03 0.00 0.00 0.03 -0.10 0.19 0.01 -0.08 14 8 -0.06 -0.02 0.04 0.07 -0.04 0.09 0.08 0.03 -0.13 15 1 -0.07 -0.03 0.04 0.08 -0.11 0.07 0.11 0.10 -0.14 16 6 0.00 0.01 0.00 0.04 0.00 0.00 -0.01 0.02 0.00 17 8 0.01 -0.01 -0.02 0.03 -0.03 -0.03 -0.06 0.02 -0.01 18 8 0.01 0.00 0.00 0.07 -0.05 -0.01 -0.03 0.04 0.05 19 6 -0.03 0.01 -0.03 -0.03 0.02 -0.05 -0.06 0.03 -0.05 20 1 -0.01 0.03 0.02 -0.01 0.05 0.02 -0.05 0.02 -0.03 21 1 -0.03 -0.02 -0.07 -0.03 -0.03 -0.11 -0.05 0.00 -0.08 22 1 -0.08 0.04 -0.04 -0.11 0.07 -0.07 -0.07 0.07 -0.06 23 6 -0.04 0.01 -0.06 0.01 -0.01 0.04 0.02 -0.01 -0.07 24 6 0.00 0.01 -0.09 0.00 -0.02 0.01 -0.01 -0.02 -0.03 25 6 -0.02 -0.02 -0.06 0.06 0.10 -0.09 0.04 -0.03 -0.03 26 6 -0.04 -0.02 0.00 0.05 0.00 0.00 0.03 -0.08 0.04 27 6 -0.03 0.00 0.00 0.01 -0.01 0.01 0.04 -0.03 -0.07 28 1 -0.12 0.04 -0.09 0.08 -0.03 0.07 0.00 0.06 -0.07 29 1 -0.02 -0.01 -0.04 0.17 0.09 -0.25 0.08 -0.02 -0.04 30 1 -0.09 -0.04 0.01 -0.03 -0.05 0.01 -0.03 -0.21 0.05 31 1 -0.04 -0.02 0.01 0.02 -0.01 0.00 0.04 -0.06 -0.09 32 1 -0.02 0.05 -0.09 -0.02 -0.13 -0.05 -0.06 0.00 -0.05 33 8 0.05 0.01 -0.15 -0.06 -0.02 0.12 0.03 -0.02 -0.09 34 8 0.00 -0.02 -0.08 -0.02 0.00 0.06 -0.03 0.00 0.06 35 8 -0.05 -0.05 -0.09 0.00 0.33 -0.06 -0.01 0.00 -0.04 36 1 -0.02 0.01 -0.06 -0.05 0.25 -0.21 -0.01 0.00 -0.07 37 8 -0.01 0.00 0.06 0.19 -0.04 0.12 0.10 -0.03 0.22 38 1 0.02 0.03 0.07 0.11 0.03 0.07 0.10 0.07 0.19 39 6 -0.05 -0.02 0.03 0.01 0.00 -0.04 0.00 -0.06 0.11 40 8 -0.06 -0.01 0.06 0.01 0.01 -0.08 0.00 -0.07 0.18 41 8 -0.05 -0.04 0.10 0.01 0.01 -0.10 0.00 -0.09 0.27 42 6 -0.07 0.03 -0.05 0.02 -0.04 0.02 -0.02 -0.01 -0.07 43 1 -0.12 0.05 -0.08 0.06 -0.05 0.05 -0.13 -0.02 -0.10 44 1 -0.12 0.04 -0.06 0.06 -0.05 0.03 -0.10 0.00 -0.15 45 1 0.01 0.03 -0.09 -0.05 -0.04 0.06 0.14 0.04 -0.13 46 6 0.02 -0.13 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.03 47 6 0.06 0.03 0.06 0.00 0.02 0.03 -0.06 -0.01 -0.04 48 6 0.08 -0.02 0.02 -0.04 -0.12 0.00 -0.10 0.01 -0.02 49 6 0.07 -0.02 -0.02 -0.05 -0.07 0.03 -0.09 0.00 0.02 50 6 0.03 -0.03 -0.03 -0.02 -0.03 0.03 -0.04 0.00 0.05 51 1 0.12 -0.18 0.03 -0.02 -0.01 0.01 -0.04 0.01 0.02 52 1 0.09 -0.04 0.05 -0.07 -0.20 0.06 -0.10 0.04 -0.04 53 1 0.12 0.01 -0.02 -0.02 -0.02 0.04 -0.12 -0.01 0.03 54 1 0.07 0.00 -0.02 -0.02 -0.03 0.02 -0.05 0.00 0.06 55 1 0.29 0.07 0.05 0.10 0.05 0.11 -0.09 -0.02 -0.05 56 8 -0.08 -0.22 -0.03 -0.02 0.00 0.02 -0.01 0.01 0.01 57 8 -0.14 0.29 0.21 -0.08 0.16 -0.02 -0.03 -0.05 -0.09 58 1 -0.14 0.26 0.21 -0.04 0.22 -0.02 0.00 -0.06 -0.10 59 8 0.07 -0.03 -0.03 -0.04 -0.15 -0.15 -0.13 0.02 0.01 60 1 0.02 0.03 0.04 -0.05 -0.10 -0.16 -0.11 0.03 -0.03 61 8 0.04 -0.01 -0.09 -0.14 -0.04 0.00 -0.08 -0.01 0.05 62 1 0.09 -0.05 -0.07 -0.18 -0.03 -0.02 -0.10 0.01 0.04 63 6 0.09 -0.04 0.01 -0.03 -0.02 0.01 -0.02 0.01 0.03 64 8 0.18 0.05 0.08 -0.03 -0.03 0.01 -0.06 0.02 0.03 65 8 0.13 -0.02 -0.03 -0.05 -0.03 0.02 0.00 0.03 0.03 66 6 -0.02 0.01 0.08 0.00 -0.02 0.02 -0.04 0.02 0.04 67 1 -0.03 0.09 0.10 0.00 -0.02 0.02 -0.03 0.02 0.05 68 1 -0.13 0.05 0.10 0.02 -0.03 0.03 -0.05 0.01 0.05 69 1 -0.04 -0.14 0.04 0.00 0.00 0.03 -0.04 0.04 0.03 16 17 18 A A A Frequencies -- 118.6866 120.2394 122.6466 Red. masses -- 3.6451 5.8320 3.3904 Frc consts -- 0.0303 0.0497 0.0300 IR Inten -- 6.2536 10.8406 2.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.03 0.05 -0.01 0.02 -0.02 0.01 2 6 0.02 0.02 0.03 -0.03 -0.01 -0.06 0.01 0.01 0.04 3 6 0.01 0.02 0.03 0.00 0.06 -0.01 0.00 -0.04 -0.01 4 6 -0.01 -0.02 0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 5 6 -0.01 -0.11 0.01 -0.01 0.23 0.01 0.01 -0.10 0.00 6 1 0.00 0.05 0.04 -0.01 0.12 -0.02 0.01 -0.09 0.00 7 1 0.03 -0.01 0.05 -0.05 -0.07 -0.15 0.02 0.05 0.08 8 1 -0.01 -0.19 -0.01 0.00 0.40 0.05 0.01 -0.18 -0.02 9 1 0.08 0.02 0.05 -0.09 0.00 -0.15 0.03 0.00 0.09 10 8 0.00 0.10 0.03 -0.03 -0.15 -0.03 0.02 0.08 0.02 11 8 0.00 -0.04 -0.01 -0.02 0.02 -0.05 0.01 0.02 0.03 12 8 0.04 0.02 0.05 0.03 0.05 0.06 -0.03 -0.03 -0.07 13 1 -0.04 -0.03 0.15 0.16 0.04 -0.06 -0.10 0.00 -0.01 14 8 -0.09 0.01 -0.04 0.00 -0.10 0.25 0.04 0.06 -0.13 15 1 -0.10 0.07 -0.03 -0.02 -0.29 0.23 0.05 0.14 -0.12 16 6 0.02 0.01 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.02 17 8 0.16 -0.11 -0.07 -0.06 0.03 -0.02 -0.08 0.07 0.07 18 8 -0.06 0.12 0.06 0.06 -0.09 -0.08 0.04 -0.04 0.00 19 6 -0.08 0.06 0.05 0.00 -0.02 -0.03 0.10 -0.04 -0.03 20 1 0.05 0.21 0.45 -0.02 -0.07 -0.05 -0.02 -0.12 -0.43 21 1 0.01 -0.10 -0.20 0.03 0.01 -0.01 -0.05 0.10 0.21 22 1 -0.51 0.20 -0.02 0.04 -0.02 -0.02 0.49 -0.19 0.03 23 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.06 -0.01 -0.01 0.00 24 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 25 6 0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.03 -0.01 0.01 26 6 -0.01 -0.01 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 0.02 27 6 -0.02 -0.02 -0.01 -0.02 0.00 -0.05 -0.01 0.00 0.02 28 1 -0.03 -0.02 -0.02 -0.05 0.02 -0.07 -0.01 -0.01 0.00 29 1 0.00 -0.01 -0.06 -0.02 -0.02 -0.05 -0.03 -0.01 0.00 30 1 -0.01 0.02 -0.04 -0.04 -0.04 -0.03 -0.04 -0.01 0.03 31 1 -0.03 -0.03 0.00 -0.02 -0.01 -0.05 -0.02 0.01 0.03 32 1 -0.02 -0.03 -0.04 -0.04 0.00 -0.06 0.00 -0.01 0.01 33 8 -0.02 -0.02 -0.03 0.01 -0.01 -0.09 -0.01 -0.01 0.00 34 8 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.02 35 8 0.00 0.01 -0.04 -0.02 -0.03 -0.06 -0.05 0.00 0.00 36 1 0.00 0.02 -0.05 -0.01 -0.01 -0.05 -0.04 0.02 -0.01 37 8 0.00 -0.02 -0.06 -0.01 0.00 0.01 -0.04 0.00 0.04 38 1 -0.02 -0.03 -0.07 0.05 0.02 0.02 -0.05 0.01 0.03 39 6 -0.01 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 40 8 0.00 -0.03 0.01 0.05 -0.05 0.10 0.00 0.00 0.00 41 8 -0.01 -0.01 -0.02 0.02 0.02 0.05 0.00 0.00 -0.01 42 6 0.00 -0.04 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 43 1 -0.01 -0.05 0.00 -0.04 -0.07 -0.05 0.00 -0.01 0.01 44 1 0.00 -0.04 -0.01 0.02 -0.05 -0.08 0.01 -0.01 0.01 45 1 0.00 -0.04 0.00 0.11 -0.03 -0.06 -0.01 -0.02 0.01 46 6 -0.02 0.05 -0.01 -0.03 0.07 -0.01 -0.03 0.05 -0.02 47 6 0.00 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.05 48 6 0.01 -0.02 0.02 0.00 -0.02 0.03 0.01 -0.04 0.02 49 6 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 50 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 51 1 -0.06 0.07 -0.03 -0.09 0.10 -0.04 -0.06 0.07 -0.03 52 1 0.01 -0.05 0.05 0.00 -0.04 0.05 0.01 -0.08 0.06 53 1 0.02 -0.01 0.01 0.02 -0.02 0.01 0.05 0.03 0.00 54 1 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.02 -0.03 55 1 -0.04 0.01 0.08 -0.08 0.01 0.09 -0.02 0.02 0.10 56 8 0.02 0.11 0.04 0.03 0.15 0.05 0.00 0.09 0.03 57 8 0.04 -0.02 -0.01 0.05 -0.05 -0.03 0.01 0.01 0.02 58 1 0.01 0.04 0.01 0.02 0.03 0.00 -0.03 0.08 0.05 59 8 0.02 -0.03 -0.01 0.01 -0.03 0.00 0.06 -0.06 -0.03 60 1 0.02 -0.04 -0.01 0.02 -0.03 0.00 0.05 -0.06 -0.01 61 8 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.04 0.01 -0.04 62 1 -0.05 0.01 0.00 -0.06 0.01 0.01 -0.04 0.00 -0.05 63 6 0.00 0.03 0.02 0.00 0.04 0.03 0.00 0.02 0.01 64 8 0.11 0.01 0.03 0.16 0.02 0.04 0.17 0.02 0.04 65 8 -0.03 0.01 0.07 -0.05 0.02 0.09 -0.06 0.00 0.06 66 6 -0.02 -0.03 -0.07 -0.04 -0.04 -0.09 -0.05 -0.04 -0.08 67 1 -0.07 -0.04 -0.10 -0.11 -0.05 -0.13 -0.11 -0.04 -0.12 68 1 -0.06 0.06 -0.11 -0.10 0.09 -0.15 -0.12 0.09 -0.14 69 1 -0.04 -0.14 -0.06 -0.07 -0.20 -0.08 -0.08 -0.22 -0.08 19 20 21 A A A Frequencies -- 126.8677 135.2792 141.0986 Red. masses -- 4.8200 4.6741 5.8666 Frc consts -- 0.0457 0.0504 0.0688 IR Inten -- 0.3320 0.7978 2.2667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 0.00 -0.03 -0.01 0.00 0.03 2 6 -0.05 -0.06 -0.02 0.01 0.00 -0.04 0.00 -0.02 0.05 3 6 -0.02 -0.10 -0.05 0.04 0.03 -0.02 -0.05 -0.03 0.03 4 6 0.03 0.02 -0.01 0.03 0.01 -0.03 -0.05 -0.01 0.03 5 6 -0.01 0.06 0.02 0.03 0.04 -0.02 -0.03 -0.04 0.02 6 1 0.01 -0.18 -0.06 0.03 0.07 -0.03 -0.05 -0.08 0.04 7 1 -0.03 0.08 0.04 0.03 -0.01 -0.05 -0.04 0.00 0.04 8 1 0.00 0.16 0.05 0.03 0.09 -0.01 -0.04 -0.08 -0.01 9 1 -0.16 -0.07 -0.03 -0.02 0.00 -0.08 0.05 -0.02 0.08 10 8 -0.03 -0.17 -0.02 0.02 -0.05 -0.04 -0.01 0.05 0.04 11 8 -0.01 0.07 0.02 0.01 0.02 -0.02 -0.01 -0.05 0.03 12 8 -0.12 -0.09 -0.13 0.08 0.02 0.01 -0.10 -0.03 0.01 13 1 0.02 0.04 -0.30 0.12 -0.01 -0.02 -0.14 0.00 0.03 14 8 0.21 0.06 -0.07 0.04 -0.02 0.02 -0.06 0.01 -0.01 15 1 0.25 0.05 -0.09 0.04 -0.05 0.01 -0.08 0.03 0.01 16 6 -0.02 -0.03 -0.01 0.00 0.01 -0.02 0.00 0.00 0.02 17 8 0.12 -0.09 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.03 18 8 -0.07 0.04 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.01 19 6 -0.03 -0.01 0.13 -0.05 0.03 -0.01 0.03 -0.02 0.00 20 1 0.07 0.07 0.45 -0.01 0.03 0.16 0.00 -0.03 -0.09 21 1 0.09 -0.08 -0.03 0.02 -0.03 -0.12 -0.01 0.01 0.05 22 1 -0.37 0.05 0.09 -0.21 0.10 -0.04 0.11 -0.05 0.01 23 6 -0.01 0.03 -0.02 0.05 0.01 0.07 -0.02 0.02 -0.02 24 6 0.00 0.05 0.00 0.01 -0.02 0.09 0.02 0.06 -0.04 25 6 -0.03 0.00 0.04 0.01 0.00 0.07 0.07 0.05 -0.03 26 6 -0.03 0.00 0.06 0.03 0.00 0.02 0.06 0.01 0.00 27 6 -0.01 0.03 0.01 0.04 0.01 0.00 0.00 -0.01 0.03 28 1 -0.04 0.01 -0.03 0.14 0.02 0.10 -0.09 -0.01 -0.04 29 1 -0.03 0.01 0.08 0.00 -0.01 0.07 0.08 0.06 -0.02 30 1 -0.05 -0.06 0.07 0.06 -0.01 0.02 0.03 0.03 0.00 31 1 -0.01 0.02 0.01 0.06 0.03 -0.02 -0.01 -0.04 0.04 32 1 0.00 0.09 0.03 0.05 -0.05 0.09 -0.01 0.07 -0.05 33 8 0.02 0.04 -0.05 -0.02 -0.02 0.15 0.03 0.06 -0.08 34 8 0.00 0.04 -0.01 0.02 -0.03 0.01 0.00 0.08 0.02 35 8 -0.05 -0.04 0.02 0.05 0.01 0.10 0.08 0.04 -0.03 36 1 -0.03 -0.01 0.03 0.03 -0.03 0.09 0.04 -0.02 -0.04 37 8 -0.02 0.03 0.13 0.00 0.02 0.01 0.14 -0.03 0.01 38 1 0.02 0.04 0.13 0.02 0.02 0.02 0.05 -0.01 -0.02 39 6 0.03 0.04 0.00 0.00 0.00 0.02 0.02 0.03 -0.01 40 8 0.06 0.01 0.05 -0.07 0.08 -0.14 0.08 -0.05 0.17 41 8 0.03 0.07 -0.02 -0.01 -0.07 0.06 0.03 0.10 -0.12 42 6 0.05 0.00 0.01 -0.05 0.08 0.06 0.07 -0.04 -0.07 43 1 0.02 0.00 0.00 0.06 0.14 0.06 -0.06 -0.07 -0.10 44 1 0.05 0.00 0.00 -0.03 0.10 0.17 0.03 -0.05 -0.15 45 1 0.08 0.00 -0.01 -0.17 0.02 0.09 0.21 -0.01 -0.13 46 6 0.00 0.01 0.00 -0.01 -0.02 -0.03 0.03 -0.04 0.00 47 6 -0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.01 -0.03 -0.06 48 6 0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.03 0.05 -0.03 49 6 0.00 0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 0.01 50 6 0.01 0.03 -0.01 -0.01 -0.02 -0.02 0.03 0.02 -0.02 51 1 0.02 0.01 0.01 0.01 -0.03 -0.03 0.07 -0.05 0.04 52 1 0.00 -0.03 0.01 0.01 0.06 -0.04 0.01 0.14 -0.08 53 1 0.02 0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.12 -0.02 54 1 0.01 0.03 -0.02 -0.03 -0.03 -0.02 0.08 0.05 -0.02 55 1 0.01 0.01 0.02 -0.02 -0.02 -0.06 -0.01 -0.03 -0.13 56 8 -0.02 0.00 0.00 -0.04 -0.05 -0.04 -0.01 -0.09 -0.04 57 8 -0.02 0.02 0.03 -0.03 -0.02 0.01 -0.01 -0.04 -0.03 58 1 -0.03 0.02 0.03 -0.05 -0.03 0.02 0.01 -0.10 -0.05 59 8 0.04 -0.02 -0.02 -0.04 0.04 0.03 -0.12 0.09 0.07 60 1 0.03 -0.03 -0.01 -0.04 0.04 0.04 -0.11 0.11 0.03 61 8 -0.02 0.02 -0.01 0.04 -0.02 -0.02 0.07 -0.05 0.14 62 1 -0.01 0.03 0.00 0.10 -0.05 0.00 0.03 0.02 0.14 63 6 -0.01 0.00 0.00 -0.01 -0.02 -0.04 -0.01 -0.03 -0.04 64 8 0.03 0.00 0.00 0.18 0.06 0.04 0.10 0.07 0.03 65 8 -0.03 -0.01 0.00 -0.11 -0.06 -0.09 -0.10 -0.07 -0.14 66 6 -0.01 -0.01 -0.02 -0.18 -0.03 -0.07 -0.19 0.00 -0.02 67 1 -0.01 0.00 -0.02 -0.25 0.05 -0.09 -0.21 0.08 -0.01 68 1 -0.03 0.01 -0.02 -0.34 0.13 -0.11 -0.34 0.10 -0.03 69 1 -0.01 -0.05 -0.02 -0.22 -0.32 -0.11 -0.21 -0.23 -0.08 22 23 24 A A A Frequencies -- 150.1933 158.9134 163.6068 Red. masses -- 5.1986 3.2949 2.1301 Frc consts -- 0.0691 0.0490 0.0336 IR Inten -- 2.9923 3.7218 0.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.02 0.01 0.01 2 6 0.02 0.00 -0.02 -0.03 0.04 -0.02 -0.01 0.02 -0.03 3 6 0.03 0.02 0.00 0.00 0.02 -0.03 0.00 0.03 -0.02 4 6 0.02 0.00 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 5 6 0.03 0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 6 1 0.03 0.06 -0.01 0.02 0.01 -0.04 0.01 0.03 -0.03 7 1 0.03 -0.02 -0.03 0.03 0.00 0.01 0.03 -0.01 -0.01 8 1 0.03 0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.01 0.03 9 1 0.02 0.00 -0.04 -0.04 0.04 -0.03 0.02 0.03 -0.03 10 8 0.02 -0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.04 -0.01 11 8 0.01 -0.02 -0.02 -0.02 0.05 -0.02 -0.02 -0.01 -0.04 12 8 0.08 0.01 0.03 0.01 0.03 -0.06 0.00 0.03 -0.02 13 1 0.04 -0.04 0.08 0.02 0.05 -0.08 -0.01 0.03 -0.01 14 8 0.01 -0.02 0.01 0.03 0.00 0.02 -0.01 -0.01 0.03 15 1 0.01 -0.03 0.00 0.06 0.00 0.00 0.01 -0.02 0.02 16 6 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 17 8 -0.02 0.02 -0.01 0.10 -0.07 -0.02 0.09 -0.07 -0.03 18 8 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.01 19 6 -0.02 0.02 -0.03 -0.01 0.00 0.06 -0.04 0.01 0.04 20 1 0.00 0.00 0.05 -0.05 0.20 -0.28 -0.09 0.24 -0.40 21 1 0.03 -0.02 -0.11 -0.29 0.14 0.38 -0.39 0.17 0.43 22 1 -0.08 0.09 -0.06 0.23 -0.28 0.17 0.29 -0.32 0.17 23 6 0.01 -0.02 0.03 0.01 0.00 0.03 -0.01 -0.01 -0.02 24 6 -0.01 0.03 0.11 -0.02 -0.04 0.02 0.00 0.02 0.01 25 6 0.00 0.00 0.12 -0.03 0.01 -0.01 0.02 0.00 0.02 26 6 0.02 -0.01 0.01 -0.03 0.02 0.00 0.02 -0.02 -0.01 27 6 0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 -0.03 28 1 0.07 -0.03 0.06 0.06 0.00 0.05 0.00 0.00 -0.01 29 1 0.01 0.01 0.15 -0.02 0.00 -0.07 0.02 0.00 0.04 30 1 0.12 0.02 0.00 -0.04 0.00 0.00 0.04 -0.04 -0.01 31 1 0.02 -0.02 -0.02 0.01 0.05 -0.02 0.00 -0.03 -0.05 32 1 0.05 0.03 0.14 0.00 -0.07 0.01 0.01 0.01 0.01 33 8 -0.06 0.01 0.11 -0.03 -0.03 0.08 -0.03 0.00 0.00 34 8 0.02 0.06 0.03 0.00 -0.09 -0.01 0.00 0.06 0.00 35 8 0.04 0.01 0.15 -0.02 0.09 0.01 0.04 -0.03 0.02 36 1 0.04 0.01 0.16 -0.04 0.05 -0.03 0.03 -0.03 0.04 37 8 -0.05 -0.01 -0.09 -0.03 0.03 0.02 0.03 -0.02 0.00 38 1 -0.03 -0.07 -0.07 -0.03 0.05 0.02 0.00 -0.01 -0.01 39 6 -0.01 -0.03 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.01 40 8 0.01 -0.09 0.24 -0.06 -0.01 0.09 0.03 -0.02 -0.04 41 8 -0.01 0.00 -0.12 -0.03 -0.03 -0.08 0.01 0.00 0.07 42 6 -0.03 -0.03 -0.19 -0.08 0.05 -0.13 0.04 -0.06 0.07 43 1 -0.25 -0.12 -0.21 -0.18 0.03 -0.15 0.08 -0.06 0.08 44 1 -0.12 -0.04 -0.40 -0.14 0.05 -0.21 0.08 -0.07 0.10 45 1 0.25 0.10 -0.28 0.08 0.10 -0.18 -0.04 -0.08 0.10 46 6 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.02 -0.02 47 6 -0.04 -0.01 -0.01 0.05 0.01 0.01 -0.03 -0.01 -0.01 48 6 0.00 -0.02 -0.03 0.02 0.01 0.03 0.00 0.01 -0.02 49 6 -0.02 0.08 -0.02 0.03 -0.06 0.01 -0.01 0.03 -0.01 50 6 -0.01 0.07 -0.01 0.00 -0.08 0.01 -0.01 0.05 -0.02 51 1 0.05 0.01 0.03 -0.04 -0.02 -0.05 0.03 0.01 0.01 52 1 -0.06 -0.10 0.00 0.07 0.07 0.01 -0.02 -0.02 -0.01 53 1 0.00 0.10 -0.02 0.04 -0.05 0.01 -0.01 -0.01 -0.02 54 1 -0.03 0.07 0.01 0.00 -0.09 0.00 0.00 0.05 -0.03 55 1 -0.01 0.00 0.00 0.04 0.01 0.01 -0.03 -0.01 -0.02 56 8 -0.08 -0.04 -0.04 0.07 0.02 0.03 -0.06 -0.03 -0.04 57 8 -0.07 0.02 0.05 0.06 0.00 -0.01 -0.04 -0.01 0.04 58 1 -0.08 -0.01 0.05 0.05 0.04 0.00 -0.05 -0.04 0.03 59 8 0.12 -0.06 -0.10 -0.06 0.04 0.08 0.05 -0.01 -0.03 60 1 0.12 -0.10 -0.06 -0.06 0.07 0.08 0.05 -0.03 -0.02 61 8 -0.07 0.08 -0.05 0.07 -0.06 -0.03 0.00 0.02 0.05 62 1 0.02 0.06 -0.01 0.05 -0.09 -0.04 0.00 0.06 0.06 63 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 64 8 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 65 8 -0.04 -0.02 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 66 6 0.01 -0.03 -0.03 0.01 0.00 -0.01 0.02 -0.01 -0.02 67 1 0.04 -0.03 -0.01 -0.03 -0.01 -0.04 0.05 0.00 0.00 68 1 0.00 -0.03 -0.02 0.06 0.01 -0.03 -0.01 -0.02 -0.01 69 1 0.02 -0.03 -0.05 0.01 0.01 0.04 0.03 0.00 -0.06 25 26 27 A A A Frequencies -- 170.6086 180.0335 189.2466 Red. masses -- 4.1404 3.9724 5.0597 Frc consts -- 0.0710 0.0759 0.1068 IR Inten -- 4.5524 7.6536 4.8445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.07 0.00 0.06 0.01 0.02 -0.02 2 6 -0.01 0.02 0.00 -0.04 0.09 -0.04 -0.01 -0.04 0.03 3 6 0.02 0.01 -0.01 0.01 0.07 -0.04 0.03 -0.05 0.03 4 6 0.02 -0.01 0.01 0.02 0.01 0.03 0.02 -0.03 -0.02 5 6 0.00 -0.03 0.02 -0.04 -0.04 0.07 0.02 0.01 -0.02 6 1 0.02 0.01 -0.01 0.04 0.04 -0.07 0.00 0.03 0.03 7 1 0.03 0.00 0.03 0.09 -0.01 0.04 -0.03 0.01 0.01 8 1 0.00 -0.05 0.04 -0.03 -0.11 0.10 0.02 0.04 -0.01 9 1 0.00 0.02 0.01 0.00 0.09 -0.05 -0.04 -0.05 0.06 10 8 -0.02 0.03 0.01 -0.09 0.08 0.01 0.01 -0.02 0.00 11 8 -0.02 0.01 -0.02 -0.07 0.03 -0.08 -0.01 0.00 0.02 12 8 0.04 0.01 -0.03 0.00 0.09 -0.13 0.14 -0.06 0.10 13 1 0.03 0.00 -0.01 -0.06 0.12 -0.08 0.15 -0.16 0.11 14 8 0.04 0.00 -0.02 -0.01 0.01 0.04 0.12 -0.01 -0.06 15 1 0.06 0.02 -0.03 0.05 0.03 0.01 0.12 0.00 -0.06 16 6 0.00 0.00 0.00 -0.02 -0.03 0.03 0.01 0.04 -0.03 17 8 -0.02 0.04 0.03 0.04 0.00 0.07 -0.02 0.03 -0.05 18 8 0.03 -0.03 -0.04 0.01 -0.06 -0.07 0.02 0.03 -0.03 19 6 0.08 -0.03 -0.01 0.17 -0.10 0.09 -0.08 0.08 -0.11 20 1 0.11 -0.19 0.27 0.20 -0.28 0.39 -0.09 0.14 -0.21 21 1 0.31 -0.12 -0.26 0.44 -0.16 -0.15 -0.18 0.06 -0.07 22 1 -0.12 0.19 -0.09 -0.05 0.09 0.01 0.00 0.06 -0.10 23 6 -0.04 0.00 0.00 -0.02 -0.02 -0.04 -0.10 0.00 -0.02 24 6 -0.03 0.00 0.00 -0.01 0.00 0.02 -0.05 0.05 0.01 25 6 -0.02 0.02 -0.01 0.00 0.00 0.02 -0.07 0.04 0.03 26 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.08 0.00 0.01 27 6 -0.03 0.00 -0.02 -0.03 -0.01 -0.07 -0.08 0.00 0.01 28 1 0.01 0.01 0.02 0.02 0.00 -0.02 -0.11 0.00 -0.02 29 1 0.00 0.02 -0.03 0.00 0.00 0.01 -0.04 0.04 0.00 30 1 -0.04 -0.04 0.00 0.04 -0.04 -0.02 -0.07 -0.01 0.02 31 1 -0.03 -0.01 -0.03 0.00 -0.02 -0.11 -0.11 -0.02 0.04 32 1 0.01 -0.04 0.01 0.01 0.00 0.03 -0.01 0.05 0.04 33 8 -0.09 -0.01 0.06 -0.05 -0.01 0.01 -0.09 0.02 -0.01 34 8 -0.03 0.03 -0.04 0.00 0.02 0.02 -0.03 0.05 -0.02 35 8 0.02 0.06 0.02 0.01 0.03 0.04 -0.09 0.10 0.03 36 1 -0.02 -0.01 -0.01 0.01 0.03 0.04 -0.08 0.11 0.00 37 8 0.03 0.00 0.06 -0.02 0.00 -0.02 -0.09 0.01 0.01 38 1 0.01 0.03 0.04 -0.07 0.02 -0.04 0.00 -0.03 0.05 39 6 -0.03 0.01 0.00 -0.02 -0.03 0.00 -0.08 0.00 0.00 40 8 0.00 -0.02 0.00 -0.01 -0.04 -0.01 0.00 -0.06 -0.03 41 8 -0.02 0.03 0.01 -0.02 -0.03 0.05 -0.07 0.07 0.03 42 6 0.00 -0.07 0.00 -0.01 -0.08 0.03 0.01 -0.24 0.06 43 1 -0.02 -0.09 0.01 0.00 -0.11 0.05 -0.01 -0.37 0.14 44 1 0.04 -0.09 -0.01 0.03 -0.09 0.02 0.14 -0.29 -0.05 45 1 -0.01 -0.08 0.01 -0.05 -0.08 0.05 -0.09 -0.19 0.12 46 6 -0.05 0.03 -0.09 0.05 -0.03 0.04 0.06 -0.04 0.02 47 6 -0.05 -0.02 0.02 0.06 0.01 -0.02 0.09 0.01 -0.01 48 6 0.01 0.02 0.02 0.02 0.01 -0.01 0.05 0.02 0.01 49 6 0.02 -0.06 -0.02 0.02 0.04 0.02 0.04 0.00 0.03 50 6 -0.03 0.00 -0.09 0.03 0.01 0.04 0.04 0.01 0.01 51 1 -0.02 0.01 -0.10 0.04 -0.02 0.05 0.05 -0.03 0.03 52 1 0.07 0.08 0.01 -0.02 -0.02 -0.01 0.04 0.03 -0.01 53 1 0.02 -0.16 -0.06 0.01 0.05 0.03 0.04 -0.01 0.02 54 1 -0.03 -0.02 -0.15 0.05 0.04 0.07 0.09 0.04 0.02 55 1 -0.07 -0.02 0.02 0.07 0.01 -0.03 0.11 0.01 -0.02 56 8 -0.10 0.00 -0.05 0.07 -0.02 0.01 0.09 -0.02 0.01 57 8 -0.05 -0.04 0.13 0.05 0.02 -0.05 0.09 0.03 -0.03 58 1 -0.18 0.00 0.18 0.14 -0.04 -0.09 0.16 -0.02 -0.06 59 8 -0.04 0.05 0.10 0.07 -0.01 -0.05 0.04 0.02 0.02 60 1 -0.06 0.06 0.15 0.08 -0.03 -0.07 0.05 0.02 0.00 61 8 0.10 -0.08 0.12 0.01 0.04 0.00 0.04 0.00 0.05 62 1 0.04 -0.01 0.11 0.02 0.03 0.00 0.00 0.03 0.03 63 6 0.01 0.02 -0.06 0.01 -0.02 0.01 0.02 -0.03 -0.01 64 8 0.05 -0.04 -0.10 -0.03 0.02 0.04 -0.01 0.02 0.01 65 8 0.06 0.05 0.03 -0.02 -0.04 -0.06 0.00 -0.04 -0.09 66 6 0.16 -0.02 -0.12 -0.08 0.01 0.05 -0.05 0.01 0.02 67 1 0.20 -0.07 -0.11 -0.09 0.04 0.05 -0.09 0.02 0.00 68 1 0.18 -0.05 -0.11 -0.10 0.02 0.05 -0.02 0.02 0.01 69 1 0.17 0.06 -0.14 -0.08 -0.03 0.05 -0.06 -0.01 0.07 28 29 30 A A A Frequencies -- 208.0833 213.4742 220.7691 Red. masses -- 1.2702 3.2369 5.1120 Frc consts -- 0.0324 0.0869 0.1468 IR Inten -- 0.6422 1.5843 1.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.02 -0.03 0.12 -0.04 -0.06 2 6 0.01 0.00 -0.01 0.03 0.01 -0.01 0.06 0.03 0.01 3 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.04 -0.01 4 6 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 0.04 -0.03 5 6 0.00 0.00 0.00 0.03 0.02 -0.03 0.07 0.04 -0.07 6 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.01 -0.08 8 1 0.00 0.00 -0.01 0.03 0.04 -0.06 0.06 0.10 -0.13 9 1 0.01 0.00 -0.01 0.01 0.02 -0.04 -0.02 0.03 -0.06 10 8 0.01 0.00 0.00 0.06 -0.04 -0.02 0.13 -0.10 -0.03 11 8 0.01 0.00 0.00 0.05 0.02 0.01 0.09 0.08 0.07 12 8 -0.01 0.01 -0.01 -0.07 0.03 -0.05 -0.10 0.05 -0.12 13 1 -0.03 0.01 0.00 -0.08 0.09 -0.06 0.00 0.21 -0.27 14 8 -0.02 0.00 0.01 -0.08 0.00 0.02 -0.12 0.02 0.01 15 1 -0.02 0.00 0.01 -0.12 0.00 0.04 -0.24 0.01 0.06 16 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.06 -0.03 0.02 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.02 18 8 0.00 0.00 0.01 0.00 0.01 0.07 0.02 0.02 0.14 19 6 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.01 -0.02 0.06 20 1 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.01 -0.02 0.08 21 1 0.00 0.00 0.02 0.01 0.00 0.06 0.01 0.00 0.07 22 1 0.00 -0.01 0.01 0.00 -0.04 0.05 -0.03 -0.04 0.07 23 6 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.01 -0.01 0.03 24 6 0.00 0.02 0.02 -0.01 0.05 0.05 0.01 -0.04 -0.04 25 6 0.00 0.00 0.03 -0.01 0.02 0.08 -0.02 0.01 -0.07 26 6 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.04 0.04 -0.01 27 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.02 0.03 28 1 -0.02 0.00 -0.03 -0.05 -0.01 -0.08 0.05 -0.01 0.04 29 1 0.02 0.01 0.03 0.04 0.02 0.04 -0.02 0.00 -0.12 30 1 0.03 0.00 0.00 0.07 0.00 0.01 -0.08 0.06 -0.01 31 1 0.00 -0.02 -0.01 0.00 -0.04 0.01 -0.01 0.04 0.08 32 1 -0.01 0.05 0.03 -0.03 0.15 0.08 0.03 -0.12 -0.06 33 8 0.02 0.02 -0.04 0.06 0.04 -0.11 -0.04 -0.04 0.08 34 8 0.00 0.01 0.02 -0.01 0.01 0.03 0.01 0.01 -0.04 35 8 0.00 0.02 0.04 0.00 0.13 0.12 -0.04 0.02 -0.09 36 1 0.00 0.02 0.02 -0.02 0.09 0.05 -0.04 0.03 -0.10 37 8 0.00 -0.01 -0.02 -0.04 -0.02 -0.05 -0.06 0.05 -0.01 38 1 -0.01 -0.02 -0.02 -0.04 -0.06 -0.04 0.00 0.03 0.02 39 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 -0.04 0.01 40 8 0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.04 -0.04 -0.01 41 8 0.00 -0.01 0.01 -0.01 -0.05 0.04 -0.04 -0.07 -0.01 42 6 0.01 -0.01 0.01 0.01 -0.08 0.04 -0.04 -0.12 0.00 43 1 0.02 -0.01 0.02 0.03 -0.12 0.08 -0.07 -0.29 0.11 44 1 0.01 -0.01 0.02 0.03 -0.09 0.00 0.02 -0.17 -0.19 45 1 0.00 -0.02 0.02 -0.03 -0.04 0.07 -0.06 0.01 0.06 46 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 47 6 0.00 -0.01 0.01 0.01 0.00 0.03 -0.01 0.01 -0.04 48 6 -0.01 -0.01 0.01 0.00 -0.02 0.03 0.01 0.04 -0.04 49 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 0.03 0.01 50 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 51 1 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 0.03 52 1 0.00 0.01 0.00 0.03 0.02 0.02 -0.03 0.00 -0.03 53 1 0.01 0.02 0.00 0.04 0.02 0.01 -0.04 -0.05 -0.01 54 1 0.01 0.00 0.01 0.01 -0.03 -0.01 0.00 0.04 0.00 55 1 0.01 0.00 0.01 0.03 0.00 0.05 -0.04 0.00 -0.07 56 8 0.00 -0.01 0.01 0.02 0.02 0.02 -0.03 -0.02 -0.03 57 8 -0.01 0.01 0.01 0.01 0.02 0.02 -0.01 -0.02 0.00 58 1 -0.03 0.04 0.02 -0.05 0.11 0.06 0.05 -0.14 -0.05 59 8 -0.04 0.00 0.03 -0.07 0.00 0.08 0.08 0.02 -0.07 60 1 -0.04 0.01 0.04 -0.08 0.03 0.09 0.10 -0.02 -0.10 61 8 -0.04 0.00 -0.03 -0.06 -0.01 -0.09 0.09 0.01 0.17 62 1 -0.02 -0.02 -0.03 0.01 -0.07 -0.06 -0.06 0.13 0.13 63 6 0.01 0.00 -0.01 0.01 0.01 -0.03 -0.01 0.00 0.02 64 8 0.02 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.01 0.03 65 8 0.00 0.00 -0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 66 6 0.03 0.00 -0.02 0.03 -0.01 -0.06 -0.02 0.00 0.04 67 1 -0.41 -0.14 -0.36 0.38 0.08 0.20 -0.17 -0.03 -0.07 68 1 0.53 0.07 -0.25 -0.38 -0.05 0.11 0.14 0.02 -0.03 69 1 -0.04 0.07 0.53 0.08 -0.04 -0.51 -0.05 0.01 0.22 31 32 33 A A A Frequencies -- 233.0078 237.1261 243.9574 Red. masses -- 1.1959 5.6163 3.9364 Frc consts -- 0.0383 0.1861 0.1380 IR Inten -- 2.8956 16.6895 3.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 6 1 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 8 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.03 9 1 0.00 -0.01 0.00 0.01 0.02 -0.03 0.02 0.02 -0.03 10 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.02 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 12 8 -0.01 -0.01 0.01 0.01 0.03 -0.03 0.01 0.03 -0.06 13 1 -0.03 -0.01 0.03 0.04 0.04 -0.06 0.15 0.11 -0.22 14 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 0.02 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 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 0.01 0.00 0.00 0.01 0.01 0.00 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 20 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 21 1 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 23 6 0.00 -0.01 -0.02 0.01 -0.01 0.07 -0.07 0.05 0.04 24 6 -0.01 0.00 0.01 0.04 -0.01 -0.03 -0.01 0.04 -0.01 25 6 -0.02 0.00 0.01 0.02 -0.02 -0.06 0.03 0.02 0.00 26 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.05 0.03 -0.01 27 6 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 28 1 0.01 -0.01 -0.02 0.08 -0.01 0.09 -0.06 0.09 0.05 29 1 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.11 30 1 -0.01 -0.02 0.00 -0.01 0.03 0.00 0.03 0.04 -0.01 31 1 -0.01 0.00 0.00 0.02 0.01 0.01 -0.03 -0.03 0.02 32 1 0.00 0.01 0.02 0.05 -0.15 -0.08 -0.01 0.01 -0.02 33 8 0.00 -0.01 -0.01 -0.07 -0.02 0.14 -0.07 0.04 0.05 34 8 0.00 0.00 -0.01 0.02 0.11 0.08 -0.02 0.00 -0.02 35 8 -0.02 0.06 0.02 -0.10 -0.17 -0.18 0.12 -0.14 0.01 36 1 -0.02 0.05 -0.01 -0.02 -0.02 -0.10 0.10 -0.17 0.10 37 8 -0.03 0.00 0.00 -0.02 0.01 -0.03 0.12 0.00 0.02 38 1 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.12 0.00 0.02 39 6 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.09 0.07 0.03 40 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 41 8 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.09 0.14 0.00 42 6 0.01 0.01 -0.03 -0.01 -0.03 -0.03 -0.03 -0.17 -0.03 43 1 -0.04 0.47 -0.39 -0.06 0.20 -0.21 -0.16 0.03 -0.22 44 1 0.02 0.10 0.53 0.03 0.01 0.25 0.13 -0.17 0.26 45 1 0.04 -0.49 -0.24 0.01 -0.28 -0.14 -0.06 -0.49 -0.15 46 6 0.00 0.00 0.00 0.11 0.00 0.03 -0.03 0.00 -0.01 47 6 0.00 0.00 -0.01 0.06 -0.02 0.05 0.00 0.00 0.01 48 6 0.00 0.01 -0.01 -0.01 -0.04 0.07 0.00 -0.03 0.00 49 6 0.00 0.01 0.00 -0.03 0.02 0.05 0.01 -0.04 -0.04 50 6 0.00 0.01 0.00 0.05 0.07 0.05 -0.01 -0.04 -0.03 51 1 0.00 0.00 0.00 0.15 -0.03 0.03 -0.06 0.02 -0.01 52 1 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.01 0.01 53 1 -0.01 -0.01 0.00 0.03 0.07 0.06 0.04 0.01 -0.03 54 1 -0.01 0.00 -0.01 0.09 0.11 0.09 0.01 -0.04 -0.07 55 1 -0.01 0.00 -0.02 0.13 -0.01 0.07 -0.01 0.00 0.04 56 8 0.00 0.00 -0.01 0.06 -0.04 0.04 0.01 0.04 0.02 57 8 0.00 0.00 0.00 0.02 0.06 0.03 0.01 -0.01 -0.03 58 1 0.02 -0.04 -0.01 0.02 0.13 0.05 -0.02 0.08 0.00 59 8 0.02 0.01 -0.02 -0.07 -0.01 0.14 -0.04 -0.02 0.01 60 1 0.03 0.00 -0.02 -0.08 0.01 0.14 -0.06 0.01 0.02 61 8 0.02 0.00 0.04 -0.22 0.08 0.04 0.01 -0.04 -0.17 62 1 -0.01 0.03 0.03 -0.21 0.13 0.06 0.17 -0.17 -0.13 63 6 0.00 0.00 0.01 0.05 0.00 -0.05 -0.02 -0.01 0.02 64 8 0.00 0.00 0.01 0.01 -0.01 -0.08 -0.01 0.00 0.03 65 8 0.01 0.00 0.01 0.00 -0.03 -0.15 0.02 0.01 0.06 66 6 -0.01 0.00 0.01 0.05 -0.01 -0.15 -0.02 0.00 0.08 67 1 -0.02 0.00 0.00 0.17 -0.03 -0.08 -0.04 0.04 0.09 68 1 0.01 0.00 0.00 -0.07 0.01 -0.12 -0.02 -0.03 0.10 69 1 -0.01 0.00 0.03 0.07 -0.01 -0.30 -0.03 0.00 0.10 34 35 36 A A A Frequencies -- 259.5114 271.5153 276.1021 Red. masses -- 4.6518 2.0870 3.7782 Frc consts -- 0.1846 0.0906 0.1697 IR Inten -- 3.8177 24.0299 5.5430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.02 -0.02 -0.04 0.00 -0.02 0.00 2 6 -0.05 0.04 0.07 -0.02 0.00 -0.03 -0.02 -0.01 0.00 3 6 -0.02 0.00 0.04 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 4 6 -0.04 -0.02 0.02 0.02 0.01 0.00 0.00 -0.01 0.02 5 6 -0.09 0.01 0.05 0.03 0.00 -0.03 0.00 -0.02 0.01 6 1 -0.07 0.01 0.08 0.02 0.02 -0.06 0.01 -0.03 -0.01 7 1 -0.06 0.02 0.06 0.01 -0.01 -0.02 0.00 0.00 0.02 8 1 -0.08 0.04 0.08 0.03 -0.05 -0.04 0.00 -0.04 0.00 9 1 -0.10 0.03 0.07 -0.04 -0.01 0.01 -0.08 -0.02 0.05 10 8 -0.06 -0.02 0.09 0.00 0.06 -0.06 -0.01 0.00 0.00 11 8 0.00 0.09 0.11 0.00 0.06 -0.01 0.01 0.11 -0.01 12 8 0.11 0.03 -0.04 -0.05 -0.03 0.07 -0.06 -0.05 0.06 13 1 0.46 0.13 -0.42 -0.52 -0.23 0.59 -0.26 -0.13 0.28 14 8 0.06 0.02 -0.04 0.04 -0.03 0.05 0.01 -0.01 0.02 15 1 0.09 0.04 -0.05 0.15 -0.06 -0.01 0.07 0.00 -0.01 16 6 -0.05 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.04 0.00 -0.09 -0.03 0.01 -0.01 0.00 0.01 -0.02 19 6 -0.02 0.01 -0.03 0.02 -0.02 0.03 0.00 0.02 -0.02 20 1 -0.02 0.01 -0.05 0.02 -0.04 0.06 0.00 0.02 -0.02 21 1 -0.04 0.00 -0.03 0.05 -0.01 0.03 -0.01 0.00 -0.04 22 1 -0.01 0.01 -0.03 0.00 -0.03 0.04 0.00 0.04 -0.03 23 6 0.06 -0.02 0.04 0.04 0.01 0.01 0.02 0.03 -0.02 24 6 0.10 0.00 -0.01 0.04 0.02 -0.01 -0.03 -0.05 -0.01 25 6 0.06 0.02 -0.02 0.01 0.02 0.00 0.03 0.00 -0.04 26 6 0.04 0.09 0.02 0.01 0.03 0.02 0.03 0.07 -0.03 27 6 0.03 0.03 0.11 0.03 0.03 -0.01 0.02 0.07 -0.02 28 1 -0.02 -0.05 0.01 0.05 0.01 0.01 0.01 0.05 -0.02 29 1 0.03 0.01 -0.05 0.01 0.02 0.02 -0.05 -0.02 -0.05 30 1 0.04 0.21 0.01 0.02 0.02 0.01 -0.02 0.06 -0.03 31 1 0.05 0.05 0.11 0.04 0.04 -0.03 0.02 0.07 -0.03 32 1 0.07 0.01 -0.02 0.07 0.00 0.00 -0.12 -0.03 -0.05 33 8 0.14 0.00 -0.04 0.02 0.02 0.03 0.04 -0.02 -0.05 34 8 0.08 0.01 0.00 0.05 0.04 -0.04 -0.05 -0.09 0.10 35 8 0.05 0.03 -0.03 -0.01 -0.01 -0.03 0.13 -0.03 0.01 36 1 0.04 0.00 -0.04 -0.01 -0.01 -0.03 0.10 -0.08 0.06 37 8 -0.02 0.06 -0.12 -0.01 0.05 0.02 0.05 0.11 0.05 38 1 0.15 -0.07 -0.02 -0.20 0.11 -0.06 -0.05 0.19 -0.01 39 6 0.01 -0.08 0.01 0.00 -0.02 0.00 -0.02 0.01 0.00 40 8 -0.03 -0.05 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.00 41 8 0.00 -0.16 -0.04 -0.01 -0.06 -0.01 -0.03 -0.04 -0.01 42 6 -0.03 -0.14 -0.01 -0.01 -0.07 0.00 -0.04 -0.11 -0.01 43 1 -0.07 -0.08 -0.07 -0.05 -0.08 -0.01 -0.11 -0.11 -0.04 44 1 0.05 -0.15 0.09 0.03 -0.08 0.00 0.06 -0.13 0.03 45 1 -0.05 -0.26 -0.04 -0.03 -0.10 -0.01 -0.06 -0.19 -0.03 46 6 0.01 0.04 0.00 0.01 0.03 -0.01 -0.02 -0.05 0.04 47 6 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 48 6 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 -0.04 0.04 0.02 49 6 0.00 -0.01 -0.02 0.02 -0.03 -0.04 -0.05 0.05 0.06 50 6 0.04 0.03 -0.02 0.04 0.03 -0.05 -0.06 -0.07 0.11 51 1 0.04 0.04 0.04 0.02 0.04 0.03 -0.02 -0.07 -0.03 52 1 0.02 0.00 -0.01 0.05 0.01 -0.01 -0.11 -0.02 0.02 53 1 0.00 -0.02 -0.02 0.04 -0.04 -0.05 -0.09 0.09 0.10 54 1 0.02 0.01 -0.04 0.05 0.03 -0.07 -0.10 -0.07 0.16 55 1 -0.06 -0.02 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.03 56 8 -0.04 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.04 0.02 57 8 -0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 58 1 -0.10 0.02 0.04 -0.12 0.13 0.07 0.19 -0.25 -0.11 59 8 -0.07 0.00 -0.01 -0.05 0.00 0.01 0.07 0.00 -0.03 60 1 -0.07 0.03 -0.03 -0.08 0.04 0.04 0.12 -0.07 -0.10 61 8 -0.03 0.00 0.01 -0.02 -0.02 -0.01 0.03 0.04 -0.02 62 1 -0.03 0.03 0.02 -0.03 0.02 -0.01 0.08 -0.06 -0.02 63 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 65 8 -0.02 0.01 0.05 0.00 0.00 0.04 -0.02 0.02 -0.06 66 6 -0.01 0.00 0.02 -0.03 -0.01 0.08 0.06 0.02 -0.17 67 1 -0.02 0.01 0.02 -0.05 0.04 0.08 0.11 -0.10 -0.19 68 1 0.00 -0.01 0.02 -0.02 -0.05 0.10 0.05 0.11 -0.22 69 1 -0.01 -0.01 0.03 -0.03 -0.02 0.10 0.08 0.05 -0.23 37 38 39 A A A Frequencies -- 285.6190 290.5499 299.2889 Red. masses -- 3.9018 1.3358 3.2637 Frc consts -- 0.1875 0.0664 0.1722 IR Inten -- 19.8628 195.9015 42.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.09 0.00 0.01 -0.01 0.00 0.09 -0.02 2 6 0.01 0.03 0.02 0.00 0.00 0.01 0.03 -0.04 0.03 3 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 -0.03 -0.08 0.01 4 6 -0.04 0.02 -0.08 -0.01 0.00 -0.01 -0.06 -0.01 -0.06 5 6 -0.01 0.11 -0.10 -0.01 0.02 -0.01 -0.04 0.08 -0.04 6 1 -0.09 0.07 0.01 -0.02 0.00 0.01 -0.09 -0.04 0.06 7 1 -0.13 0.01 -0.13 -0.03 0.00 -0.02 -0.12 0.00 -0.07 8 1 -0.02 0.07 -0.14 -0.01 0.02 -0.02 -0.04 0.06 -0.07 9 1 0.07 0.03 0.04 0.00 0.00 0.02 0.06 -0.06 0.15 10 8 0.03 0.14 -0.05 0.00 0.02 0.00 0.01 0.12 0.01 11 8 0.00 -0.06 0.08 0.00 0.00 0.01 0.01 0.01 -0.07 12 8 0.12 0.03 -0.01 0.02 0.00 0.00 -0.01 -0.11 0.13 13 1 -0.02 -0.12 0.17 0.02 -0.02 0.00 0.51 0.00 -0.42 14 8 0.09 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 15 1 0.10 -0.14 -0.02 -0.02 -0.02 0.01 -0.23 -0.07 0.04 16 6 -0.04 -0.04 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 -0.03 -0.04 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 18 8 -0.07 -0.01 0.03 -0.01 0.00 0.01 0.02 -0.03 0.07 19 6 0.05 -0.13 0.17 0.01 -0.02 0.02 0.03 -0.08 0.10 20 1 0.04 -0.19 0.23 0.01 -0.03 0.03 0.03 -0.11 0.14 21 1 0.17 0.00 0.25 0.03 0.00 0.04 0.11 0.00 0.15 22 1 -0.02 -0.27 0.21 0.00 -0.04 0.03 0.00 -0.15 0.13 23 6 -0.03 0.00 0.07 -0.01 0.00 0.00 0.03 0.00 -0.06 24 6 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.00 25 6 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 26 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.03 -0.05 27 6 0.00 -0.03 0.10 0.00 0.00 0.01 0.00 0.03 -0.09 28 1 -0.12 0.01 0.03 -0.02 0.01 0.00 0.10 -0.01 -0.04 29 1 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 0.00 30 1 0.00 0.06 0.03 -0.01 0.01 0.00 -0.01 -0.06 -0.04 31 1 -0.01 -0.04 0.11 -0.01 0.00 0.02 0.00 0.04 -0.09 32 1 -0.02 0.02 0.00 -0.04 -0.01 -0.01 0.01 -0.01 0.00 33 8 0.06 0.01 -0.04 0.01 -0.01 -0.02 -0.06 0.00 0.03 34 8 0.00 -0.05 0.01 -0.02 -0.02 0.04 -0.01 0.03 -0.02 35 8 -0.05 0.02 -0.01 0.01 0.00 0.00 0.07 -0.01 0.02 36 1 -0.04 0.04 -0.04 0.00 -0.01 -0.01 0.05 -0.03 0.07 37 8 0.02 -0.07 -0.04 0.01 0.00 0.00 -0.05 0.11 0.05 38 1 -0.03 -0.13 -0.04 0.01 0.00 0.00 0.24 0.13 0.14 39 6 -0.03 0.03 0.03 -0.01 0.01 0.00 0.03 -0.03 -0.04 40 8 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 41 8 -0.02 0.08 -0.02 0.00 0.01 0.00 0.02 -0.08 0.01 42 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 43 1 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 44 1 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 -0.01 45 1 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.03 0.01 46 6 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 47 6 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.01 0.00 0.01 48 6 -0.01 0.01 0.01 -0.01 0.02 -0.04 0.01 -0.01 0.01 49 6 0.00 0.01 0.02 -0.03 0.02 0.01 0.01 0.00 -0.01 50 6 -0.01 -0.02 0.03 -0.02 -0.02 0.03 0.00 0.02 -0.02 51 1 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.01 0.00 52 1 -0.02 0.00 0.02 -0.06 0.01 -0.06 0.02 0.00 0.01 53 1 -0.02 0.01 0.02 -0.07 0.02 0.02 0.03 0.00 -0.01 54 1 -0.03 -0.03 0.03 -0.03 -0.02 0.05 0.02 0.02 -0.03 55 1 -0.01 0.01 -0.01 -0.02 -0.02 -0.05 0.02 0.00 0.03 56 8 -0.02 -0.02 0.01 0.04 0.02 -0.01 0.00 0.01 0.00 57 8 -0.02 0.01 0.01 0.01 -0.03 0.00 0.01 0.01 -0.01 58 1 0.26 -0.33 -0.15 -0.58 0.64 0.34 0.07 -0.03 -0.04 59 8 0.00 0.01 -0.03 0.07 0.01 -0.01 -0.01 -0.01 0.03 60 1 0.06 -0.01 -0.15 -0.05 0.00 0.27 0.00 -0.01 0.01 61 8 0.03 0.00 0.01 0.01 0.01 0.02 -0.03 0.00 -0.02 62 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.01 63 6 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 64 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 65 8 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.01 0.00 66 6 0.02 0.01 -0.06 -0.01 0.00 0.01 -0.01 -0.01 0.03 67 1 0.04 -0.04 -0.07 -0.01 0.00 0.01 -0.02 0.02 0.03 68 1 0.02 0.05 -0.08 -0.01 -0.01 0.01 -0.01 -0.02 0.04 69 1 0.03 0.02 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.04 40 41 42 A A A Frequencies -- 322.6734 327.1309 329.9456 Red. masses -- 3.3060 1.9919 2.9591 Frc consts -- 0.2028 0.1256 0.1898 IR Inten -- 6.1598 71.5658 31.2055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.05 0.01 -0.01 0.04 0.02 2 6 -0.03 0.03 0.05 -0.01 -0.01 -0.01 0.01 -0.03 -0.04 3 6 -0.03 -0.01 0.02 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 4 6 -0.05 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 5 6 -0.03 0.05 -0.02 -0.02 0.04 0.00 -0.01 0.01 0.01 6 1 -0.05 -0.02 0.05 -0.02 0.00 -0.01 0.01 0.01 -0.04 7 1 -0.09 -0.01 -0.02 -0.03 -0.04 -0.03 0.02 -0.04 -0.02 8 1 -0.03 0.09 -0.04 -0.02 0.08 -0.01 -0.01 0.03 0.01 9 1 -0.12 0.02 0.06 -0.02 -0.01 -0.01 0.06 -0.02 -0.07 10 8 0.02 -0.03 0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.02 11 8 0.02 0.15 0.08 -0.01 0.00 -0.01 -0.02 -0.10 -0.04 12 8 0.04 0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.18 -0.09 0.22 0.01 -0.04 0.02 0.08 0.01 -0.08 14 8 -0.01 -0.02 -0.02 -0.08 -0.03 -0.02 -0.08 -0.02 -0.01 15 1 0.56 0.10 -0.27 0.77 0.19 -0.39 0.67 0.17 -0.33 16 6 0.01 0.00 -0.01 0.02 0.02 0.02 0.01 0.02 0.03 17 8 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.01 18 8 0.01 0.00 0.03 0.05 -0.02 0.06 0.04 -0.02 0.04 19 6 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.00 20 1 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.00 21 1 0.00 0.01 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 22 1 0.00 -0.03 0.02 0.01 0.00 0.01 0.01 0.02 0.00 23 6 -0.02 -0.04 -0.06 0.00 0.00 -0.01 0.02 0.02 0.05 24 6 -0.05 0.00 -0.01 0.00 0.01 0.00 0.03 -0.03 0.00 25 6 -0.01 0.02 -0.03 0.00 0.01 0.00 0.00 -0.03 0.01 26 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 27 6 -0.05 0.00 0.03 0.00 0.00 -0.01 0.04 0.00 -0.01 28 1 0.01 -0.10 -0.04 0.01 -0.01 0.00 -0.03 0.07 0.03 29 1 -0.04 0.01 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.01 30 1 -0.03 0.10 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.01 31 1 -0.08 -0.03 0.06 0.00 0.00 -0.02 0.05 0.03 -0.03 32 1 -0.05 -0.04 -0.03 0.00 0.00 -0.01 0.05 0.02 0.03 33 8 -0.09 -0.01 0.02 -0.02 0.01 0.01 0.08 -0.01 -0.03 34 8 -0.06 0.03 0.01 0.00 0.02 0.03 0.05 -0.05 -0.07 35 8 0.07 -0.02 0.01 -0.02 -0.01 -0.02 0.00 0.03 0.03 36 1 0.05 -0.07 0.05 -0.01 0.01 -0.02 0.00 0.02 0.01 37 8 0.09 -0.07 -0.06 -0.01 0.00 0.00 -0.05 0.05 0.05 38 1 -0.05 -0.11 -0.09 0.00 0.00 0.00 0.01 0.10 0.05 39 6 0.03 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.04 40 8 0.03 -0.06 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 41 8 0.03 -0.05 0.03 0.00 -0.01 0.00 -0.02 0.04 -0.03 42 6 0.03 0.07 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.01 43 1 0.10 0.10 0.02 0.01 0.01 0.00 -0.08 -0.08 -0.01 44 1 -0.07 0.10 0.01 -0.01 0.01 0.01 0.05 -0.08 -0.02 45 1 0.05 0.12 0.02 0.01 0.01 0.00 -0.04 -0.09 -0.01 46 6 -0.03 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 0.00 47 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.01 48 6 -0.01 -0.02 0.02 0.01 0.02 -0.01 -0.01 -0.04 -0.01 49 6 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 50 6 -0.05 0.00 -0.03 0.02 -0.01 0.02 0.02 0.02 -0.02 51 1 -0.05 0.00 -0.06 0.02 0.00 0.02 0.00 0.00 0.02 52 1 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.02 -0.02 53 1 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.01 -0.03 54 1 -0.04 0.00 -0.03 0.03 0.00 0.01 -0.01 0.01 0.00 55 1 0.06 0.01 0.06 -0.04 0.00 -0.05 0.04 -0.01 0.04 56 8 -0.01 0.02 -0.02 0.02 0.00 0.01 -0.02 -0.02 -0.01 57 8 -0.01 0.06 -0.09 0.04 -0.06 0.10 -0.06 0.06 -0.12 58 1 0.20 -0.02 -0.18 -0.14 -0.02 0.17 0.06 0.11 -0.16 59 8 0.09 -0.02 0.12 -0.08 0.02 -0.11 0.07 -0.03 0.12 60 1 0.07 -0.10 0.21 -0.05 0.10 -0.22 0.03 -0.11 0.27 61 8 -0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.03 0.01 0.06 62 1 0.03 -0.01 0.01 0.09 -0.07 -0.02 -0.16 0.12 0.03 63 6 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 64 8 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.02 65 8 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.03 66 6 -0.02 -0.02 0.06 0.01 0.00 -0.02 0.00 0.01 -0.02 67 1 -0.05 0.05 0.06 0.02 -0.02 -0.02 0.01 -0.01 -0.02 68 1 -0.01 -0.07 0.08 0.00 0.02 -0.03 0.00 0.03 -0.03 69 1 -0.02 -0.03 0.10 0.01 0.01 -0.03 0.01 0.02 -0.03 43 44 45 A A A Frequencies -- 335.6649 344.4797 348.9715 Red. masses -- 4.2521 2.7314 5.2046 Frc consts -- 0.2823 0.1910 0.3734 IR Inten -- 4.0761 159.7383 9.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.09 -0.03 -0.02 0.06 0.03 2 6 0.01 0.00 -0.01 0.06 0.02 0.02 -0.02 -0.03 -0.05 3 6 0.00 0.01 0.00 0.03 0.04 0.03 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.05 0.03 0.03 -0.01 -0.02 -0.01 5 6 0.00 -0.01 0.00 0.05 -0.07 -0.01 -0.02 0.03 0.02 6 1 0.01 0.00 -0.01 0.06 0.00 0.02 -0.01 0.02 -0.04 7 1 0.01 -0.01 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.05 -0.20 -0.02 -0.02 0.08 0.04 9 1 0.03 0.00 -0.02 0.11 0.02 0.02 0.01 -0.02 -0.06 10 8 0.00 0.00 0.00 0.04 0.06 0.00 -0.04 -0.02 -0.02 11 8 0.00 -0.03 0.00 0.05 -0.04 0.02 -0.04 -0.08 -0.04 12 8 -0.01 0.01 0.00 -0.11 0.03 0.08 0.05 -0.02 -0.03 13 1 0.03 0.02 -0.03 0.30 0.24 -0.39 -0.06 -0.09 0.10 14 8 -0.01 0.00 0.01 0.02 -0.01 0.10 -0.03 0.00 -0.05 15 1 0.14 0.03 -0.06 0.61 0.06 -0.18 -0.30 -0.01 0.08 16 6 0.00 0.00 0.00 -0.04 -0.05 -0.06 0.01 0.03 0.04 17 8 0.00 0.00 0.00 -0.05 0.01 -0.01 0.04 -0.01 0.01 18 8 0.00 0.00 -0.01 -0.11 0.04 -0.12 0.06 -0.03 0.06 19 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 20 1 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.03 0.00 21 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 22 1 0.00 0.01 0.00 -0.02 -0.03 0.00 0.01 0.03 0.00 23 6 0.00 0.01 0.03 0.01 0.00 -0.01 0.05 0.02 0.03 24 6 0.00 -0.07 0.00 -0.01 0.03 0.01 0.01 0.08 0.04 25 6 0.02 -0.05 -0.01 0.00 0.02 0.00 0.01 0.06 0.02 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.03 27 6 0.02 0.01 0.01 0.02 -0.01 0.00 0.04 0.01 0.00 28 1 -0.05 0.06 0.00 0.02 -0.01 0.00 0.04 0.01 0.03 29 1 0.00 -0.06 -0.06 0.03 0.03 0.01 0.08 0.08 0.06 30 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.06 0.00 0.03 31 1 0.02 0.00 0.00 0.00 -0.01 0.03 0.08 0.05 -0.03 32 1 -0.05 -0.03 0.00 -0.04 0.01 -0.01 -0.11 0.08 -0.03 33 8 0.06 -0.05 -0.06 -0.02 0.03 0.02 0.07 0.10 0.02 34 8 -0.01 -0.05 0.06 -0.04 0.04 0.06 -0.06 0.09 0.24 35 8 0.04 0.02 0.03 -0.04 0.00 -0.03 -0.17 -0.02 -0.13 36 1 0.04 0.01 0.03 -0.03 0.01 -0.04 -0.14 0.05 -0.19 37 8 -0.02 0.04 0.02 -0.03 0.01 0.00 -0.02 0.03 0.00 38 1 0.01 0.07 0.02 0.19 -0.04 0.08 -0.08 0.03 -0.03 39 6 -0.02 0.03 0.03 0.00 -0.01 -0.01 0.02 -0.02 0.00 40 8 -0.02 0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 41 8 -0.02 0.05 -0.02 0.00 -0.01 0.00 0.01 -0.08 -0.01 42 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.04 0.00 43 1 -0.07 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 44 1 0.03 -0.05 -0.03 0.00 0.00 0.00 0.03 -0.05 0.00 45 1 -0.04 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.06 0.00 46 6 -0.01 0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.03 -0.05 47 6 0.00 0.06 0.05 0.00 0.00 -0.01 -0.04 0.01 -0.01 48 6 -0.02 0.05 0.04 0.00 0.01 0.00 -0.03 0.02 0.00 49 6 -0.04 0.04 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.02 50 6 -0.06 -0.01 -0.01 -0.02 -0.02 0.01 -0.05 -0.05 0.03 51 1 -0.05 0.04 -0.18 -0.02 0.00 -0.02 -0.03 0.02 -0.09 52 1 -0.03 0.02 0.06 -0.02 0.00 -0.01 -0.06 0.01 -0.01 53 1 -0.01 0.04 0.00 -0.02 -0.02 0.01 -0.09 -0.05 0.03 54 1 -0.13 -0.04 0.02 -0.01 -0.02 -0.01 -0.05 -0.07 -0.02 55 1 -0.06 0.05 0.03 0.00 0.00 0.00 -0.02 0.01 0.01 56 8 -0.01 0.11 0.01 -0.01 0.00 -0.01 -0.04 0.03 -0.02 57 8 0.03 -0.01 0.10 0.00 0.00 -0.01 -0.05 0.03 -0.05 58 1 0.17 -0.30 0.00 0.01 0.00 -0.02 0.12 -0.09 -0.14 59 8 0.00 0.04 -0.04 0.03 0.00 0.01 0.11 0.01 0.06 60 1 0.06 0.03 -0.18 0.02 -0.02 0.05 0.09 -0.09 0.16 61 8 -0.09 0.06 0.06 0.04 -0.03 -0.03 0.15 -0.08 -0.09 62 1 -0.14 0.13 0.06 0.16 -0.11 0.00 0.42 -0.31 -0.02 63 6 0.07 -0.06 -0.13 0.00 0.00 0.00 0.00 0.00 -0.05 64 8 0.08 -0.10 -0.16 0.00 0.00 -0.01 0.03 -0.03 -0.07 65 8 0.08 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 66 6 -0.06 -0.09 0.19 0.00 0.00 0.01 -0.02 -0.03 0.05 67 1 -0.14 0.19 0.24 -0.01 0.01 0.00 -0.06 0.07 0.06 68 1 -0.06 -0.30 0.31 0.00 -0.01 0.01 0.00 -0.10 0.09 69 1 -0.08 -0.16 0.30 0.00 0.00 0.02 -0.03 -0.05 0.11 46 47 48 A A A Frequencies -- 369.2991 372.8592 384.0792 Red. masses -- 5.1706 6.7018 7.7489 Frc consts -- 0.4155 0.5489 0.6735 IR Inten -- 3.3875 41.6634 2.8279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 2 6 0.04 -0.01 0.05 -0.05 0.03 -0.02 0.00 0.01 0.01 3 6 -0.01 0.02 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.01 4 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.04 -0.02 0.07 0.00 0.01 -0.04 0.00 0.00 0.01 7 1 -0.05 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 8 1 -0.02 0.04 -0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 9 1 0.13 0.02 -0.05 -0.18 0.00 0.07 -0.01 0.01 0.02 10 8 0.02 -0.04 0.05 -0.01 0.03 -0.04 0.01 0.00 0.01 11 8 0.00 -0.18 0.05 0.01 0.24 0.00 0.00 0.03 0.00 12 8 0.08 0.07 -0.12 -0.06 -0.06 0.10 0.00 0.00 0.00 13 1 -0.29 -0.04 0.28 0.16 -0.01 -0.14 -0.01 0.01 0.00 14 8 0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 15 1 0.00 -0.02 0.01 -0.06 -0.02 0.02 0.02 -0.01 0.00 16 6 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 18 8 -0.03 0.02 -0.03 0.03 -0.01 0.03 0.00 0.00 0.00 19 6 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.02 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 -0.03 0.01 0.02 0.03 -0.01 0.00 0.00 0.00 23 6 -0.07 -0.06 0.01 -0.04 -0.02 -0.03 -0.05 -0.03 -0.03 24 6 0.02 -0.07 -0.04 0.10 -0.17 0.00 0.05 0.01 -0.02 25 6 0.06 -0.03 -0.08 0.13 -0.15 -0.01 0.03 -0.01 -0.01 26 6 -0.02 0.02 -0.01 0.07 -0.11 0.05 0.00 -0.03 0.01 27 6 -0.04 -0.03 0.04 0.01 -0.04 -0.05 -0.03 -0.03 -0.01 28 1 -0.14 -0.07 -0.02 -0.04 0.09 -0.03 -0.02 -0.03 -0.02 29 1 0.01 -0.06 -0.14 0.20 -0.18 -0.18 0.05 -0.01 -0.02 30 1 -0.08 0.00 -0.01 0.11 -0.09 0.05 0.01 -0.04 0.01 31 1 -0.08 -0.06 0.10 0.01 -0.17 -0.11 -0.04 -0.07 -0.01 32 1 0.00 -0.12 -0.08 0.10 -0.21 -0.01 0.12 -0.03 0.00 33 8 -0.05 -0.08 -0.06 -0.03 -0.20 -0.06 -0.07 -0.02 0.02 34 8 -0.01 0.12 0.10 0.08 0.09 0.18 0.08 0.03 -0.07 35 8 0.18 0.05 0.01 0.00 0.08 -0.02 0.04 0.02 -0.01 36 1 0.12 -0.07 0.04 0.02 0.11 -0.14 0.02 -0.02 -0.08 37 8 -0.16 0.19 0.11 -0.11 -0.08 -0.08 -0.07 0.01 0.00 38 1 -0.26 0.40 0.02 0.12 -0.23 0.04 -0.01 0.01 0.03 39 6 0.00 -0.04 0.00 -0.05 0.07 0.04 -0.02 -0.01 -0.02 40 8 0.02 -0.05 -0.02 -0.04 0.08 0.00 0.01 -0.04 -0.01 41 8 0.00 0.02 -0.01 -0.04 0.20 0.01 -0.02 0.05 0.02 42 6 0.02 0.07 0.00 -0.05 0.02 -0.01 0.01 0.04 0.00 43 1 0.09 0.10 0.01 -0.09 -0.02 0.00 0.06 0.07 0.00 44 1 -0.08 0.10 0.01 0.00 0.00 -0.04 -0.05 0.06 0.02 45 1 0.04 0.11 0.01 -0.05 0.02 -0.01 0.02 0.05 0.01 46 6 0.02 0.03 0.00 0.04 0.07 -0.01 0.11 0.01 0.10 47 6 0.03 -0.01 -0.01 0.01 -0.02 -0.03 -0.22 -0.06 0.12 48 6 0.02 -0.02 -0.01 0.03 -0.03 -0.03 -0.14 0.00 0.07 49 6 0.02 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.10 -0.02 50 6 0.01 0.04 -0.01 0.05 0.03 0.00 0.10 0.05 0.05 51 1 0.05 0.02 0.03 0.09 0.05 0.03 0.17 -0.03 0.08 52 1 0.02 0.00 -0.02 0.05 0.01 -0.05 -0.11 -0.10 0.18 53 1 0.03 -0.02 0.00 0.03 -0.04 0.00 -0.09 0.11 0.00 54 1 0.04 0.04 -0.05 0.01 -0.01 -0.06 0.15 0.13 0.14 55 1 0.05 -0.01 0.00 0.04 -0.02 0.00 -0.24 -0.06 0.10 56 8 -0.01 -0.02 -0.04 -0.04 -0.04 -0.08 0.04 0.06 0.31 57 8 0.02 0.00 0.00 -0.01 0.01 -0.02 -0.24 -0.02 -0.13 58 1 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.18 0.23 -0.10 59 8 -0.02 -0.01 0.01 -0.01 -0.01 0.04 -0.07 -0.06 -0.04 60 1 -0.02 0.01 0.00 -0.02 0.00 0.06 0.00 -0.11 -0.18 61 8 0.00 -0.02 -0.07 0.02 -0.04 -0.04 0.27 0.04 -0.04 62 1 0.27 -0.14 0.03 0.29 -0.14 0.06 0.01 0.00 -0.18 63 6 -0.01 0.01 0.01 -0.01 0.04 0.01 0.08 -0.01 -0.04 64 8 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.05 -0.06 -0.08 65 8 -0.03 0.01 0.04 -0.06 0.02 0.07 0.05 -0.02 -0.13 66 6 0.00 0.01 0.00 -0.02 0.01 0.01 0.03 -0.07 0.01 67 1 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.04 0.03 0.05 68 1 0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.13 0.06 69 1 0.00 0.02 0.01 -0.02 0.01 0.03 0.03 -0.09 0.00 49 50 51 A A A Frequencies -- 396.2908 439.7489 448.9676 Red. masses -- 4.8983 4.8976 5.9151 Frc consts -- 0.4532 0.5580 0.7025 IR Inten -- 14.0304 5.9758 11.3231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.06 -0.02 0.16 0.01 0.01 -0.11 0.01 2 6 0.13 -0.04 0.10 -0.08 -0.03 -0.09 0.00 -0.06 -0.03 3 6 0.13 -0.08 0.06 0.11 -0.01 -0.05 -0.02 -0.10 -0.07 4 6 0.07 0.01 0.03 0.20 -0.03 0.07 -0.04 0.09 0.01 5 6 0.01 0.09 0.07 0.18 -0.03 0.07 0.01 0.18 0.02 6 1 0.13 -0.21 0.10 0.29 0.01 -0.23 0.00 -0.09 -0.10 7 1 0.06 0.01 0.03 0.26 -0.04 0.09 -0.11 0.10 -0.02 8 1 0.03 0.24 0.21 0.20 0.04 0.21 0.00 0.20 -0.01 9 1 0.13 -0.05 0.14 -0.14 -0.05 -0.06 0.00 -0.09 0.09 10 8 0.01 -0.04 0.16 -0.04 0.02 -0.14 -0.01 0.12 -0.10 11 8 0.12 0.04 -0.04 -0.03 0.03 0.08 0.08 0.04 0.05 12 8 0.05 -0.07 -0.09 -0.04 -0.06 0.03 0.12 -0.13 -0.06 13 1 -0.32 -0.08 0.29 0.06 0.02 -0.10 0.08 -0.27 0.01 14 8 -0.15 0.04 -0.03 -0.11 0.02 -0.01 -0.12 0.09 0.05 15 1 -0.07 0.22 -0.04 -0.11 0.22 0.02 -0.05 0.14 0.02 16 6 -0.09 0.04 -0.06 -0.06 0.10 -0.01 -0.03 -0.12 0.09 17 8 -0.09 -0.02 -0.12 -0.03 -0.01 -0.11 0.09 -0.04 0.23 18 8 -0.07 0.03 -0.14 0.04 -0.02 -0.02 -0.11 -0.02 -0.10 19 6 -0.05 -0.10 0.05 0.01 -0.06 0.05 0.01 0.06 -0.06 20 1 -0.05 -0.13 0.08 0.01 -0.09 0.10 0.00 0.11 -0.13 21 1 0.05 0.02 0.14 0.10 0.04 0.11 -0.15 -0.14 -0.21 22 1 -0.08 -0.23 0.09 -0.05 -0.18 0.08 0.09 0.30 -0.14 23 6 0.05 0.04 -0.06 -0.08 -0.05 0.09 0.00 0.00 0.01 24 6 0.00 -0.01 0.02 0.01 0.01 -0.02 0.00 0.05 -0.02 25 6 0.01 -0.03 0.03 0.01 0.04 -0.03 0.07 0.01 -0.02 26 6 0.03 -0.05 -0.01 -0.03 0.05 0.04 0.04 -0.07 0.03 27 6 0.06 0.00 -0.09 -0.04 -0.02 0.12 0.07 -0.05 0.03 28 1 0.12 0.07 -0.03 -0.15 -0.04 0.06 0.03 0.01 0.03 29 1 0.06 -0.02 0.02 -0.03 0.03 -0.02 0.17 0.04 0.03 30 1 0.07 -0.10 -0.01 -0.08 0.12 0.04 0.02 -0.08 0.03 31 1 0.03 -0.02 -0.06 -0.03 0.00 0.12 0.06 -0.09 0.03 32 1 0.02 -0.01 0.02 -0.01 0.00 -0.03 -0.03 0.02 -0.05 33 8 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.06 0.05 34 8 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.03 35 8 -0.06 0.00 0.00 0.07 0.00 -0.01 0.07 0.01 -0.04 36 1 -0.04 0.05 -0.05 0.03 -0.07 0.02 0.04 -0.05 -0.08 37 8 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.11 0.00 0.00 38 1 -0.16 0.04 -0.06 0.10 -0.07 0.07 0.10 -0.07 0.09 39 6 0.00 0.05 -0.02 -0.05 -0.08 0.03 -0.04 -0.02 -0.01 40 8 -0.02 0.07 0.02 0.03 -0.15 -0.05 0.01 -0.06 -0.01 41 8 0.00 0.03 0.01 -0.04 0.04 -0.01 -0.03 0.05 0.01 42 6 -0.03 -0.04 0.00 0.04 0.06 0.00 0.01 0.01 0.00 43 1 -0.10 -0.08 0.00 0.18 0.14 0.00 0.07 0.04 0.00 44 1 0.06 -0.07 -0.03 -0.14 0.11 0.05 -0.05 0.03 0.02 45 1 -0.04 -0.06 -0.01 0.06 0.12 0.02 0.02 0.04 0.01 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.02 50 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 51 1 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.00 0.01 52 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.02 54 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 55 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 57 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 58 1 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.06 -0.11 -0.02 59 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.02 -0.02 60 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.08 0.05 0.22 61 8 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.01 62 1 -0.04 0.01 -0.02 0.01 0.00 0.02 -0.12 0.02 -0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 52 53 54 A A A Frequencies -- 453.9099 457.3216 464.0771 Red. masses -- 3.2663 5.9054 2.7407 Frc consts -- 0.3965 0.7277 0.3478 IR Inten -- 17.7951 2.6748 19.9325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 -0.03 0.07 0.02 0.02 -0.02 -0.02 2 6 0.02 0.03 0.01 -0.02 0.00 -0.05 -0.02 -0.01 0.01 3 6 -0.02 0.05 0.01 0.00 0.03 -0.03 0.02 -0.02 0.01 4 6 -0.03 -0.04 -0.03 0.03 -0.03 0.00 0.02 0.02 0.02 5 6 -0.07 -0.06 0.00 0.00 -0.04 0.02 0.05 0.02 -0.01 6 1 -0.07 0.05 0.06 0.03 0.06 -0.06 0.05 -0.03 -0.02 7 1 0.02 -0.05 -0.01 0.08 -0.03 0.02 -0.01 0.02 0.02 8 1 -0.07 -0.08 0.00 0.01 -0.03 0.06 0.05 0.02 -0.01 9 1 0.02 0.04 -0.05 -0.03 0.01 -0.08 -0.03 -0.02 0.03 10 8 -0.01 -0.05 0.06 -0.04 -0.01 -0.04 0.01 0.02 -0.03 11 8 0.03 0.03 -0.01 0.03 0.00 0.07 -0.05 -0.03 -0.01 12 8 -0.05 0.06 0.03 -0.03 0.02 0.02 0.02 -0.03 -0.02 13 1 -0.08 0.07 0.06 -0.02 0.02 0.02 0.06 0.00 -0.06 14 8 0.07 -0.05 -0.03 0.01 -0.02 -0.02 -0.03 0.03 0.02 15 1 0.01 -0.11 -0.01 -0.04 -0.01 0.01 0.01 0.07 0.01 16 6 0.01 0.04 -0.02 -0.02 0.05 0.01 0.00 -0.01 -0.01 17 8 -0.02 0.01 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 18 8 0.04 0.00 0.04 0.03 -0.02 0.01 -0.01 0.00 -0.01 19 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 -0.02 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 21 1 0.03 0.04 0.05 0.03 0.02 0.03 0.01 0.00 0.00 22 1 -0.02 -0.07 0.03 -0.01 -0.05 0.02 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.08 0.03 0.05 -0.02 -0.01 -0.01 24 6 0.02 0.05 -0.01 -0.06 0.00 -0.08 0.01 -0.06 0.01 25 6 0.09 0.01 0.01 0.00 -0.04 -0.08 -0.06 -0.02 0.01 26 6 0.07 -0.07 0.02 -0.06 -0.12 0.02 -0.04 0.07 -0.01 27 6 0.06 -0.05 -0.02 0.06 -0.03 0.08 -0.07 0.05 0.01 28 1 0.06 0.02 0.01 0.06 0.00 0.03 -0.06 -0.03 -0.03 29 1 0.19 0.04 0.05 0.10 -0.02 -0.06 -0.16 -0.06 -0.06 30 1 0.10 -0.09 0.02 -0.16 -0.12 0.02 -0.04 0.10 -0.01 31 1 0.06 -0.10 -0.05 0.06 0.01 0.09 -0.07 0.06 0.02 32 1 0.00 0.03 -0.03 -0.08 -0.03 -0.10 0.06 -0.05 0.04 33 8 0.00 0.06 0.05 0.02 0.01 0.01 -0.02 -0.09 -0.05 34 8 0.01 -0.03 -0.01 -0.13 0.17 -0.06 0.02 0.07 0.03 35 8 0.04 0.01 -0.05 0.13 0.04 0.01 -0.04 0.00 0.05 36 1 0.00 -0.06 -0.14 0.08 -0.05 0.06 -0.06 -0.03 0.04 37 8 -0.09 0.02 0.00 -0.12 -0.14 0.02 0.09 0.01 0.00 38 1 -0.05 0.04 0.00 0.01 -0.20 0.08 0.01 0.00 -0.03 39 6 -0.04 -0.02 -0.02 0.09 0.07 0.04 0.04 0.02 0.01 40 8 0.01 -0.07 -0.01 -0.02 0.20 0.05 -0.01 0.07 0.01 41 8 -0.03 0.06 0.02 0.08 -0.11 -0.03 0.04 -0.05 -0.02 42 6 0.01 0.01 0.00 -0.02 -0.06 -0.01 -0.01 -0.01 0.00 43 1 0.07 0.04 0.01 -0.20 -0.16 -0.01 -0.07 -0.05 0.00 44 1 -0.06 0.04 0.02 0.21 -0.14 -0.06 0.07 -0.03 -0.02 45 1 0.02 0.04 0.01 -0.05 -0.14 -0.02 -0.02 -0.03 -0.01 46 6 -0.03 -0.03 0.01 -0.09 -0.05 0.00 0.03 0.01 0.03 47 6 -0.04 0.04 -0.02 0.00 0.03 0.06 -0.05 0.02 -0.01 48 6 -0.01 0.05 -0.04 -0.02 0.00 0.06 0.00 0.03 -0.04 49 6 -0.03 -0.05 -0.05 -0.02 0.03 0.00 -0.01 -0.04 -0.05 50 6 0.01 -0.05 -0.02 -0.08 0.07 -0.08 0.05 0.02 -0.03 51 1 -0.09 0.02 0.03 -0.11 -0.01 0.08 0.01 0.04 0.08 52 1 0.04 0.04 0.00 -0.03 -0.04 0.08 0.06 0.03 0.01 53 1 -0.06 -0.06 -0.04 0.05 -0.03 -0.05 -0.05 -0.08 -0.05 54 1 0.01 -0.05 -0.01 0.04 0.13 -0.09 0.09 0.04 -0.04 55 1 -0.07 0.03 -0.06 -0.01 0.03 0.08 -0.08 0.01 -0.05 56 8 0.04 0.07 0.03 -0.02 0.03 0.03 0.04 0.05 0.05 57 8 -0.04 0.00 0.05 0.06 -0.01 -0.03 -0.06 0.00 0.04 58 1 0.12 -0.31 -0.07 0.00 0.15 0.02 0.12 -0.30 -0.09 59 8 0.08 0.05 -0.05 -0.02 -0.03 -0.01 0.05 0.03 -0.06 60 1 -0.22 0.15 0.58 0.05 -0.04 -0.15 -0.31 0.20 0.67 61 8 -0.07 -0.06 0.01 0.03 0.02 -0.02 -0.04 -0.06 -0.02 62 1 -0.26 0.05 -0.06 0.33 -0.11 0.10 0.07 -0.05 0.03 63 6 -0.02 -0.05 0.02 -0.04 -0.09 0.02 0.00 -0.03 0.02 64 8 -0.01 0.01 0.07 -0.02 0.01 0.11 -0.01 0.00 0.05 65 8 0.05 -0.02 -0.05 0.10 -0.04 -0.10 0.03 -0.02 -0.04 66 6 0.01 0.00 -0.02 0.02 -0.01 -0.02 0.01 0.00 -0.01 67 1 0.03 -0.07 -0.03 0.05 -0.13 -0.05 0.02 -0.06 -0.02 68 1 0.01 0.06 -0.05 0.03 0.08 -0.08 0.00 0.04 -0.04 69 1 0.02 0.01 -0.05 0.03 0.02 -0.07 0.01 0.01 -0.04 55 56 57 A A A Frequencies -- 482.3171 494.3219 502.1400 Red. masses -- 3.8854 2.3397 5.4057 Frc consts -- 0.5325 0.3368 0.8031 IR Inten -- 13.4330 81.1775 11.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.02 -0.07 0.10 0.05 2 6 0.01 0.00 0.00 0.02 0.00 -0.02 0.08 0.00 -0.08 3 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.09 -0.09 4 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.06 -0.06 -0.11 5 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.03 0.05 0.04 6 1 -0.01 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.14 -0.08 7 1 0.00 0.00 -0.01 0.03 -0.03 -0.04 0.16 -0.14 -0.15 8 1 -0.01 0.01 0.00 -0.02 0.03 0.03 -0.02 0.15 0.14 9 1 0.02 0.00 0.00 0.04 0.01 -0.04 0.14 0.02 -0.18 10 8 0.00 0.00 0.01 -0.01 0.00 0.00 -0.05 0.00 -0.05 11 8 0.01 0.00 -0.01 0.05 -0.01 0.02 0.17 -0.07 0.14 12 8 0.00 0.00 0.00 -0.02 0.01 0.02 -0.08 0.06 0.07 13 1 0.01 0.01 -0.01 -0.02 0.00 0.02 -0.08 0.04 0.08 14 8 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.02 -0.12 -0.12 15 1 0.00 -0.01 -0.01 -0.02 -0.04 -0.01 -0.12 -0.12 -0.06 16 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.09 0.02 0.09 17 8 0.00 0.00 0.01 0.01 -0.01 0.02 0.06 -0.04 0.10 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.04 21 1 -0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.07 -0.08 -0.08 22 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.04 0.11 -0.05 23 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.11 24 6 0.03 -0.05 0.04 -0.01 -0.02 0.01 -0.03 -0.03 0.00 25 6 0.03 -0.04 0.07 0.00 -0.02 0.02 -0.01 -0.03 0.02 26 6 0.10 0.08 0.02 0.04 0.03 0.01 0.03 0.07 0.03 27 6 0.02 0.01 -0.01 0.03 0.00 0.01 0.03 -0.01 0.10 28 1 -0.05 0.03 -0.01 -0.01 0.01 0.00 -0.03 -0.13 -0.11 29 1 0.00 -0.06 0.01 0.00 -0.03 0.01 -0.05 -0.04 -0.01 30 1 0.17 0.12 0.01 0.06 0.05 0.00 0.02 0.15 0.03 31 1 0.01 -0.06 -0.03 0.01 -0.03 0.03 -0.10 -0.12 0.23 32 1 0.05 -0.03 0.06 0.00 -0.01 0.02 0.01 -0.03 0.02 33 8 -0.01 -0.07 -0.04 -0.01 -0.02 -0.01 -0.12 -0.06 -0.03 34 8 0.01 0.03 0.01 -0.02 0.01 -0.02 -0.01 0.01 -0.01 35 8 -0.12 -0.01 0.01 -0.06 -0.01 0.00 -0.04 0.00 0.03 36 1 -0.06 0.11 -0.05 0.02 0.15 0.06 -0.05 -0.04 -0.06 37 8 0.09 0.11 -0.03 0.04 0.05 -0.01 0.05 0.07 -0.01 38 1 0.00 0.14 -0.07 0.01 0.06 -0.02 0.07 0.02 0.01 39 6 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.03 0.04 -0.09 40 8 0.01 -0.06 -0.02 0.00 -0.03 -0.01 -0.01 0.06 0.04 41 8 -0.02 0.04 0.00 -0.01 0.02 0.00 0.03 -0.03 0.03 42 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 43 1 0.07 0.04 0.01 0.03 0.02 0.00 -0.08 -0.04 0.00 44 1 -0.07 0.04 0.00 -0.03 0.02 0.01 0.06 -0.03 -0.01 45 1 0.02 0.06 0.01 0.01 0.02 0.00 -0.02 -0.03 0.00 46 6 -0.09 0.00 -0.02 -0.06 -0.02 0.00 0.05 -0.02 0.01 47 6 -0.02 0.03 0.02 0.02 0.00 0.06 0.00 -0.01 -0.03 48 6 0.00 -0.02 0.02 0.02 -0.03 0.07 -0.01 0.03 -0.04 49 6 0.00 0.00 -0.03 0.04 0.05 0.05 -0.02 -0.03 -0.04 50 6 -0.04 0.03 -0.07 -0.04 0.03 0.00 0.03 -0.03 0.00 51 1 -0.15 0.08 0.09 -0.03 -0.03 0.01 0.06 -0.04 -0.03 52 1 0.00 -0.02 0.02 0.00 -0.07 0.10 0.02 0.05 -0.05 53 1 0.05 -0.03 -0.06 0.12 0.07 0.04 -0.06 -0.03 -0.03 54 1 -0.07 0.01 -0.09 -0.05 0.03 0.00 0.06 0.00 0.01 55 1 -0.05 0.03 0.08 0.04 0.00 0.09 0.00 -0.01 -0.07 56 8 -0.04 0.10 -0.04 -0.08 -0.06 -0.01 0.06 -0.01 0.04 57 8 0.01 0.00 -0.01 0.08 -0.02 -0.06 -0.04 0.01 0.03 58 1 -0.08 0.11 0.05 0.15 0.10 -0.06 -0.07 -0.05 0.03 59 8 -0.01 -0.02 0.06 -0.06 -0.05 -0.09 0.04 0.04 0.03 60 1 0.32 -0.22 -0.58 -0.47 0.30 0.65 0.19 -0.11 -0.24 61 8 0.02 0.01 0.01 0.06 0.08 0.01 -0.02 -0.05 -0.01 62 1 0.05 0.01 0.03 0.15 0.00 0.04 -0.27 0.05 -0.10 63 6 -0.04 -0.12 0.05 -0.03 0.00 -0.02 0.02 0.03 -0.01 64 8 -0.04 0.01 0.17 0.02 -0.01 -0.02 0.00 0.01 -0.04 65 8 0.13 -0.06 -0.14 0.01 0.02 -0.01 -0.04 0.01 0.06 66 6 0.02 -0.02 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.00 67 1 0.06 -0.20 -0.07 0.00 0.01 0.01 -0.01 0.06 0.01 68 1 0.02 0.13 -0.11 0.01 -0.03 0.01 -0.01 -0.01 0.02 69 1 0.03 0.02 -0.09 0.01 -0.02 0.01 -0.01 0.01 0.01 58 59 60 A A A Frequencies -- 509.9952 516.1084 530.0467 Red. masses -- 2.7578 4.9514 2.0236 Frc consts -- 0.4226 0.7771 0.3350 IR Inten -- 42.3082 16.0691 98.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 2 6 -0.06 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.03 0.03 3 6 -0.04 -0.03 0.01 -0.02 -0.02 0.01 0.03 0.01 0.02 4 6 -0.02 0.03 0.08 -0.03 0.02 0.04 0.03 -0.02 -0.03 5 6 0.02 -0.06 0.01 -0.01 -0.03 0.00 0.03 0.05 -0.01 6 1 0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.02 -0.01 0.03 7 1 -0.04 0.07 0.12 -0.04 0.05 0.07 0.01 -0.04 -0.07 8 1 0.01 -0.13 -0.05 -0.01 -0.08 -0.04 0.03 0.11 0.03 9 1 -0.07 -0.04 -0.01 -0.03 -0.02 0.01 -0.01 0.03 0.05 10 8 -0.01 0.00 -0.06 0.00 0.00 -0.01 0.02 0.00 0.04 11 8 -0.03 -0.03 0.04 -0.01 0.01 0.00 -0.04 0.02 -0.04 12 8 0.05 -0.02 -0.03 0.03 -0.02 -0.02 -0.03 0.01 0.02 13 1 0.06 -0.05 -0.05 0.03 -0.03 -0.01 0.01 0.06 -0.03 14 8 -0.01 0.07 0.07 0.00 0.04 0.04 0.00 -0.04 -0.04 15 1 0.04 0.08 0.05 0.03 0.03 0.03 -0.01 -0.01 -0.04 16 6 0.01 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.02 0.01 17 8 -0.02 0.02 -0.06 -0.01 0.01 -0.04 0.01 -0.01 0.03 18 8 0.03 0.00 0.03 0.02 0.01 0.02 -0.02 0.00 -0.02 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 21 1 0.04 0.05 0.05 0.02 0.03 0.03 -0.02 -0.02 -0.02 22 1 -0.02 -0.06 0.03 -0.01 -0.04 0.02 0.01 0.03 -0.01 23 6 -0.03 0.00 -0.09 0.00 0.00 0.00 -0.01 0.01 0.08 24 6 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.03 -0.01 0.01 25 6 0.09 -0.01 0.04 0.04 -0.03 0.03 -0.01 -0.02 0.00 26 6 0.09 0.01 0.07 0.08 0.01 0.03 -0.02 -0.01 -0.02 27 6 0.00 -0.03 0.04 0.03 -0.01 0.00 -0.01 0.02 -0.02 28 1 -0.02 -0.12 -0.09 -0.01 0.01 0.00 -0.05 0.11 0.07 29 1 0.13 0.00 0.06 0.07 -0.03 0.02 -0.03 -0.03 0.00 30 1 0.13 0.05 0.06 0.12 0.03 0.02 -0.01 -0.02 -0.02 31 1 -0.03 -0.18 0.02 0.04 -0.07 -0.04 0.03 0.06 -0.05 32 1 -0.03 0.01 0.00 0.04 -0.03 0.01 -0.06 -0.01 0.00 33 8 -0.09 0.00 -0.01 -0.02 -0.03 -0.01 0.04 -0.02 -0.02 34 8 -0.01 -0.03 0.02 -0.02 0.06 -0.03 -0.05 0.07 0.07 35 8 0.00 -0.01 -0.03 -0.05 0.01 0.00 0.02 -0.01 0.02 36 1 -0.01 -0.02 -0.21 -0.02 0.06 0.02 -0.05 -0.14 -0.17 37 8 -0.03 0.06 -0.02 0.02 0.05 -0.02 0.00 -0.02 0.00 38 1 0.04 0.01 0.02 0.01 0.05 -0.02 -0.08 0.02 -0.04 39 6 0.04 0.05 -0.08 0.00 0.00 0.01 -0.01 -0.02 0.09 40 8 -0.01 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 41 8 0.04 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.04 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 43 1 -0.09 -0.05 0.00 0.00 0.01 0.00 0.05 0.02 -0.01 44 1 0.09 -0.04 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 45 1 -0.02 -0.05 0.00 0.00 0.01 0.00 0.03 0.02 0.00 46 6 -0.02 -0.02 -0.02 -0.07 -0.14 0.02 -0.02 -0.04 -0.01 47 6 0.02 -0.01 0.00 -0.03 0.04 0.10 0.00 0.00 0.02 48 6 0.01 -0.02 0.01 0.01 0.14 0.06 0.02 0.01 0.01 49 6 0.02 0.01 -0.01 0.00 -0.06 -0.06 0.02 0.00 -0.06 50 6 -0.01 -0.03 0.01 0.02 -0.06 -0.09 0.01 0.00 -0.04 51 1 -0.04 -0.01 -0.03 0.05 -0.21 0.04 0.00 -0.05 0.01 52 1 0.01 -0.02 0.00 0.13 0.13 0.15 0.07 0.02 0.03 53 1 0.04 0.09 0.01 0.01 -0.16 -0.11 0.06 0.05 -0.05 54 1 -0.05 -0.05 0.01 0.12 0.02 -0.07 0.04 0.01 -0.05 55 1 0.02 0.00 0.02 -0.04 0.04 -0.03 0.01 0.00 0.01 56 8 -0.01 -0.01 -0.03 -0.03 -0.14 0.20 -0.01 -0.03 0.03 57 8 0.02 0.00 0.00 0.07 -0.04 -0.11 0.02 0.00 -0.02 58 1 0.02 0.01 0.00 -0.03 0.37 0.00 0.02 0.07 0.00 59 8 -0.02 -0.02 0.00 0.10 0.15 -0.07 0.00 0.02 -0.01 60 1 -0.06 0.03 0.05 0.25 0.00 -0.31 0.01 0.03 -0.04 61 8 0.06 0.02 0.00 -0.15 -0.06 0.02 0.05 -0.01 -0.02 62 1 -0.66 0.23 -0.31 0.32 -0.09 0.25 -0.76 0.27 -0.34 63 6 -0.01 0.00 -0.01 -0.11 0.01 -0.07 -0.04 -0.01 -0.02 64 8 0.00 0.00 0.00 0.05 0.01 -0.07 0.01 0.01 0.00 65 8 0.00 0.00 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 66 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 67 1 0.00 0.01 0.01 0.01 0.07 0.00 0.01 0.01 0.00 68 1 -0.01 0.00 0.00 0.01 -0.04 0.02 0.00 0.01 0.00 69 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 61 62 63 A A A Frequencies -- 544.7414 559.0756 588.0451 Red. masses -- 5.9989 4.5827 6.0750 Frc consts -- 1.0488 0.8439 1.2377 IR Inten -- 16.1983 9.2905 43.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 -0.03 0.02 0.02 -0.02 0.00 0.01 2 6 0.06 -0.08 -0.08 0.05 -0.05 -0.04 0.04 -0.02 -0.02 3 6 -0.08 -0.02 -0.07 -0.03 0.01 -0.05 0.00 0.01 -0.04 4 6 -0.11 0.07 0.05 -0.04 0.03 0.01 0.00 0.03 -0.03 5 6 -0.14 -0.13 0.03 -0.06 -0.06 0.01 -0.05 -0.02 0.00 6 1 -0.10 0.02 -0.06 -0.04 0.02 -0.04 -0.01 0.01 -0.02 7 1 -0.02 0.12 0.14 0.02 0.04 0.04 0.04 0.02 -0.02 8 1 -0.16 -0.33 -0.08 -0.07 -0.15 -0.03 -0.05 -0.07 0.00 9 1 0.08 -0.07 -0.10 0.08 -0.04 -0.08 0.03 -0.02 -0.01 10 8 -0.04 -0.01 -0.05 -0.02 -0.01 -0.04 -0.01 0.00 0.01 11 8 0.20 0.04 0.04 0.11 -0.02 0.04 0.07 0.03 0.01 12 8 0.06 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.01 13 1 0.05 -0.16 0.02 0.00 -0.07 0.03 -0.07 -0.05 0.08 14 8 0.02 0.10 0.13 0.01 0.04 0.05 0.00 0.01 0.02 15 1 0.07 -0.02 0.08 0.02 -0.02 0.03 0.01 -0.04 0.01 16 6 0.00 0.05 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 17 8 -0.02 0.02 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 18 8 0.04 0.00 0.04 0.01 -0.01 0.01 0.00 0.00 0.01 19 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.01 21 1 0.05 0.06 0.05 0.02 0.01 0.01 0.01 0.01 0.00 22 1 -0.02 -0.07 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.05 0.03 0.08 0.07 -0.03 -0.07 -0.13 0.08 0.08 24 6 -0.10 -0.05 0.00 0.02 -0.01 0.04 -0.04 0.03 -0.03 25 6 -0.08 -0.09 -0.01 -0.11 0.05 -0.06 0.02 -0.02 0.01 26 6 0.01 -0.01 -0.10 -0.16 0.03 -0.08 0.05 -0.03 -0.01 27 6 0.13 0.01 -0.02 -0.02 0.03 0.00 -0.02 -0.02 -0.03 28 1 0.04 0.23 0.08 0.13 -0.13 -0.04 -0.20 0.30 0.05 29 1 -0.11 -0.10 -0.03 -0.23 0.02 -0.08 0.06 0.00 0.05 30 1 -0.04 -0.02 -0.10 -0.24 -0.02 -0.07 0.05 -0.07 0.00 31 1 0.10 0.09 0.06 -0.07 0.20 0.13 -0.06 -0.13 -0.01 32 1 -0.07 -0.03 0.02 0.01 0.00 0.04 -0.01 0.04 -0.01 33 8 0.04 -0.05 -0.01 0.05 0.02 0.03 -0.09 -0.01 -0.04 34 8 -0.12 0.12 -0.05 0.07 -0.02 0.17 0.00 -0.05 -0.07 35 8 -0.06 0.00 0.07 0.05 -0.01 0.01 -0.01 -0.01 0.01 36 1 -0.06 0.00 0.00 0.02 -0.06 0.09 0.07 0.15 0.07 37 8 0.07 0.02 0.00 0.01 -0.06 0.03 -0.01 0.01 0.00 38 1 0.13 0.08 0.01 0.10 -0.09 0.07 0.20 -0.06 0.09 39 6 -0.04 -0.05 0.12 0.00 0.00 -0.11 -0.03 0.02 0.19 40 8 0.01 -0.08 -0.05 -0.03 -0.04 0.01 0.06 0.06 -0.02 41 8 -0.04 0.03 -0.04 0.01 0.09 0.05 -0.07 -0.16 -0.09 42 6 0.02 0.02 -0.01 -0.07 -0.01 0.01 0.16 0.03 -0.02 43 1 0.10 0.06 -0.01 -0.05 -0.01 0.01 0.13 0.02 -0.02 44 1 -0.08 0.05 0.01 -0.08 -0.01 0.01 0.15 0.03 -0.01 45 1 0.03 0.05 0.00 -0.06 0.00 0.01 0.14 0.02 -0.01 46 6 0.06 -0.02 0.00 -0.02 0.05 0.01 0.05 0.15 0.09 47 6 0.04 -0.03 -0.04 -0.06 0.01 0.04 -0.05 0.04 0.01 48 6 -0.05 -0.02 -0.04 0.13 0.02 0.02 0.07 0.04 0.04 49 6 -0.06 0.01 -0.04 0.14 -0.03 -0.02 0.08 -0.09 0.15 50 6 -0.02 0.05 -0.03 0.08 -0.03 0.00 0.03 0.01 0.12 51 1 0.05 -0.03 -0.04 0.01 0.05 0.08 0.09 0.10 0.04 52 1 -0.10 -0.02 -0.07 0.27 0.06 0.08 0.13 0.07 0.05 53 1 -0.07 0.01 -0.04 0.17 0.02 -0.01 0.05 -0.03 0.19 54 1 0.10 0.13 0.00 -0.01 -0.11 -0.07 0.02 -0.05 -0.03 55 1 0.07 -0.03 -0.06 -0.11 0.00 0.07 -0.12 0.03 0.02 56 8 0.11 0.01 0.02 -0.11 0.00 -0.01 -0.14 0.00 -0.07 57 8 -0.02 0.02 0.07 -0.03 -0.03 -0.09 -0.01 -0.03 -0.07 58 1 -0.01 -0.16 0.03 0.00 0.17 -0.06 -0.03 0.14 -0.04 59 8 -0.01 -0.04 0.02 0.00 0.06 -0.03 0.05 0.08 -0.03 60 1 -0.02 -0.06 0.05 0.02 0.12 -0.12 0.07 0.06 -0.06 61 8 0.07 -0.02 -0.02 -0.03 0.01 0.00 -0.06 -0.11 -0.05 62 1 -0.20 0.03 -0.15 -0.33 0.19 -0.10 -0.22 -0.15 -0.13 63 6 0.04 0.02 0.00 -0.04 -0.02 0.01 0.12 0.09 0.09 64 8 -0.01 0.01 -0.03 0.00 -0.01 0.05 -0.01 -0.05 0.02 65 8 -0.04 -0.01 0.06 0.04 0.01 -0.06 -0.02 0.03 -0.13 66 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.01 -0.11 0.03 67 1 -0.01 0.06 0.01 0.02 -0.08 -0.01 0.00 -0.07 0.03 68 1 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.11 0.03 69 1 -0.01 0.03 0.00 0.01 -0.04 -0.01 0.01 -0.11 0.04 64 65 66 A A A Frequencies -- 594.0599 607.0359 620.5532 Red. masses -- 4.3419 5.0899 3.4827 Frc consts -- 0.9028 1.1051 0.7902 IR Inten -- 59.0472 13.0401 26.2692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.13 0.15 0.04 0.06 0.07 0.05 2 6 0.02 -0.01 -0.01 -0.05 0.02 0.00 0.05 -0.02 -0.03 3 6 0.00 0.00 -0.02 -0.14 -0.01 0.10 -0.06 0.01 -0.03 4 6 0.00 0.01 -0.01 -0.13 -0.13 0.17 -0.06 -0.01 0.02 5 6 -0.02 -0.01 0.00 0.10 -0.01 0.02 -0.03 -0.03 0.01 6 1 0.00 0.00 -0.01 -0.14 0.04 0.09 -0.09 0.03 0.00 7 1 0.02 0.01 -0.01 -0.23 -0.04 0.22 -0.03 0.01 0.05 8 1 -0.02 -0.02 0.01 0.07 0.07 -0.18 -0.05 -0.08 -0.10 9 1 0.01 -0.01 -0.01 -0.08 0.03 -0.07 0.06 -0.01 -0.07 10 8 -0.01 0.00 0.01 0.10 -0.02 -0.13 0.04 -0.02 -0.03 11 8 0.03 0.01 0.01 -0.03 0.01 0.01 0.05 0.00 -0.03 12 8 0.00 0.00 0.00 0.01 0.06 0.00 0.01 0.02 -0.02 13 1 -0.05 -0.03 0.06 0.11 0.06 -0.09 -0.13 -0.09 0.15 14 8 0.00 0.00 0.01 0.04 -0.02 -0.05 0.02 0.01 0.00 15 1 0.00 -0.02 0.00 -0.03 0.11 0.00 0.00 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.08 0.13 0.03 0.04 0.07 17 8 0.00 0.00 0.00 -0.02 -0.08 0.09 -0.02 -0.04 0.05 18 8 0.00 0.00 0.00 0.02 0.09 -0.16 0.03 0.07 -0.08 19 6 0.00 0.00 0.00 -0.09 -0.14 0.01 -0.06 -0.09 0.01 20 1 0.00 0.00 0.00 -0.09 -0.13 0.00 -0.06 -0.09 0.00 21 1 0.00 0.00 0.00 -0.09 -0.15 0.00 -0.05 -0.09 0.00 22 1 0.00 0.00 0.00 -0.06 -0.09 0.00 -0.04 -0.06 0.00 23 6 -0.08 0.05 0.03 0.04 0.01 0.00 -0.07 0.03 -0.01 24 6 -0.04 0.02 0.00 -0.06 0.00 -0.01 0.09 0.01 0.03 25 6 0.02 0.01 0.00 0.00 -0.05 -0.01 -0.01 0.07 0.01 26 6 0.02 -0.02 0.00 0.04 -0.05 -0.07 -0.06 0.03 0.01 27 6 -0.02 -0.01 -0.01 0.06 -0.02 -0.04 -0.09 0.02 -0.06 28 1 -0.11 0.15 0.02 0.07 0.02 0.01 -0.07 0.11 -0.01 29 1 0.06 0.03 0.02 0.04 -0.04 0.02 -0.06 0.05 -0.02 30 1 0.02 -0.05 0.01 0.05 -0.04 -0.07 -0.04 -0.07 0.02 31 1 -0.05 -0.09 0.00 0.10 0.01 -0.06 -0.12 0.02 -0.01 32 1 -0.08 0.02 -0.03 -0.08 0.01 -0.01 0.14 0.01 0.05 33 8 -0.05 0.02 -0.02 0.01 0.01 0.01 -0.02 -0.01 -0.01 34 8 -0.02 -0.05 0.10 -0.06 0.01 -0.02 0.12 -0.04 0.05 35 8 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.01 36 1 0.14 0.29 0.24 0.08 0.21 0.12 -0.13 -0.31 -0.17 37 8 -0.02 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 38 1 0.15 -0.06 0.07 -0.35 0.27 -0.20 0.48 -0.29 0.25 39 6 -0.02 0.03 0.08 0.00 -0.01 -0.01 -0.03 0.02 0.05 40 8 0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 41 8 -0.05 -0.10 -0.04 0.00 0.02 0.01 -0.05 -0.06 -0.03 42 6 0.10 0.02 -0.01 -0.01 0.00 0.00 0.07 0.01 -0.01 43 1 0.08 0.01 -0.01 0.00 0.00 0.00 0.06 0.01 -0.01 44 1 0.10 0.02 -0.01 -0.02 0.00 0.00 0.07 0.01 0.00 45 1 0.09 0.01 -0.01 -0.01 0.00 0.00 0.07 0.01 0.00 46 6 -0.04 -0.08 -0.05 0.02 0.02 0.02 -0.02 -0.02 -0.03 47 6 -0.01 -0.09 -0.04 -0.01 -0.02 -0.02 0.01 0.03 0.03 48 6 0.14 -0.05 -0.07 0.07 0.00 -0.01 -0.10 0.01 0.01 49 6 0.16 0.04 -0.07 0.07 -0.02 0.03 -0.11 0.03 -0.06 50 6 0.04 -0.11 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.04 51 1 -0.13 -0.02 -0.05 0.01 0.02 -0.02 0.01 -0.01 0.05 52 1 0.23 0.01 -0.07 0.11 0.03 -0.01 -0.15 -0.04 0.02 53 1 0.21 0.06 -0.08 0.08 0.00 0.04 -0.13 -0.01 -0.07 54 1 0.00 -0.13 -0.01 0.05 -0.01 -0.03 -0.08 -0.01 0.04 55 1 -0.03 -0.10 -0.01 -0.04 -0.03 -0.01 0.06 0.05 0.03 56 8 0.10 0.06 0.04 0.00 0.02 -0.01 -0.02 -0.03 0.01 57 8 -0.16 -0.01 -0.01 -0.06 -0.01 -0.02 0.09 0.01 0.03 58 1 -0.06 -0.12 -0.06 -0.03 -0.01 -0.03 0.05 0.02 0.04 59 8 -0.06 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 60 1 -0.05 0.13 -0.08 0.01 0.06 -0.05 -0.01 -0.09 0.07 61 8 -0.02 0.16 0.07 -0.02 0.00 0.00 0.02 0.00 0.01 62 1 0.38 0.17 0.27 0.00 -0.01 0.00 0.04 0.01 0.02 63 6 -0.08 -0.06 -0.05 0.04 0.03 0.02 -0.06 -0.05 -0.03 64 8 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 65 8 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.02 -0.01 0.03 66 6 0.00 0.06 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.01 67 1 0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.02 68 1 0.00 0.06 -0.02 0.00 -0.02 0.01 0.00 0.04 -0.02 69 1 0.00 0.05 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.02 67 68 69 A A A Frequencies -- 641.8911 647.0562 657.7068 Red. masses -- 1.9496 7.0792 3.1982 Frc consts -- 0.4733 1.7463 0.8151 IR Inten -- 104.6806 15.4429 3.5476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.00 -0.01 0.00 0.00 0.14 -0.07 2 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.04 0.06 3 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.13 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.04 5 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.07 -0.04 -0.07 6 1 0.00 0.02 -0.05 0.00 0.00 0.00 -0.02 -0.06 0.17 7 1 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.15 0.02 0.04 8 1 -0.02 0.12 0.05 0.00 0.02 0.01 0.07 -0.15 -0.12 9 1 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.03 0.02 10 8 -0.01 0.02 0.04 0.00 0.00 0.00 0.02 -0.04 -0.03 11 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 12 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.04 13 1 -0.17 -0.09 0.19 -0.01 0.00 0.01 -0.24 0.10 0.19 14 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 15 1 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 16 6 0.09 -0.01 0.00 0.00 0.00 0.00 -0.18 0.02 0.01 17 8 -0.04 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 0.01 18 8 0.04 0.08 -0.02 0.00 0.00 0.00 -0.09 -0.14 0.02 19 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.07 0.10 0.00 20 1 -0.04 -0.06 0.01 0.00 0.00 0.00 0.07 0.11 -0.02 21 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.04 -0.03 22 1 -0.04 -0.07 0.01 0.00 0.00 0.00 0.08 0.13 -0.01 23 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 24 6 -0.03 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.01 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 26 6 0.02 0.02 0.03 0.00 0.00 0.00 0.02 -0.01 -0.03 27 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.06 28 1 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.03 0.02 29 1 0.01 0.01 0.01 0.01 0.00 0.00 0.02 0.03 0.03 30 1 -0.01 -0.01 0.04 0.00 -0.01 0.00 0.02 -0.10 -0.02 31 1 0.03 -0.01 -0.03 0.00 -0.01 0.00 -0.02 -0.02 -0.06 32 1 -0.04 0.00 -0.01 -0.03 0.01 0.01 0.00 0.03 0.02 33 8 0.01 -0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 34 8 -0.06 0.02 -0.03 0.00 -0.03 0.01 -0.01 0.00 -0.01 35 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 36 1 0.06 0.13 0.08 0.01 0.01 0.00 0.04 0.08 0.05 37 8 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.01 38 1 0.73 -0.31 0.34 0.05 -0.01 0.02 0.64 -0.22 0.29 39 6 0.04 -0.04 0.00 0.00 0.00 -0.01 0.04 -0.04 0.06 40 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 41 8 0.06 0.05 0.01 -0.01 0.00 0.00 0.06 0.03 -0.01 42 6 -0.08 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 43 1 -0.06 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.01 0.00 44 1 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 45 1 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 46 6 0.00 0.00 0.01 0.12 0.05 -0.14 -0.01 -0.01 0.00 47 6 0.00 -0.01 -0.01 -0.06 -0.01 0.13 0.00 0.00 -0.01 48 6 0.03 0.00 0.00 0.00 0.06 0.16 0.00 0.00 0.00 49 6 0.03 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 50 6 -0.01 0.00 0.01 -0.07 -0.01 -0.05 0.00 0.00 0.00 51 1 -0.02 -0.01 -0.03 0.14 -0.01 -0.27 -0.01 0.00 0.00 52 1 0.04 0.01 -0.01 0.07 0.03 0.24 -0.01 0.00 0.00 53 1 0.04 0.01 0.03 0.12 -0.04 -0.03 0.00 0.00 0.01 54 1 0.03 0.01 -0.02 -0.11 -0.04 -0.06 0.01 0.00 0.00 55 1 -0.01 -0.02 -0.02 -0.09 -0.01 0.11 0.00 0.00 -0.01 56 8 0.01 0.01 0.00 -0.08 0.01 -0.01 0.00 0.00 0.00 57 8 -0.03 0.00 -0.01 -0.03 -0.03 -0.06 0.00 0.00 0.00 58 1 -0.02 -0.01 -0.01 0.07 0.22 -0.05 -0.01 -0.01 0.00 59 8 0.00 0.01 0.00 0.02 0.07 -0.06 0.00 0.00 0.00 60 1 0.00 0.03 -0.02 -0.03 0.13 0.02 0.00 0.00 0.00 61 8 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 62 1 -0.07 0.00 -0.04 -0.01 -0.02 0.01 -0.03 -0.01 -0.02 63 6 0.02 0.02 0.01 0.35 -0.12 0.00 0.00 0.00 0.00 64 8 0.00 0.00 -0.01 -0.11 0.07 -0.01 0.00 0.00 0.00 65 8 -0.01 0.01 -0.01 -0.01 -0.33 0.15 0.00 0.00 0.00 66 6 0.00 -0.01 0.00 -0.05 0.28 -0.09 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.12 -0.11 0.00 0.00 0.00 68 1 0.00 -0.02 0.01 -0.04 0.30 -0.11 0.00 0.00 0.00 69 1 0.00 -0.01 0.01 -0.04 0.27 -0.11 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 668.8568 681.1657 689.7466 Red. masses -- 4.2496 4.7083 3.1609 Frc consts -- 1.1201 1.2871 0.8860 IR Inten -- 31.0261 24.7773 10.3956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.02 0.21 -0.04 0.00 -0.01 0.00 2 6 0.04 0.00 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.08 0.07 0.00 -0.05 0.00 0.00 0.00 4 6 0.01 0.07 -0.08 0.02 0.13 -0.17 0.00 0.00 0.01 5 6 -0.05 -0.05 -0.03 -0.03 -0.10 -0.13 0.00 0.00 0.01 6 1 0.00 0.00 -0.07 0.02 -0.05 0.01 0.00 0.00 0.00 7 1 0.08 0.04 -0.08 0.04 0.10 -0.19 0.00 0.00 0.01 8 1 -0.06 -0.23 -0.06 -0.04 -0.56 -0.21 0.00 0.02 0.01 9 1 0.03 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.00 10 8 0.02 -0.03 0.03 0.03 -0.09 0.08 0.00 0.00 0.00 11 8 0.04 0.05 0.00 -0.10 -0.02 -0.07 0.00 0.00 0.00 12 8 0.00 -0.05 0.02 0.01 -0.06 0.00 0.00 0.00 0.00 13 1 0.15 -0.06 -0.13 -0.01 -0.05 0.02 0.01 0.00 -0.01 14 8 -0.01 0.03 0.04 -0.01 0.06 0.08 0.00 0.00 0.00 15 1 0.04 -0.09 0.00 0.09 -0.20 0.00 0.00 0.01 0.00 16 6 0.02 0.02 0.03 -0.02 0.04 0.07 0.00 0.00 0.00 17 8 0.00 -0.02 0.04 0.03 -0.05 0.11 0.00 0.00 0.00 18 8 0.02 0.03 -0.03 0.00 0.02 -0.05 0.00 0.00 0.00 19 6 -0.03 -0.05 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 20 1 -0.03 -0.04 -0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 21 1 -0.04 -0.06 -0.01 -0.10 -0.12 -0.04 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.01 0.01 0.04 -0.02 0.00 0.00 0.00 23 6 -0.09 -0.11 0.05 0.05 0.04 0.00 0.00 0.00 -0.01 24 6 0.01 0.09 0.02 0.00 -0.06 -0.05 0.05 0.00 -0.03 25 6 0.02 0.11 0.04 0.03 -0.03 0.00 -0.01 -0.02 -0.01 26 6 0.01 -0.01 -0.02 0.01 0.07 0.17 -0.03 0.00 -0.01 27 6 -0.10 -0.08 -0.03 0.02 0.10 0.07 -0.01 0.01 0.00 28 1 -0.17 -0.02 0.02 0.05 -0.06 0.00 0.02 -0.01 0.00 29 1 0.05 0.14 0.12 0.01 -0.05 -0.04 -0.05 -0.03 -0.02 30 1 0.09 -0.01 -0.03 -0.01 0.15 0.17 -0.04 0.00 -0.01 31 1 -0.13 -0.10 0.00 0.10 0.09 -0.04 -0.01 0.04 0.02 32 1 0.01 0.07 0.02 -0.04 -0.09 -0.08 0.11 -0.02 0.00 33 8 -0.04 0.00 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 34 8 0.02 -0.02 -0.01 -0.07 0.03 -0.04 0.05 0.05 -0.04 35 8 0.01 -0.01 -0.04 0.02 0.01 0.00 0.00 -0.02 0.02 36 1 0.01 -0.02 0.00 0.00 -0.04 -0.05 0.25 0.49 0.33 37 8 0.00 0.01 0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.01 38 1 -0.52 0.27 -0.25 -0.06 -0.24 0.03 -0.02 0.01 -0.01 39 6 0.14 -0.11 0.18 -0.04 0.03 -0.10 -0.02 0.01 -0.02 40 8 -0.05 0.03 -0.04 0.01 -0.04 0.01 0.00 0.00 0.00 41 8 0.19 0.06 -0.05 -0.05 0.00 0.03 -0.02 -0.01 0.00 42 6 -0.16 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 0.00 43 1 -0.19 -0.04 0.01 0.06 0.02 0.00 0.02 0.00 0.00 44 1 -0.07 -0.05 -0.01 -0.03 0.02 0.01 0.01 0.00 0.00 45 1 -0.15 -0.04 -0.01 0.03 0.02 0.01 0.02 0.00 0.00 46 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 -0.04 0.02 47 6 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.06 48 6 0.00 0.00 0.01 0.04 0.00 0.01 -0.04 0.02 0.04 49 6 0.01 0.00 0.03 0.03 -0.01 0.05 0.00 -0.02 0.22 50 6 0.01 -0.02 0.02 -0.02 0.00 0.01 0.06 0.02 0.07 51 1 -0.04 0.00 -0.01 -0.04 -0.01 -0.05 -0.11 0.06 0.16 52 1 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.16 -0.01 -0.01 53 1 0.00 0.02 0.04 0.05 0.01 0.05 0.00 0.06 0.26 54 1 0.00 -0.03 0.01 0.03 0.02 -0.02 0.13 0.04 0.01 55 1 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.06 0.02 -0.09 56 8 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.05 57 8 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 58 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.08 -0.06 0.00 59 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 60 1 0.00 0.00 -0.01 0.00 0.04 -0.03 0.04 -0.04 -0.01 61 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.05 -0.04 62 1 0.00 -0.02 0.00 -0.03 -0.02 -0.02 -0.31 -0.17 -0.22 63 6 -0.02 -0.02 -0.02 0.03 0.02 0.01 -0.17 -0.14 -0.11 64 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.05 0.03 -0.07 65 8 0.01 -0.01 0.01 -0.01 0.00 0.00 0.07 -0.05 0.06 66 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.11 -0.02 67 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 0.13 -0.02 68 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.06 0.00 69 1 0.00 0.02 0.00 0.00 0.00 0.01 -0.02 0.09 -0.01 73 74 75 A A A Frequencies -- 711.0731 732.7701 764.5165 Red. masses -- 1.6800 2.8067 5.6943 Frc consts -- 0.5005 0.8879 1.9609 IR Inten -- 39.2812 89.2826 2.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 2 6 -0.03 0.00 0.01 0.08 0.00 -0.02 0.04 0.00 -0.01 3 6 0.01 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.00 -0.02 4 6 0.02 0.03 -0.04 -0.04 -0.04 0.06 -0.02 -0.01 0.02 5 6 0.00 -0.01 -0.02 -0.02 0.01 0.04 -0.01 0.00 0.02 6 1 0.02 0.00 -0.03 -0.04 -0.01 0.05 -0.03 0.00 0.00 7 1 0.03 0.02 -0.06 -0.03 -0.02 0.08 0.01 -0.01 0.03 8 1 0.01 -0.10 -0.02 -0.03 0.14 0.02 -0.02 0.09 0.01 9 1 -0.05 0.00 0.04 0.11 0.01 -0.07 0.06 0.00 -0.02 10 8 0.00 -0.01 0.03 0.01 0.01 -0.04 0.02 0.01 -0.02 11 8 -0.02 0.02 0.02 0.03 -0.04 -0.05 0.04 0.03 -0.02 12 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 -0.02 0.01 0.05 0.03 -0.05 0.02 -0.02 -0.01 14 8 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.04 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.01 -0.02 0.00 0.00 -0.03 0.02 0.01 17 8 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 18 8 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.00 19 6 -0.01 -0.02 0.00 0.02 0.02 0.00 0.01 0.01 0.00 20 1 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 21 1 -0.02 -0.03 -0.01 0.03 0.04 0.01 0.02 0.02 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 23 6 -0.02 -0.03 0.01 0.03 0.08 -0.04 -0.03 -0.11 0.03 24 6 -0.02 0.01 0.03 0.01 -0.01 -0.05 0.09 -0.01 0.11 25 6 0.00 -0.01 -0.03 0.03 0.07 0.02 0.01 0.10 0.04 26 6 0.00 -0.04 -0.07 -0.02 0.09 0.19 -0.03 0.02 -0.01 27 6 -0.01 -0.05 0.01 0.01 0.13 -0.01 -0.10 -0.05 -0.04 28 1 -0.01 -0.09 0.01 0.01 0.19 -0.05 0.01 -0.20 0.04 29 1 0.02 -0.01 -0.02 0.00 0.06 0.01 -0.04 0.08 0.01 30 1 -0.03 -0.04 -0.07 0.01 0.10 0.19 0.04 -0.04 -0.01 31 1 -0.02 -0.05 0.02 0.02 0.12 -0.02 -0.12 -0.02 -0.01 32 1 -0.02 0.02 0.03 0.00 -0.06 -0.08 0.15 -0.05 0.13 33 8 0.03 0.02 0.01 -0.06 -0.04 -0.03 0.10 -0.05 0.01 34 8 0.02 -0.01 0.03 0.00 0.00 0.01 0.02 0.07 -0.04 35 8 -0.01 -0.02 -0.02 0.03 -0.01 -0.04 0.02 -0.02 -0.05 36 1 0.34 0.69 0.49 0.29 0.49 0.40 0.05 0.04 0.01 37 8 0.00 0.02 0.00 -0.04 -0.09 0.01 0.00 0.01 0.00 38 1 0.07 0.09 0.01 -0.30 -0.23 -0.04 -0.06 0.03 -0.02 39 6 -0.01 0.02 -0.04 0.02 -0.03 0.08 -0.04 0.03 -0.06 40 8 0.00 0.02 0.01 0.00 -0.06 -0.03 0.00 0.06 0.03 41 8 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.06 -0.01 0.02 42 6 0.02 0.00 0.00 -0.05 -0.01 0.00 0.07 0.01 0.00 43 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 44 1 0.04 0.00 0.00 -0.10 0.01 0.01 0.11 0.00 -0.01 45 1 0.02 -0.01 0.00 -0.03 0.02 0.00 0.05 -0.01 0.00 46 6 0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.05 -0.16 47 6 -0.01 0.02 0.02 0.00 0.00 0.01 0.10 -0.17 0.00 48 6 -0.05 0.01 -0.02 -0.02 0.01 0.00 -0.02 0.05 0.20 49 6 -0.04 0.01 -0.10 -0.02 0.00 -0.05 0.00 0.00 0.15 50 6 -0.01 0.01 -0.04 -0.03 -0.02 -0.02 -0.14 0.00 -0.12 51 1 0.07 -0.01 -0.01 0.00 -0.03 -0.07 -0.08 -0.10 -0.34 52 1 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.19 0.06 0.09 53 1 -0.02 -0.04 -0.13 0.01 -0.01 -0.07 0.22 -0.01 0.08 54 1 -0.05 0.01 0.00 -0.05 -0.02 0.00 -0.12 -0.02 -0.19 55 1 0.02 0.02 0.01 0.02 0.00 0.00 0.13 -0.18 -0.09 56 8 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.16 -0.02 -0.03 57 8 0.05 0.01 0.01 0.02 0.00 0.01 -0.13 -0.01 -0.01 58 1 0.03 0.01 0.02 0.01 0.01 0.01 0.00 0.02 -0.05 59 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.07 -0.06 60 1 0.01 -0.06 0.03 0.00 -0.03 0.01 0.01 0.13 -0.06 61 8 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 62 1 -0.11 0.06 -0.03 -0.12 0.04 -0.04 -0.17 -0.11 -0.13 63 6 0.02 0.02 0.02 0.04 0.03 0.02 0.03 0.09 0.03 64 8 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 0.09 65 8 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.08 -0.02 66 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.11 0.03 67 1 0.01 -0.04 0.00 0.01 -0.03 0.00 0.03 -0.16 0.02 68 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 -0.01 69 1 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.02 -0.09 -0.01 76 77 78 A A A Frequencies -- 774.8193 783.3522 792.0053 Red. masses -- 6.8216 5.2686 6.2403 Frc consts -- 2.4129 1.9048 2.3063 IR Inten -- 1.6747 5.6796 12.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.34 -0.08 0.09 -0.04 0.06 -0.05 0.01 -0.01 2 6 0.03 -0.04 0.10 0.09 0.25 -0.04 0.03 -0.18 0.00 3 6 0.05 -0.02 0.08 -0.10 0.03 -0.18 0.07 -0.02 0.13 4 6 0.01 0.09 -0.14 -0.05 -0.03 0.04 -0.01 0.00 0.01 5 6 0.02 -0.04 -0.08 -0.01 -0.04 0.05 -0.03 0.03 -0.01 6 1 -0.04 -0.07 0.18 -0.14 -0.03 -0.13 0.06 0.01 0.13 7 1 -0.06 0.09 -0.17 0.11 -0.02 0.13 -0.08 0.00 -0.03 8 1 0.05 0.52 0.07 -0.03 0.36 -0.01 -0.03 -0.17 0.00 9 1 -0.02 -0.06 0.13 0.18 0.27 -0.10 -0.02 -0.20 0.02 10 8 -0.06 0.06 -0.04 0.17 -0.04 0.07 -0.09 0.03 -0.08 11 8 -0.01 0.01 0.01 -0.03 0.00 -0.06 0.07 0.04 -0.03 12 8 0.00 0.02 -0.01 0.00 -0.11 0.03 0.00 0.08 -0.01 13 1 -0.03 0.12 -0.01 0.09 -0.39 0.02 -0.05 0.29 -0.03 14 8 0.00 0.02 0.03 0.00 0.03 0.02 0.00 -0.02 -0.02 15 1 0.09 -0.20 -0.04 -0.02 0.04 0.03 0.01 0.00 -0.02 16 6 -0.21 0.40 0.25 -0.16 0.07 0.06 0.08 -0.04 -0.03 17 8 0.05 -0.05 -0.03 0.01 0.00 -0.09 -0.01 0.00 0.03 18 8 0.17 -0.02 -0.04 -0.06 -0.10 -0.02 0.03 0.05 0.01 19 6 -0.06 -0.10 -0.01 0.05 0.07 -0.01 -0.02 -0.03 0.00 20 1 -0.05 -0.11 0.03 0.05 0.05 0.03 -0.02 -0.02 -0.01 21 1 0.01 -0.02 0.04 0.08 0.12 0.03 -0.03 -0.05 -0.01 22 1 -0.07 -0.16 0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 23 6 0.00 0.01 0.00 -0.03 -0.09 0.06 0.02 -0.14 0.03 24 6 0.00 0.00 0.00 -0.03 -0.01 0.05 -0.05 -0.02 0.15 25 6 0.01 -0.02 0.00 0.00 0.06 0.01 0.01 0.22 0.07 26 6 0.01 -0.01 -0.01 0.01 0.02 0.03 0.00 0.04 0.08 27 6 0.00 0.01 -0.02 -0.05 -0.06 0.01 -0.06 -0.06 -0.06 28 1 0.01 0.02 0.00 -0.03 -0.21 0.06 0.09 -0.22 0.06 29 1 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 0.22 0.06 30 1 0.01 -0.02 -0.01 0.03 0.03 0.03 0.12 -0.01 0.08 31 1 -0.01 0.01 -0.01 -0.01 -0.08 -0.05 -0.06 -0.02 -0.05 32 1 -0.01 0.00 -0.01 -0.05 -0.04 0.03 -0.04 -0.11 0.13 33 8 0.00 0.01 0.00 0.07 -0.04 0.00 0.12 -0.14 -0.01 34 8 0.00 0.00 0.00 -0.05 0.01 -0.03 -0.09 0.03 -0.06 35 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.04 -0.02 -0.11 36 1 0.00 0.00 -0.02 0.01 -0.01 0.03 0.05 -0.01 0.09 37 8 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 38 1 0.01 0.01 0.00 0.04 -0.04 0.02 -0.18 -0.04 -0.04 39 6 0.00 0.00 0.00 -0.02 0.02 -0.08 -0.06 0.02 -0.05 40 8 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.06 0.03 41 8 0.01 0.00 0.00 -0.04 -0.01 0.02 -0.08 0.01 0.02 42 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.08 0.01 0.00 43 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.01 44 1 -0.01 0.00 0.00 0.08 0.00 0.00 0.12 0.00 -0.01 45 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.07 -0.01 0.00 46 6 0.00 0.00 0.01 -0.03 -0.01 0.08 -0.08 -0.05 0.14 47 6 0.00 0.01 0.00 -0.03 0.06 -0.02 -0.03 0.08 -0.04 48 6 0.00 0.00 -0.01 0.04 -0.03 -0.09 0.09 -0.04 -0.14 49 6 0.00 0.00 -0.01 0.02 0.00 -0.04 0.04 -0.01 -0.04 50 6 0.00 0.00 0.01 0.00 0.04 0.05 -0.05 0.08 0.07 51 1 0.00 0.00 0.01 -0.03 0.00 0.11 -0.10 -0.03 0.14 52 1 0.01 0.00 -0.01 0.11 -0.02 -0.06 0.18 -0.02 -0.11 53 1 -0.01 0.00 0.00 -0.05 -0.01 -0.02 -0.04 -0.02 -0.02 54 1 0.01 0.00 0.01 0.04 0.07 0.06 0.04 0.14 0.08 55 1 -0.01 0.01 0.00 -0.05 0.06 0.02 -0.07 0.08 0.01 56 8 -0.01 0.00 0.00 -0.04 0.01 0.03 -0.05 0.02 0.05 57 8 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 58 1 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.04 -0.05 0.02 59 8 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.03 0.04 60 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 61 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 62 1 0.01 0.00 0.01 0.03 0.02 0.02 0.01 0.01 0.01 63 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.07 -0.01 0.03 64 8 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.02 -0.01 -0.09 65 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.05 0.00 66 6 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.01 0.07 -0.02 67 1 0.00 0.01 0.00 -0.02 0.09 0.00 -0.03 0.16 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.03 69 1 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.02 79 80 81 A A A Frequencies -- 810.6498 831.5701 839.5143 Red. masses -- 5.1821 4.4453 4.9961 Frc consts -- 2.0064 1.8111 2.0746 IR Inten -- 11.1287 18.8219 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 2 6 -0.02 0.03 0.00 -0.06 0.04 0.01 0.13 -0.01 -0.05 3 6 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.09 -0.01 0.10 4 6 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.05 -0.02 0.04 5 6 0.01 0.00 -0.01 0.04 -0.01 -0.01 -0.09 0.03 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.06 -0.08 0.16 7 1 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.09 0.00 0.05 8 1 0.01 0.01 0.00 0.04 0.01 0.01 -0.11 -0.06 -0.07 9 1 -0.02 0.03 0.00 -0.06 0.05 0.02 0.13 0.00 -0.13 10 8 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 0.01 -0.08 11 8 -0.02 -0.02 0.01 -0.03 -0.04 0.05 0.03 0.07 -0.12 12 8 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 13 1 0.00 -0.02 0.00 0.01 -0.06 0.00 -0.06 0.19 -0.01 14 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 16 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 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 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.03 0.03 -0.04 0.09 0.00 -0.08 -0.09 -0.10 0.15 24 6 -0.17 -0.02 0.16 -0.14 0.01 0.15 -0.08 -0.01 -0.16 25 6 -0.01 0.05 0.00 -0.03 0.10 0.02 -0.04 0.02 -0.03 26 6 0.03 0.00 0.03 0.01 0.00 0.00 0.04 0.04 0.12 27 6 0.06 0.01 0.01 0.09 -0.01 0.00 -0.02 -0.09 0.04 28 1 0.02 0.09 -0.05 0.12 0.09 -0.07 -0.12 -0.28 0.14 29 1 0.05 0.07 -0.03 0.02 0.12 0.02 -0.07 0.02 0.04 30 1 -0.01 0.02 0.03 -0.01 -0.01 0.00 0.04 0.13 0.11 31 1 0.07 -0.01 0.00 0.10 0.02 0.02 0.05 -0.19 -0.11 32 1 -0.22 0.05 0.17 -0.09 0.04 0.20 -0.21 -0.11 -0.27 33 8 -0.01 -0.03 -0.04 -0.02 -0.09 -0.04 0.05 0.02 0.02 34 8 -0.02 -0.12 0.00 -0.02 -0.02 -0.01 -0.09 -0.05 0.03 35 8 0.04 0.00 -0.10 0.04 -0.01 -0.09 -0.02 0.00 0.07 36 1 0.00 -0.08 -0.02 -0.01 -0.11 -0.01 -0.04 -0.05 0.08 37 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.02 38 1 -0.01 -0.04 0.01 0.03 -0.01 0.02 -0.09 -0.10 -0.01 39 6 0.00 0.00 0.04 -0.03 -0.01 0.07 0.01 0.01 -0.12 40 8 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 0.03 41 8 0.00 0.00 -0.01 -0.04 0.02 -0.01 0.01 -0.01 0.03 42 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.01 0.00 43 1 0.01 0.01 -0.01 0.03 0.01 0.00 -0.04 -0.02 0.01 44 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.06 -0.01 0.00 45 1 0.00 0.01 0.00 0.03 0.01 0.00 0.00 -0.02 0.00 46 6 0.14 0.18 0.02 0.11 0.01 0.00 0.18 0.11 -0.04 47 6 0.11 -0.21 0.09 -0.11 0.18 -0.09 -0.03 0.02 0.03 48 6 0.04 -0.02 -0.02 -0.09 0.07 0.19 -0.07 0.03 0.09 49 6 -0.06 0.03 -0.03 0.06 -0.03 0.01 -0.01 0.00 -0.03 50 6 -0.05 0.22 0.00 0.11 -0.06 -0.09 0.13 -0.06 -0.03 51 1 0.23 0.23 0.31 0.16 0.01 0.10 0.24 0.12 0.09 52 1 0.01 0.08 -0.12 -0.05 -0.08 0.34 -0.06 -0.02 0.14 53 1 -0.05 -0.08 -0.07 0.23 -0.02 -0.04 0.01 0.01 -0.04 54 1 -0.22 0.14 0.07 0.16 -0.06 -0.17 0.13 -0.07 -0.06 55 1 0.17 -0.19 0.24 -0.16 0.16 -0.38 -0.02 0.02 -0.04 56 8 0.02 -0.01 0.02 0.05 -0.04 -0.07 0.00 -0.02 -0.06 57 8 -0.04 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 58 1 0.17 0.16 -0.05 -0.22 -0.15 0.04 0.00 0.02 0.01 59 8 0.01 0.10 -0.05 0.00 -0.10 0.02 0.00 -0.01 -0.01 60 1 0.00 0.14 -0.04 -0.01 -0.10 0.05 -0.01 -0.04 0.04 61 8 0.00 -0.09 -0.02 -0.01 0.06 0.00 0.00 0.03 0.01 62 1 0.05 -0.06 0.02 0.09 0.05 0.05 0.04 0.06 0.03 63 6 -0.20 -0.11 -0.08 -0.04 0.01 -0.02 -0.11 -0.04 -0.06 64 8 0.03 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.05 65 8 0.06 0.01 0.01 -0.01 0.03 0.01 0.02 0.02 0.01 66 6 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 67 1 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.02 -0.09 -0.01 68 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.01 0.03 -0.02 69 1 0.00 0.03 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 82 83 84 A A A Frequencies -- 847.9790 852.5740 859.4024 Red. masses -- 4.6652 1.7008 3.4383 Frc consts -- 1.9765 0.7284 1.4962 IR Inten -- 11.1579 18.4896 15.4489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.03 0.07 -0.04 -0.05 -0.03 -0.03 2 6 -0.07 0.09 0.00 0.03 0.05 0.01 0.07 0.26 -0.05 3 6 0.00 0.00 0.01 0.03 0.00 0.04 0.13 0.00 0.14 4 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.05 5 6 0.04 -0.02 -0.03 -0.04 -0.16 -0.05 -0.06 0.09 -0.03 6 1 0.03 -0.03 -0.01 0.02 -0.06 0.07 0.14 -0.20 0.18 7 1 -0.05 0.02 -0.02 0.02 0.04 0.06 -0.20 0.00 0.01 8 1 0.04 0.09 0.01 -0.01 0.94 0.14 -0.08 -0.49 -0.14 9 1 -0.06 0.10 -0.04 0.03 0.06 -0.05 0.07 0.33 -0.39 10 8 -0.02 -0.01 0.04 -0.03 0.01 -0.04 -0.07 -0.04 -0.08 11 8 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.02 0.01 12 8 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 13 1 0.00 -0.04 0.00 -0.02 0.04 0.00 -0.09 0.10 0.01 14 8 0.00 0.01 0.01 0.01 0.04 0.04 0.00 0.00 -0.01 15 1 0.01 -0.01 0.00 0.05 -0.05 0.00 -0.01 0.07 0.01 16 6 0.01 0.01 -0.01 0.05 -0.05 -0.05 0.02 0.02 0.00 17 8 0.01 0.00 0.02 0.01 0.00 0.05 0.01 0.00 0.02 18 8 0.01 0.01 0.00 0.00 0.02 0.01 0.03 0.02 0.01 19 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 20 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.01 21 1 -0.02 -0.03 -0.01 -0.05 -0.07 -0.03 -0.02 -0.03 0.00 22 1 0.00 0.01 0.00 0.01 0.04 -0.01 -0.01 -0.01 -0.01 23 6 0.16 -0.10 -0.11 -0.01 0.00 0.00 -0.01 0.00 -0.04 24 6 0.04 0.06 -0.17 0.00 0.00 0.02 0.02 0.00 0.07 25 6 -0.10 0.19 0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.03 26 6 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.02 27 6 0.13 -0.14 -0.02 0.00 0.00 0.00 0.05 -0.03 0.03 28 1 0.25 0.01 -0.07 -0.02 0.00 0.00 -0.04 0.02 -0.05 29 1 -0.16 0.22 0.15 0.00 -0.02 -0.02 -0.06 -0.06 -0.10 30 1 0.03 0.03 0.02 -0.01 0.00 -0.01 -0.11 0.05 -0.02 31 1 0.14 -0.14 -0.03 -0.01 0.00 0.01 0.02 -0.06 0.05 32 1 0.08 -0.12 -0.22 0.01 0.02 0.03 0.07 0.08 0.13 33 8 -0.03 -0.11 0.00 0.00 0.01 0.00 -0.03 0.04 -0.01 34 8 0.00 0.04 0.01 0.00 0.00 0.00 0.04 0.00 0.01 35 8 -0.02 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 -0.02 36 1 -0.05 -0.07 0.22 0.00 0.00 -0.01 0.01 0.00 -0.01 37 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 38 1 0.05 -0.01 0.02 0.01 -0.01 0.01 0.07 -0.05 0.04 39 6 -0.06 -0.04 0.12 0.00 0.00 0.00 0.00 -0.01 0.04 40 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 -0.07 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.08 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.11 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.01 -0.08 -0.01 0.00 0.01 -0.06 -0.04 0.02 47 6 0.03 -0.09 0.08 0.00 0.00 -0.01 0.01 0.01 -0.02 48 6 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.02 0.00 0.00 49 6 -0.05 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.01 50 6 0.07 -0.11 0.05 -0.01 0.01 0.00 -0.05 0.04 0.00 51 1 -0.04 -0.01 -0.19 -0.01 0.00 0.01 -0.07 -0.03 0.01 52 1 -0.08 0.03 -0.18 0.01 0.00 0.01 0.02 0.00 0.01 53 1 -0.23 0.07 0.10 0.02 0.00 -0.01 0.05 -0.02 -0.01 54 1 0.14 -0.08 0.03 -0.02 0.01 0.00 -0.08 0.03 0.01 55 1 0.07 -0.07 0.25 0.00 0.00 -0.02 0.00 0.01 -0.05 56 8 -0.06 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.01 57 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.16 0.11 -0.02 -0.01 -0.01 0.00 -0.04 -0.03 0.00 59 8 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 60 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 61 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 62 1 -0.06 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 63 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.01 0.02 64 8 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.01 0.04 0.00 68 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 69 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 870.7598 895.6966 913.1782 Red. masses -- 3.7125 3.3793 3.5791 Frc consts -- 1.6585 1.5973 1.7585 IR Inten -- 13.5725 55.3513 24.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.01 2 6 -0.03 -0.03 0.00 0.00 0.11 0.03 0.00 -0.07 -0.03 3 6 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.06 -0.01 0.00 4 6 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.01 0.03 5 6 0.03 -0.01 0.00 0.02 0.01 0.00 -0.08 0.00 -0.01 6 1 -0.01 0.03 -0.04 -0.02 -0.06 0.04 0.10 0.04 -0.05 7 1 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.05 8 1 0.03 0.04 0.01 0.03 -0.11 0.05 -0.09 0.09 -0.10 9 1 -0.03 -0.04 0.05 -0.01 0.14 -0.12 0.00 -0.09 0.09 10 8 0.01 0.01 0.03 -0.04 -0.02 -0.03 0.06 0.02 0.02 11 8 0.00 0.00 0.00 0.02 -0.04 0.10 -0.03 0.03 -0.08 12 8 0.00 0.02 0.00 0.00 -0.05 0.00 -0.01 0.03 0.00 13 1 0.02 -0.02 -0.01 -0.01 -0.07 0.01 -0.04 0.10 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 16 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 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 0.03 -0.01 -0.08 0.00 0.06 0.09 0.00 -0.12 0.10 24 6 0.07 -0.02 -0.17 0.00 0.02 -0.13 0.00 0.11 -0.01 25 6 -0.06 0.06 -0.04 0.11 0.14 0.09 0.00 0.02 0.01 26 6 0.01 0.02 0.06 0.02 -0.08 -0.11 -0.03 -0.03 -0.08 27 6 0.01 -0.11 -0.02 -0.08 0.13 -0.07 0.18 0.08 0.14 28 1 0.10 0.06 -0.04 0.03 0.06 0.10 -0.22 -0.28 0.00 29 1 -0.16 0.04 0.01 0.28 0.23 0.36 0.11 0.07 0.12 30 1 0.03 0.06 0.05 0.22 -0.33 -0.10 -0.14 0.03 -0.07 31 1 -0.02 -0.26 -0.05 -0.13 0.33 0.09 0.40 0.46 0.01 32 1 -0.04 -0.12 -0.28 -0.04 -0.18 -0.24 0.08 0.17 0.06 33 8 0.01 0.05 0.04 0.02 -0.12 -0.02 -0.14 -0.06 -0.10 34 8 0.02 -0.05 0.07 -0.02 -0.02 0.01 0.08 -0.01 0.01 35 8 -0.03 -0.01 0.09 -0.04 -0.02 0.05 -0.01 0.00 0.00 36 1 -0.07 -0.08 0.11 -0.03 0.01 -0.03 -0.01 0.00 0.00 37 8 0.01 0.03 -0.01 -0.02 -0.03 0.01 0.00 -0.02 0.01 38 1 -0.03 -0.02 -0.01 0.08 0.11 0.01 0.05 0.06 0.01 39 6 -0.01 -0.03 0.07 0.01 0.05 -0.10 -0.01 -0.01 -0.03 40 8 0.00 0.03 0.00 0.01 -0.05 0.00 -0.01 0.02 0.01 41 8 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.01 0.01 42 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 43 1 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 44 1 0.04 -0.01 -0.01 -0.07 0.01 0.01 0.06 0.00 0.00 45 1 0.02 0.00 0.00 -0.03 0.02 0.01 0.02 -0.01 0.00 46 6 -0.03 -0.01 0.10 0.02 0.01 0.02 -0.04 -0.06 0.02 47 6 0.00 0.04 -0.06 -0.01 0.00 0.01 0.00 -0.01 0.03 48 6 0.05 0.02 0.14 0.01 0.01 0.05 0.01 0.00 0.06 49 6 0.03 0.02 -0.09 -0.01 0.01 -0.05 -0.02 0.02 -0.07 50 6 -0.15 0.17 0.00 -0.02 0.01 0.03 -0.03 0.01 0.06 51 1 -0.03 0.03 0.22 0.01 0.03 0.05 -0.11 -0.02 -0.01 52 1 0.16 -0.01 0.25 0.07 0.00 0.09 0.09 0.00 0.11 53 1 0.27 -0.09 -0.21 0.03 -0.01 -0.08 0.01 0.00 -0.09 54 1 -0.32 0.13 0.16 -0.03 0.03 0.10 -0.06 0.06 0.20 55 1 -0.03 0.02 -0.22 0.00 -0.01 0.00 0.01 -0.02 0.03 56 8 0.09 -0.02 -0.04 0.02 0.00 -0.04 0.03 0.02 -0.06 57 8 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 58 1 -0.13 -0.08 0.01 0.00 0.01 0.00 0.02 0.03 -0.01 59 8 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 60 1 -0.02 0.10 -0.05 -0.01 0.03 -0.01 0.00 0.06 -0.03 61 8 0.00 -0.09 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.00 62 1 -0.04 0.07 0.02 0.02 0.04 0.03 0.03 0.03 0.04 63 6 -0.01 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.01 0.02 64 8 0.02 -0.02 -0.06 0.01 0.00 -0.01 0.01 -0.01 -0.02 65 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 66 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 67 1 -0.02 0.11 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 68 1 -0.01 -0.03 0.03 0.00 0.00 0.01 0.00 -0.02 0.01 69 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.01 88 89 90 A A A Frequencies -- 925.7682 938.0535 939.6778 Red. masses -- 3.7161 3.6992 3.3200 Frc consts -- 1.8765 1.9179 1.7272 IR Inten -- 49.6936 1.5974 70.3525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.07 2 6 -0.02 -0.01 -0.01 0.04 0.03 -0.03 -0.10 -0.02 -0.04 3 6 0.03 0.00 0.00 -0.17 -0.01 0.05 0.10 0.02 -0.05 4 6 -0.01 -0.01 0.02 -0.01 0.05 -0.09 -0.02 -0.07 0.11 5 6 -0.02 0.00 -0.01 0.24 -0.03 0.04 -0.08 0.03 -0.09 6 1 0.06 0.02 -0.04 -0.36 -0.11 0.25 0.33 0.13 -0.29 7 1 0.00 -0.01 0.02 -0.21 0.08 -0.15 0.01 -0.06 0.13 8 1 -0.03 0.03 -0.05 0.29 -0.07 0.26 -0.13 0.08 -0.30 9 1 -0.01 -0.02 0.03 0.10 0.06 -0.18 -0.06 -0.04 0.07 10 8 0.02 0.01 0.02 -0.12 -0.01 0.05 0.04 0.02 0.09 11 8 0.00 0.01 -0.01 0.05 0.03 -0.06 0.02 -0.01 0.01 12 8 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 13 1 -0.01 0.03 0.00 0.07 -0.16 -0.02 -0.02 0.09 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 15 1 0.00 0.02 0.01 0.03 -0.16 -0.05 -0.03 0.17 0.05 16 6 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.03 0.05 -0.01 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.03 18 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 21 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.05 -0.06 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 23 6 -0.01 -0.01 0.05 -0.10 0.04 0.12 -0.08 0.16 0.05 24 6 0.00 0.02 -0.08 -0.01 0.00 0.03 -0.02 -0.04 0.03 25 6 -0.01 0.08 0.00 -0.10 0.06 -0.04 -0.10 0.10 -0.03 26 6 0.00 -0.03 -0.03 0.04 0.01 0.02 0.06 -0.01 0.01 27 6 0.07 0.01 0.04 0.13 -0.05 0.02 0.05 -0.08 -0.01 28 1 -0.09 -0.03 0.01 -0.19 0.08 0.08 -0.06 0.32 0.06 29 1 0.02 0.11 0.13 -0.20 0.03 -0.10 -0.19 0.07 -0.08 30 1 0.01 -0.05 -0.03 -0.02 0.04 0.03 0.07 -0.05 0.01 31 1 0.13 0.11 0.00 0.18 -0.15 -0.10 -0.02 -0.36 -0.05 32 1 -0.04 -0.04 -0.13 0.06 0.02 0.07 0.06 -0.10 0.05 33 8 -0.04 -0.03 -0.03 -0.04 -0.02 -0.04 0.03 -0.05 0.00 34 8 0.04 -0.05 0.05 0.05 0.01 0.02 0.04 0.02 0.01 35 8 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.01 -0.01 -0.01 36 1 -0.04 -0.05 0.00 -0.03 -0.09 0.13 -0.05 -0.11 0.15 37 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.01 38 1 0.03 0.03 0.00 -0.04 -0.02 0.00 -0.02 0.02 0.00 39 6 0.00 0.01 -0.03 0.03 0.05 -0.10 0.04 0.08 -0.09 40 8 0.00 0.00 0.00 0.03 -0.02 0.01 0.05 -0.06 0.00 41 8 0.01 0.00 0.01 0.04 -0.03 0.02 0.04 -0.04 0.01 42 6 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.08 -0.01 0.00 43 1 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.01 0.02 0.01 44 1 -0.01 0.00 -0.01 -0.04 0.00 0.01 -0.12 0.01 0.02 45 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 0.02 0.01 46 6 -0.02 0.14 -0.02 -0.04 -0.03 0.00 -0.03 -0.05 -0.01 47 6 0.04 0.03 -0.14 0.01 -0.01 0.00 0.00 -0.01 0.02 48 6 0.00 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 0.01 49 6 0.06 -0.05 0.15 0.00 0.01 0.01 -0.01 0.01 0.00 50 6 -0.10 0.05 -0.16 0.01 0.01 0.00 0.03 0.00 0.01 51 1 0.17 0.05 0.10 -0.06 -0.02 -0.01 -0.07 -0.04 -0.04 52 1 -0.20 0.01 -0.25 -0.03 0.00 -0.01 -0.01 0.00 0.00 53 1 0.16 -0.04 0.12 -0.01 0.00 0.01 -0.04 0.01 0.02 54 1 -0.31 -0.20 -0.45 0.01 0.01 0.01 0.09 0.05 0.05 55 1 0.02 0.03 -0.26 0.01 -0.01 0.02 0.00 -0.01 0.06 56 8 -0.03 -0.08 0.22 0.00 0.01 -0.01 0.00 0.02 -0.03 57 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.14 -0.15 0.03 0.01 0.01 0.00 0.03 0.02 -0.01 59 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.01 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 61 8 0.00 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 -0.09 -0.08 -0.09 -0.03 0.00 -0.01 -0.02 0.00 -0.01 63 6 0.03 -0.02 -0.01 0.02 0.01 0.02 0.02 0.01 0.01 64 8 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 65 8 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 68 1 0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 69 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 952.7116 960.4342 1010.0696 Red. masses -- 3.3916 4.9643 3.4819 Frc consts -- 1.8138 2.6980 2.0930 IR Inten -- 57.4459 23.5931 29.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.15 -0.10 -0.01 -0.09 2 6 0.00 0.00 0.01 -0.05 -0.01 -0.12 0.08 0.05 0.18 3 6 0.01 0.00 0.00 -0.05 0.03 -0.06 -0.10 -0.05 -0.10 4 6 0.00 0.00 0.00 -0.05 -0.11 0.14 0.11 -0.10 0.03 5 6 -0.01 0.00 0.00 0.18 0.03 -0.14 -0.05 0.05 0.00 6 1 0.01 0.00 0.00 0.13 0.09 -0.25 -0.22 -0.14 0.04 7 1 0.01 0.00 0.00 -0.23 -0.07 0.10 0.41 -0.16 0.10 8 1 -0.01 0.00 0.00 0.16 0.03 -0.29 -0.03 -0.20 0.14 9 1 -0.01 0.00 0.01 0.19 0.03 -0.22 -0.02 0.01 0.34 10 8 0.01 0.00 -0.01 -0.13 0.02 0.22 0.02 -0.04 -0.09 11 8 -0.01 0.00 0.01 0.14 -0.01 -0.05 -0.01 -0.01 0.02 12 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.08 0.02 13 1 0.00 0.01 0.00 0.06 -0.11 -0.03 0.07 -0.22 0.04 14 8 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.04 0.03 15 1 0.00 0.00 0.00 -0.03 0.21 0.06 -0.05 0.32 0.10 16 6 0.00 0.00 0.00 -0.02 0.06 -0.08 -0.01 0.04 -0.12 17 8 0.00 0.00 0.00 0.06 0.02 0.07 0.08 0.07 0.06 18 8 0.00 0.00 0.00 0.03 0.00 0.03 0.02 -0.01 0.04 19 6 0.00 0.00 0.00 -0.05 -0.08 0.00 -0.07 -0.10 0.00 20 1 0.00 0.00 0.00 -0.06 -0.06 -0.05 -0.08 -0.07 -0.05 21 1 0.00 0.00 0.00 -0.09 -0.15 -0.05 -0.10 -0.16 -0.06 22 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.02 -0.03 23 6 0.01 0.00 0.00 0.00 -0.10 0.01 0.00 -0.05 0.07 24 6 0.00 -0.01 0.00 0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.00 0.00 0.01 0.09 -0.08 0.04 -0.06 -0.02 -0.02 26 6 0.00 0.00 0.00 -0.05 0.05 0.02 0.03 0.01 0.05 27 6 0.00 0.00 0.00 -0.06 0.07 0.01 0.05 0.01 -0.09 28 1 0.00 -0.01 0.00 -0.03 -0.22 0.00 -0.01 -0.03 0.06 29 1 0.01 0.00 0.01 0.11 -0.08 0.04 -0.16 -0.06 -0.11 30 1 0.01 -0.01 0.00 -0.03 0.04 0.02 0.08 -0.05 0.05 31 1 0.00 0.01 0.00 -0.07 0.26 0.10 0.12 0.07 -0.16 32 1 -0.02 0.00 -0.01 -0.04 0.05 -0.03 0.00 0.11 0.03 33 8 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.03 -0.03 34 8 -0.02 0.00 0.02 -0.05 -0.01 -0.02 0.01 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 36 1 0.01 0.03 0.01 0.05 0.11 -0.12 0.00 -0.03 0.06 37 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 38 1 0.01 0.00 0.00 -0.06 -0.05 -0.01 0.01 -0.04 0.01 39 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 -0.02 -0.03 40 8 -0.01 0.00 0.00 -0.03 0.03 0.01 -0.01 0.01 0.01 41 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 42 6 0.00 0.00 0.00 0.05 0.01 0.00 0.02 0.00 0.00 43 1 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 44 1 0.00 0.00 -0.01 0.08 0.00 -0.01 0.05 -0.01 -0.01 45 1 0.01 0.00 0.00 0.04 -0.02 -0.01 0.02 -0.01 0.00 46 6 -0.11 0.06 0.18 0.03 0.04 0.02 -0.01 0.00 0.00 47 6 0.06 -0.13 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 48 6 -0.13 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.04 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.00 50 6 0.08 -0.10 -0.13 -0.02 -0.02 0.00 0.01 0.01 0.00 51 1 -0.17 0.21 0.47 0.04 0.04 0.04 -0.01 0.00 -0.01 52 1 -0.31 0.03 -0.08 0.02 0.00 0.02 -0.01 0.00 0.00 53 1 0.05 -0.03 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 54 1 0.07 -0.22 -0.40 -0.03 -0.04 -0.02 -0.02 0.00 0.01 55 1 0.13 -0.11 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 56 8 0.03 0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 0.01 57 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.10 0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 59 8 0.01 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.03 -0.12 0.02 0.00 0.00 0.00 0.00 0.01 0.00 61 8 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 62 1 0.02 0.08 0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 63 6 0.04 0.01 0.17 -0.02 -0.01 0.00 0.00 0.00 0.00 64 8 0.04 -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 0.10 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.05 0.27 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.03 0.08 0.05 0.00 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1021.3476 1031.6186 1043.6223 Red. masses -- 4.1624 3.7405 4.6639 Frc consts -- 2.5582 2.3454 2.9929 IR Inten -- 76.6663 284.1830 164.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 2 6 -0.03 0.01 0.00 0.09 -0.01 0.00 0.04 0.01 0.01 3 6 0.01 0.00 0.01 -0.05 -0.05 -0.02 -0.01 -0.06 -0.02 4 6 0.00 0.01 -0.01 0.02 -0.03 0.01 0.02 -0.04 -0.01 5 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 6 1 0.02 0.01 -0.01 -0.16 -0.13 0.11 -0.09 -0.12 0.08 7 1 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.04 -0.04 0.00 8 1 -0.01 0.00 0.02 0.03 -0.07 0.09 0.00 -0.04 0.04 9 1 -0.05 0.00 0.01 0.16 -0.02 0.03 0.05 -0.01 0.06 10 8 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 8 0.00 -0.01 0.02 -0.03 0.04 -0.12 -0.03 0.03 -0.07 12 8 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 13 1 -0.01 0.02 0.00 0.04 -0.10 0.01 0.01 -0.07 0.03 14 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.02 15 1 0.00 -0.02 -0.01 -0.01 0.10 0.03 -0.01 0.05 0.02 16 6 0.00 0.00 0.01 -0.01 0.02 -0.06 0.00 0.01 -0.02 17 8 -0.01 -0.01 0.00 0.04 0.04 0.03 0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 19 6 0.01 0.01 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 20 1 0.01 0.01 0.00 -0.04 -0.04 -0.03 -0.01 -0.02 -0.01 21 1 0.01 0.01 0.00 -0.05 -0.07 -0.03 -0.02 -0.02 -0.01 22 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 23 6 0.00 0.02 0.04 0.01 0.08 -0.11 -0.08 0.02 -0.13 24 6 0.12 0.06 0.03 -0.15 0.09 -0.02 0.22 -0.17 0.09 25 6 -0.05 -0.04 0.01 0.06 -0.01 -0.03 0.05 0.16 -0.01 26 6 -0.01 0.02 0.00 -0.05 -0.03 -0.05 0.03 -0.01 -0.13 27 6 0.02 -0.04 -0.04 -0.06 -0.06 0.20 0.08 0.02 0.16 28 1 0.06 0.11 0.06 0.10 0.00 -0.06 -0.36 -0.06 -0.25 29 1 -0.17 -0.09 -0.10 0.37 0.12 0.24 -0.03 0.11 -0.09 30 1 0.00 0.01 0.00 -0.32 0.29 -0.05 -0.03 0.02 -0.12 31 1 0.01 -0.09 -0.06 -0.13 -0.32 0.18 0.08 0.02 0.15 32 1 0.32 0.14 0.17 0.00 -0.07 0.00 0.12 -0.35 -0.03 33 8 -0.01 -0.04 -0.01 0.08 -0.11 0.06 0.00 0.06 0.02 34 8 -0.02 0.11 -0.08 0.09 0.04 -0.01 -0.15 -0.01 -0.03 35 8 0.02 0.01 -0.03 -0.02 -0.01 0.03 -0.04 -0.04 0.06 36 1 0.04 0.05 0.04 -0.02 -0.01 -0.10 -0.01 0.04 0.06 37 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.05 -0.06 0.03 38 1 0.00 -0.01 0.00 0.01 0.09 -0.02 0.10 0.20 0.01 39 6 0.00 0.03 -0.03 0.00 0.07 0.05 0.01 0.01 0.05 40 8 0.02 -0.01 0.00 0.05 -0.03 -0.02 0.03 0.00 -0.01 41 8 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 42 6 -0.03 0.00 0.00 -0.06 -0.01 0.00 -0.03 0.00 0.00 43 1 0.00 0.00 0.01 0.02 0.03 0.00 -0.01 0.00 0.01 44 1 -0.04 0.00 0.01 -0.12 0.01 0.02 -0.03 0.00 0.01 45 1 -0.02 0.01 0.00 -0.04 0.03 0.01 -0.03 0.00 0.00 46 6 0.05 0.23 0.04 -0.05 0.04 -0.02 0.12 -0.03 0.06 47 6 -0.04 -0.02 -0.01 -0.03 -0.03 0.00 0.01 0.06 0.04 48 6 0.06 0.03 0.03 -0.02 0.00 0.00 0.07 -0.01 -0.02 49 6 -0.03 -0.03 -0.10 0.03 -0.01 -0.01 -0.09 -0.04 0.01 50 6 -0.19 -0.22 0.14 -0.03 -0.03 0.05 -0.02 -0.03 -0.07 51 1 0.02 0.20 -0.08 -0.06 0.02 -0.06 0.14 -0.01 0.13 52 1 0.31 0.05 0.17 0.01 0.02 0.01 0.15 -0.02 0.04 53 1 -0.14 0.05 -0.03 0.03 0.02 0.00 -0.17 -0.05 0.03 54 1 -0.32 -0.36 -0.02 0.00 -0.02 0.01 -0.04 -0.06 -0.09 55 1 0.01 -0.03 -0.20 0.02 -0.03 -0.07 -0.04 0.05 0.12 56 8 0.05 -0.09 0.01 0.02 -0.03 0.01 -0.01 0.02 -0.04 57 8 0.02 0.02 0.00 0.02 0.02 0.01 -0.03 -0.03 -0.01 58 1 -0.03 -0.03 0.01 0.00 -0.02 0.01 0.04 0.06 -0.02 59 8 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 60 1 -0.02 0.07 -0.03 0.01 -0.06 0.01 -0.01 0.11 -0.02 61 8 0.01 0.04 0.02 0.00 -0.01 0.00 0.01 0.06 0.01 62 1 -0.04 0.08 0.00 0.05 0.09 0.05 -0.09 -0.15 -0.11 63 6 -0.09 -0.05 0.01 0.00 -0.01 0.01 -0.03 0.00 -0.01 64 8 0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 65 8 0.03 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 66 6 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 67 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.01 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 69 1 -0.01 0.05 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 1055.9209 1064.8155 1072.2699 Red. masses -- 5.9397 5.0735 4.1115 Frc consts -- 3.9019 3.3893 2.7852 IR Inten -- 222.1490 100.3387 145.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.03 -0.11 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.06 0.08 0.13 -0.01 0.01 0.00 0.00 -0.02 0.00 4 6 0.02 0.26 0.06 0.00 0.02 0.01 0.00 0.02 0.01 5 6 -0.04 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.13 0.04 0.00 0.01 0.00 0.02 -0.03 -0.02 7 1 -0.13 0.28 0.02 0.00 0.01 0.01 -0.03 0.03 0.01 8 1 0.03 -0.06 0.53 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.02 0.00 -0.17 0.02 -0.01 -0.02 0.02 0.01 -0.01 10 8 0.22 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 12 8 0.03 -0.10 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.05 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.01 14 8 0.00 -0.16 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 -0.01 -0.21 -0.10 0.00 -0.01 0.00 0.00 -0.02 -0.01 16 6 -0.07 0.07 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.15 0.16 0.06 0.01 0.01 0.00 0.01 0.01 0.00 18 8 -0.02 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.13 -0.17 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 20 1 -0.13 -0.13 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.10 -0.18 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.00 -0.01 0.08 0.02 0.05 -0.05 0.01 -0.06 24 6 0.01 -0.03 0.00 0.00 0.10 -0.04 0.02 -0.07 0.04 25 6 0.00 0.01 0.01 -0.01 -0.07 0.05 -0.01 0.04 -0.03 26 6 0.00 0.01 0.00 -0.07 0.01 0.01 0.08 -0.02 -0.02 27 6 0.00 0.02 0.00 -0.04 -0.07 -0.01 0.00 0.06 0.04 28 1 -0.04 0.01 -0.02 0.22 0.09 0.11 -0.16 -0.08 -0.10 29 1 -0.03 -0.01 -0.02 0.08 -0.03 0.14 -0.04 0.02 -0.12 30 1 0.06 -0.05 0.00 -0.14 0.13 0.01 0.13 -0.09 -0.02 31 1 0.04 0.07 -0.03 -0.07 -0.16 0.00 0.00 0.07 0.05 32 1 -0.01 -0.05 -0.02 0.04 0.20 0.03 0.05 -0.14 0.03 33 8 0.00 0.02 0.00 -0.02 -0.06 -0.02 0.03 0.02 0.03 34 8 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 -0.03 35 8 0.00 0.00 0.00 0.02 0.02 -0.03 -0.02 -0.01 0.01 36 1 0.00 0.00 0.01 0.05 0.08 -0.03 -0.06 -0.10 0.08 37 8 0.00 -0.01 0.00 0.03 0.03 -0.01 -0.02 -0.03 0.01 38 1 0.03 -0.01 0.02 -0.01 -0.02 -0.01 0.03 0.08 0.00 39 6 0.00 -0.02 0.00 0.00 0.06 -0.01 0.00 -0.04 0.02 40 8 -0.01 0.01 0.00 0.06 -0.02 -0.01 -0.05 0.01 0.00 41 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 42 6 0.01 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 -0.01 43 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 44 1 0.03 0.00 0.00 -0.07 0.00 0.01 0.03 0.01 0.00 45 1 0.01 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 46 6 0.01 -0.01 0.01 0.11 -0.09 0.09 -0.06 0.09 -0.05 47 6 -0.02 0.00 0.02 0.31 0.14 -0.07 0.19 -0.07 -0.15 48 6 0.00 -0.01 -0.01 0.10 0.01 0.06 -0.05 0.10 0.11 49 6 -0.01 -0.01 0.01 -0.18 0.02 -0.02 0.07 0.15 -0.09 50 6 -0.01 0.01 -0.01 -0.02 -0.08 -0.10 0.10 -0.07 0.10 51 1 0.02 -0.01 0.02 0.09 0.02 0.29 -0.19 0.12 -0.22 52 1 0.03 -0.01 0.01 -0.08 -0.03 -0.03 -0.30 0.08 -0.06 53 1 -0.03 -0.02 0.02 -0.09 -0.02 -0.07 0.20 0.19 -0.11 54 1 0.00 0.00 -0.02 -0.05 -0.07 -0.04 0.14 0.00 0.21 55 1 -0.02 0.01 0.02 0.16 0.12 0.23 0.13 -0.08 -0.22 56 8 0.01 0.00 -0.01 -0.15 0.08 0.03 -0.13 0.02 0.10 57 8 0.00 0.00 0.00 -0.14 -0.11 -0.05 -0.01 0.01 -0.01 58 1 0.02 0.01 0.00 -0.18 -0.06 -0.03 -0.18 -0.14 0.02 59 8 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 -0.08 0.00 60 1 0.00 -0.01 0.00 -0.06 0.40 -0.09 -0.05 0.13 -0.04 61 8 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 -0.13 0.00 62 1 0.00 -0.03 -0.01 -0.02 -0.06 -0.03 0.05 0.27 0.15 63 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 65 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 66 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 68 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.03 -0.01 69 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.03 -0.02 100 101 102 A A A Frequencies -- 1077.6445 1081.2808 1086.7205 Red. masses -- 4.3152 6.1204 3.3746 Frc consts -- 2.9526 4.2161 2.3481 IR Inten -- 81.6986 15.1123 99.3618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.11 0.05 0.14 0.02 -0.01 0.00 -0.02 0.03 0.00 3 6 0.02 -0.05 -0.11 0.00 0.03 0.00 0.02 -0.07 -0.01 4 6 -0.03 0.30 0.21 0.00 0.01 0.01 0.00 0.01 0.00 5 6 0.03 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.27 -0.21 -0.30 -0.01 0.04 0.00 0.07 -0.09 -0.06 7 1 -0.01 0.33 0.27 0.03 0.00 0.02 -0.13 0.06 -0.01 8 1 -0.04 0.12 -0.42 0.00 0.01 -0.03 0.01 -0.02 0.07 9 1 0.05 0.03 0.21 -0.02 -0.01 0.00 -0.02 0.02 0.05 10 8 -0.14 -0.04 -0.03 -0.01 0.00 0.00 0.02 -0.01 -0.01 11 8 -0.02 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 12 8 0.00 0.05 0.02 0.00 -0.02 -0.01 0.00 0.04 0.01 13 1 0.13 -0.25 -0.01 -0.01 0.02 -0.01 0.02 -0.04 0.02 14 8 0.00 -0.21 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.06 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.05 -0.01 16 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 20 1 0.02 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.00 21 1 0.02 0.03 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 0.07 -0.11 0.01 -0.01 0.05 0.03 24 6 0.00 0.01 0.00 0.17 -0.01 0.01 0.04 0.01 0.02 25 6 -0.01 0.01 -0.02 0.00 -0.02 0.08 0.05 0.01 0.00 26 6 0.02 -0.01 0.00 -0.09 0.01 -0.01 -0.02 0.06 -0.03 27 6 0.01 0.00 0.01 0.02 -0.07 -0.04 0.02 -0.04 -0.01 28 1 -0.02 -0.04 -0.01 0.08 -0.24 0.00 0.02 0.24 0.05 29 1 0.01 0.01 -0.01 -0.09 -0.06 0.02 -0.01 0.00 0.00 30 1 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.12 0.17 -0.03 31 1 0.00 -0.02 0.02 0.08 0.11 -0.04 -0.02 -0.14 0.00 32 1 0.01 0.00 0.01 0.03 0.11 -0.01 0.08 0.02 0.04 33 8 0.00 0.00 0.00 -0.06 0.03 -0.04 -0.01 -0.02 -0.01 34 8 0.01 0.00 0.00 -0.14 -0.05 0.00 -0.01 0.02 -0.02 35 8 0.00 0.00 0.01 0.02 0.02 -0.04 -0.01 -0.01 0.02 36 1 -0.01 -0.01 0.02 0.03 0.04 -0.05 0.01 0.03 -0.09 37 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.04 0.02 38 1 0.01 0.02 -0.01 0.01 -0.02 0.00 0.03 0.04 0.01 39 6 0.00 0.01 0.01 -0.02 0.20 0.08 0.01 -0.06 -0.05 40 8 0.01 0.00 0.00 0.32 -0.01 -0.03 -0.10 0.00 0.01 41 8 0.00 0.00 0.00 -0.10 -0.06 -0.02 0.04 0.02 0.01 42 6 -0.01 0.00 0.00 -0.27 0.01 0.02 0.08 0.00 -0.01 43 1 0.00 0.00 0.00 -0.13 0.04 0.03 0.05 -0.01 -0.01 44 1 -0.01 0.00 0.00 -0.14 -0.01 0.05 0.04 0.00 -0.01 45 1 0.00 0.00 0.00 -0.18 0.05 0.00 0.05 -0.01 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 0.09 47 6 -0.02 0.00 0.01 -0.04 -0.07 -0.04 0.03 0.01 -0.04 48 6 0.01 0.00 -0.01 -0.12 -0.02 0.01 -0.14 -0.12 0.02 49 6 -0.01 -0.01 0.01 0.15 0.02 -0.03 0.11 -0.09 -0.05 50 6 -0.01 0.00 -0.01 0.04 0.05 0.04 -0.10 -0.02 0.07 51 1 0.01 0.00 0.01 -0.02 -0.01 -0.07 0.03 -0.02 0.08 52 1 0.04 0.00 0.01 -0.30 -0.02 -0.11 -0.29 -0.10 -0.10 53 1 -0.04 -0.01 0.02 0.41 0.01 -0.12 0.49 -0.08 -0.17 54 1 -0.01 -0.01 -0.02 0.00 0.08 0.16 -0.12 -0.02 0.11 55 1 -0.01 0.00 0.00 -0.02 -0.06 -0.01 0.07 0.03 0.22 56 8 0.01 -0.01 -0.01 -0.03 0.03 0.01 -0.05 0.04 -0.01 57 8 0.00 0.00 0.00 0.05 0.04 0.01 0.01 0.00 0.00 58 1 0.02 0.02 0.00 -0.02 -0.05 0.03 -0.11 -0.11 0.02 59 8 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 0.12 -0.02 60 1 0.00 0.00 0.00 0.03 -0.20 0.07 0.05 -0.20 0.10 61 8 0.00 0.01 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 62 1 -0.01 -0.02 -0.02 0.05 0.11 0.07 0.05 0.15 0.05 63 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.09 64 8 0.00 0.00 0.00 -0.01 0.05 0.00 -0.02 0.11 -0.01 65 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 66 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.02 -0.10 0.00 67 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 68 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.07 0.00 69 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 103 104 105 A A A Frequencies -- 1092.3815 1094.4880 1100.4948 Red. masses -- 2.6033 2.8333 4.6568 Frc consts -- 1.8303 1.9997 3.3228 IR Inten -- 5.2029 118.3673 19.3369 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.04 -0.08 0.02 0.00 -0.04 0.02 0.01 -0.01 0.00 3 6 -0.08 0.17 0.05 -0.06 0.10 0.04 0.00 0.00 0.00 4 6 0.06 0.01 0.03 0.06 0.03 0.03 0.00 0.00 0.00 5 6 -0.02 0.02 -0.04 -0.03 0.01 -0.03 0.00 0.00 0.00 6 1 -0.28 0.19 0.23 -0.19 0.10 0.16 -0.02 0.00 0.02 7 1 0.55 -0.15 0.07 0.38 -0.08 0.06 0.03 -0.01 0.00 8 1 -0.06 0.05 -0.26 -0.05 0.03 -0.15 0.00 0.00 -0.01 9 1 0.05 -0.04 -0.12 -0.02 -0.03 -0.04 0.01 0.00 -0.01 10 8 -0.04 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 11 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 12 8 0.01 -0.12 -0.04 0.01 -0.07 -0.02 0.00 0.00 0.00 13 1 -0.04 0.05 -0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 14 8 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 15 1 -0.02 0.25 0.05 -0.02 0.18 0.04 0.00 0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 23 6 -0.04 -0.01 -0.05 0.04 0.04 0.07 0.02 0.02 0.01 24 6 -0.03 0.00 0.00 0.04 -0.03 0.06 0.02 0.01 0.00 25 6 -0.06 0.02 -0.04 0.17 0.04 -0.04 0.00 -0.01 0.02 26 6 0.06 -0.08 0.02 -0.13 0.09 -0.04 -0.01 0.00 -0.01 27 6 0.00 0.06 0.03 0.04 -0.11 -0.05 -0.01 -0.01 0.01 28 1 -0.11 -0.17 -0.08 0.07 0.35 0.08 0.02 0.06 0.01 29 1 -0.03 0.01 -0.07 0.22 0.06 0.01 0.02 0.00 0.03 30 1 0.11 -0.20 0.02 -0.41 0.30 -0.03 -0.01 0.03 -0.01 31 1 0.04 0.10 0.00 0.03 -0.16 -0.06 -0.02 -0.05 0.02 32 1 0.06 -0.06 0.02 -0.06 -0.03 0.01 0.03 0.03 0.01 33 8 0.03 0.00 0.03 -0.05 0.01 -0.05 -0.01 -0.01 0.00 34 8 0.04 0.03 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.01 35 8 0.00 0.00 0.00 -0.04 -0.04 0.07 0.00 0.01 -0.01 36 1 -0.03 -0.07 0.09 0.02 0.09 -0.15 0.01 0.01 0.01 37 8 0.01 0.03 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 38 1 -0.04 -0.05 -0.01 -0.03 -0.09 0.03 0.01 0.02 0.00 39 6 0.00 0.01 0.03 0.00 -0.03 -0.06 0.00 -0.01 -0.01 40 8 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 41 8 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 44 1 -0.03 0.01 0.00 0.05 -0.01 -0.01 -0.02 0.00 -0.02 45 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 -0.01 46 6 0.02 0.00 0.05 -0.01 0.01 -0.04 -0.08 0.03 0.12 47 6 0.02 0.03 0.00 0.00 -0.03 -0.01 -0.05 -0.11 0.03 48 6 -0.03 -0.06 0.01 0.01 0.05 0.00 0.06 0.19 -0.02 49 6 0.01 -0.04 -0.01 0.01 0.02 0.00 -0.01 0.08 0.01 50 6 -0.06 -0.03 0.02 0.04 0.02 0.00 0.02 -0.03 -0.06 51 1 0.01 0.01 0.06 -0.02 0.00 -0.08 -0.10 0.17 0.43 52 1 -0.05 -0.05 -0.01 0.01 0.05 0.00 0.09 0.18 -0.01 53 1 0.10 -0.02 -0.04 -0.02 0.01 0.00 -0.25 0.07 0.09 54 1 -0.06 -0.05 -0.01 0.06 0.05 0.05 -0.06 -0.14 -0.20 55 1 0.05 0.04 0.11 -0.03 -0.04 -0.09 -0.15 -0.14 -0.18 56 8 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.04 57 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.02 58 1 -0.06 -0.05 0.00 0.03 0.03 0.00 0.29 0.23 -0.03 59 8 0.01 0.05 -0.01 0.00 -0.04 0.00 -0.02 -0.13 0.01 60 1 0.01 -0.04 0.03 -0.01 0.01 -0.01 -0.03 0.03 -0.06 61 8 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.00 62 1 0.00 0.06 0.00 0.01 -0.03 0.01 -0.01 -0.03 0.01 63 6 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.08 -0.02 -0.09 64 8 -0.01 0.05 -0.01 0.01 -0.04 0.01 -0.06 0.28 -0.06 65 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.07 0.05 66 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.06 -0.24 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.03 68 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.01 -0.20 0.00 69 1 0.01 -0.03 0.00 -0.01 0.03 -0.01 0.06 -0.14 0.04 106 107 108 A A A Frequencies -- 1106.6020 1110.8534 1112.0788 Red. masses -- 4.2883 4.6865 4.0364 Frc consts -- 3.0940 3.4073 2.9411 IR Inten -- 42.3392 83.9413 94.3464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.12 0.00 0.09 -0.06 0.00 -0.04 2 6 0.01 -0.02 -0.03 0.13 -0.06 0.05 -0.07 0.03 -0.02 3 6 -0.05 -0.01 0.04 0.09 0.09 -0.08 -0.04 -0.04 0.03 4 6 0.06 0.03 0.03 -0.15 -0.07 -0.04 0.06 0.03 0.02 5 6 -0.03 0.00 -0.03 0.08 0.00 0.05 -0.03 0.00 -0.02 6 1 -0.16 -0.12 0.17 0.08 0.27 -0.11 0.00 -0.10 0.02 7 1 0.23 -0.02 0.05 -0.09 -0.06 -0.02 -0.01 0.04 0.00 8 1 -0.04 0.02 -0.09 0.04 0.04 -0.23 -0.01 -0.03 0.14 9 1 0.12 0.01 -0.14 -0.03 -0.08 0.12 -0.01 0.04 -0.03 10 8 0.00 0.01 0.01 -0.10 -0.01 -0.01 0.05 0.00 0.00 11 8 -0.01 0.03 -0.06 -0.09 0.02 0.04 0.05 -0.02 -0.01 12 8 0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.02 0.00 13 1 0.03 -0.09 0.00 -0.07 0.21 -0.02 0.03 -0.08 0.01 14 8 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 15 1 -0.02 0.16 0.04 0.04 -0.23 -0.06 -0.02 0.08 0.02 16 6 0.00 0.01 0.00 -0.02 -0.04 -0.02 0.01 0.02 0.01 17 8 -0.03 -0.04 0.01 0.11 0.17 -0.01 -0.05 -0.08 0.01 18 8 0.01 0.01 0.00 -0.05 -0.05 0.02 0.02 0.02 -0.01 19 6 0.02 0.02 0.01 -0.10 -0.11 -0.06 0.04 0.05 0.03 20 1 0.02 0.03 -0.01 -0.04 -0.04 0.05 0.02 0.01 -0.03 21 1 -0.03 -0.03 -0.01 0.09 0.10 0.06 -0.04 -0.05 -0.03 22 1 0.02 0.04 0.00 -0.12 -0.19 -0.03 0.06 0.09 0.01 23 6 0.06 0.10 0.01 0.03 0.05 0.01 -0.04 -0.04 -0.01 24 6 0.13 0.02 -0.07 0.04 -0.02 0.03 -0.04 0.03 0.01 25 6 -0.15 -0.07 0.22 -0.01 0.03 -0.02 0.04 0.00 -0.06 26 6 -0.01 -0.05 -0.06 -0.05 -0.09 0.02 0.02 0.04 0.02 27 6 -0.05 -0.03 0.14 0.01 -0.02 0.00 0.01 0.02 -0.03 28 1 0.07 0.22 0.02 0.00 0.17 0.00 -0.01 -0.11 0.00 29 1 -0.15 -0.05 0.31 0.12 0.05 -0.02 0.05 0.00 -0.08 30 1 0.23 0.01 -0.08 -0.11 -0.14 0.02 -0.04 0.06 0.02 31 1 -0.14 -0.19 0.19 -0.02 -0.01 0.04 0.04 0.05 -0.07 32 1 0.13 0.16 0.00 0.10 0.00 0.07 0.03 -0.01 0.03 33 8 -0.03 -0.04 0.00 -0.02 0.00 -0.02 0.02 0.00 0.01 34 8 -0.09 -0.04 0.03 -0.01 0.02 -0.01 0.04 0.04 -0.01 35 8 0.08 0.07 -0.14 0.00 -0.01 0.01 -0.02 -0.01 0.03 36 1 0.05 0.01 0.05 -0.03 -0.07 0.05 -0.04 -0.07 -0.04 37 8 0.01 0.01 0.00 0.04 0.07 -0.03 -0.02 -0.02 0.01 38 1 0.11 0.21 -0.02 -0.07 -0.11 -0.02 -0.01 -0.01 0.01 39 6 0.01 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.01 0.01 40 8 -0.10 -0.01 0.01 -0.06 0.00 0.01 0.04 0.00 0.00 41 8 0.02 0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 42 6 0.08 -0.01 -0.01 0.05 -0.01 -0.01 -0.03 0.01 0.01 43 1 0.11 0.01 -0.01 0.05 0.00 -0.01 -0.05 0.00 0.00 44 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 45 1 0.03 0.01 0.02 0.03 0.00 0.01 0.00 -0.01 -0.01 46 6 0.05 -0.04 -0.02 0.08 -0.04 0.03 0.10 -0.05 0.04 47 6 -0.08 -0.05 -0.02 -0.05 0.02 0.04 -0.04 0.09 0.10 48 6 0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.00 0.02 -0.10 49 6 0.04 0.08 0.03 0.07 0.14 0.03 0.11 0.25 0.06 50 6 0.02 0.03 -0.05 -0.05 -0.06 -0.05 -0.09 -0.11 -0.08 51 1 0.10 -0.07 -0.01 0.12 -0.06 0.05 0.17 -0.07 0.12 52 1 -0.10 -0.04 -0.05 -0.21 -0.07 -0.13 -0.35 -0.11 -0.23 53 1 0.12 0.05 -0.01 0.17 0.16 0.01 0.21 0.30 0.05 54 1 -0.06 0.02 0.06 -0.16 -0.11 -0.02 -0.23 -0.21 -0.10 55 1 -0.13 -0.05 -0.02 -0.09 0.02 0.08 -0.08 0.08 0.16 56 8 -0.01 0.03 0.00 0.01 0.01 -0.02 0.03 0.00 -0.05 57 8 0.05 0.04 0.01 0.01 0.00 0.01 -0.03 -0.04 0.01 58 1 0.00 -0.01 0.02 0.09 0.07 -0.01 0.20 0.18 -0.03 59 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.01 60 1 -0.01 0.03 -0.01 -0.01 -0.04 0.02 -0.02 -0.08 0.04 61 8 -0.02 -0.05 0.00 -0.02 -0.08 0.01 -0.04 -0.15 0.01 62 1 -0.01 -0.06 0.00 -0.01 0.05 0.05 0.02 0.12 0.11 63 6 -0.02 0.01 0.02 -0.02 0.00 0.00 -0.02 0.01 0.00 64 8 0.01 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.05 0.01 65 8 -0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 0.00 66 6 -0.01 0.05 0.00 -0.01 0.03 0.00 -0.01 0.04 0.00 67 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.01 0.03 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 69 1 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 109 110 111 A A A Frequencies -- 1117.0174 1123.8129 1125.0506 Red. masses -- 3.6906 3.9686 3.4981 Frc consts -- 2.7131 2.9531 2.6087 IR Inten -- 128.6358 48.2093 44.9569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.03 0.00 0.02 0.06 0.00 0.03 2 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.02 -0.02 3 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 -0.03 -0.02 0.04 -0.02 0.01 0.03 -0.07 -0.03 0.10 7 1 0.05 -0.01 0.01 0.06 -0.02 0.00 0.16 -0.04 0.01 8 1 -0.01 0.01 -0.06 -0.02 0.02 -0.10 -0.04 0.05 -0.22 9 1 0.02 0.00 -0.04 0.00 0.00 -0.06 0.01 0.01 -0.14 10 8 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 11 8 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 -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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 17 8 0.01 0.01 0.00 0.02 0.03 0.00 0.04 0.06 -0.01 18 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 19 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.04 -0.03 20 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 0.04 21 1 0.01 0.01 0.01 0.03 0.04 0.02 0.06 0.08 0.05 22 1 -0.01 -0.02 0.00 -0.03 -0.05 0.00 -0.07 -0.10 -0.01 23 6 0.03 0.02 0.01 0.02 -0.03 0.00 0.08 -0.02 0.03 24 6 0.04 -0.01 -0.01 -0.03 0.09 -0.01 0.00 0.07 0.00 25 6 -0.03 -0.01 0.05 -0.01 -0.01 -0.07 0.02 -0.02 -0.04 26 6 0.01 0.00 -0.02 0.14 0.08 -0.04 0.18 0.16 -0.10 27 6 -0.02 -0.01 0.03 -0.04 0.03 0.00 -0.07 0.00 0.01 28 1 0.03 0.05 0.01 0.11 -0.15 0.04 0.20 -0.09 0.08 29 1 -0.08 -0.02 0.05 -0.22 -0.07 -0.13 -0.28 -0.10 -0.14 30 1 0.08 0.01 -0.03 0.15 0.14 -0.04 0.22 0.31 -0.11 31 1 -0.04 -0.04 0.05 -0.06 -0.07 -0.02 -0.13 -0.16 0.02 32 1 0.00 0.04 -0.01 -0.01 0.13 0.01 -0.06 0.18 0.00 33 8 -0.01 0.00 -0.01 0.01 -0.03 0.00 -0.02 -0.02 -0.02 34 8 -0.03 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.02 0.01 35 8 0.02 0.01 -0.03 -0.02 -0.01 0.03 -0.02 0.00 0.02 36 1 0.01 0.00 -0.01 -0.02 -0.01 -0.05 0.00 0.03 -0.05 37 8 0.00 -0.01 0.01 -0.06 -0.08 0.05 -0.10 -0.14 0.08 38 1 0.03 0.06 0.00 0.05 0.12 0.02 0.11 0.25 0.04 39 6 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 40 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 44 1 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.00 46 6 -0.06 0.06 -0.05 0.13 -0.14 0.03 -0.07 0.06 -0.02 47 6 0.15 0.17 0.15 -0.01 -0.14 -0.05 -0.02 0.07 0.03 48 6 -0.10 0.14 -0.10 -0.01 0.19 -0.02 0.02 -0.12 0.01 49 6 0.12 -0.09 -0.03 0.04 -0.13 0.01 -0.03 0.09 0.01 50 6 0.01 0.07 0.08 -0.10 0.01 0.01 0.05 0.00 -0.03 51 1 -0.12 0.06 -0.17 0.13 -0.11 0.08 -0.04 0.04 0.00 52 1 -0.07 0.16 -0.11 -0.02 0.28 -0.12 0.01 -0.18 0.06 53 1 0.01 -0.11 -0.01 0.18 -0.24 -0.09 -0.09 0.14 0.05 54 1 -0.02 0.04 0.05 -0.06 0.07 0.11 0.02 -0.03 -0.07 55 1 0.18 0.16 -0.04 -0.25 -0.18 -0.12 0.11 0.09 0.07 56 8 0.06 -0.07 -0.02 -0.09 0.11 0.00 0.05 -0.06 0.00 57 8 -0.13 -0.14 0.01 0.04 0.05 0.03 -0.01 -0.02 -0.02 58 1 0.39 0.36 -0.09 0.30 0.24 -0.02 -0.17 -0.14 0.02 59 8 -0.02 -0.07 0.00 -0.01 -0.10 0.00 0.01 0.06 0.00 60 1 0.01 -0.48 0.17 -0.01 -0.13 0.01 0.00 0.11 -0.02 61 8 0.00 0.02 -0.01 0.00 0.06 -0.01 0.00 -0.04 0.01 62 1 -0.02 0.13 0.01 -0.01 -0.03 -0.04 0.02 -0.04 0.02 63 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 64 8 0.00 -0.01 0.00 0.02 -0.07 0.02 -0.01 0.03 -0.01 65 8 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 66 6 -0.01 0.01 0.01 -0.01 0.06 0.00 0.00 -0.03 0.00 67 1 0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 68 1 0.01 0.02 -0.01 -0.01 0.04 0.01 0.00 -0.02 0.00 69 1 0.00 0.03 -0.02 -0.01 0.00 0.00 0.01 0.01 0.01 112 113 114 A A A Frequencies -- 1142.9710 1145.3473 1165.8287 Red. masses -- 3.6307 2.5292 1.2949 Frc consts -- 2.7946 1.9548 1.0369 IR Inten -- 50.3425 117.3996 9.6944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 -0.08 -0.01 -0.03 -0.02 0.00 -0.02 2 6 0.07 -0.03 -0.03 0.04 -0.01 0.13 -0.01 0.00 0.02 3 6 0.00 0.01 -0.02 0.02 0.16 -0.05 -0.01 0.02 0.00 4 6 -0.03 0.00 0.02 -0.11 -0.03 0.02 0.00 0.00 0.01 5 6 0.02 0.00 0.01 0.06 0.00 0.04 0.00 0.00 0.00 6 1 0.05 0.02 -0.07 0.14 0.45 -0.24 0.02 0.06 -0.04 7 1 -0.17 0.03 0.00 -0.18 -0.03 -0.02 -0.04 -0.01 -0.02 8 1 0.06 -0.05 0.24 0.11 -0.09 0.33 0.02 -0.02 0.09 9 1 0.19 -0.02 -0.05 0.01 -0.06 0.39 0.00 0.00 0.06 10 8 0.04 0.00 0.01 0.01 -0.03 -0.05 0.01 0.00 -0.01 11 8 -0.03 0.03 -0.02 0.00 0.00 -0.03 0.02 0.00 -0.02 12 8 0.00 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.11 0.18 0.00 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 -0.01 0.03 -0.14 -0.04 0.00 0.02 0.00 16 6 0.00 0.04 -0.05 0.01 0.03 -0.05 0.00 0.00 0.01 17 8 -0.04 -0.07 0.01 -0.04 -0.07 0.01 -0.04 0.03 0.03 18 8 0.03 0.02 0.00 0.03 0.03 0.00 0.00 0.00 0.00 19 6 0.03 0.04 0.05 0.03 0.04 0.06 0.10 -0.06 -0.07 20 1 -0.02 -0.03 -0.09 -0.04 -0.07 -0.10 0.32 0.65 0.16 21 1 -0.11 -0.17 -0.10 -0.09 -0.16 -0.10 -0.32 -0.08 0.16 22 1 0.12 0.19 0.00 0.14 0.20 0.00 -0.45 -0.26 -0.03 23 6 0.22 0.02 0.10 -0.04 0.00 -0.02 0.01 0.00 0.00 24 6 0.03 -0.03 0.07 0.02 0.04 -0.02 0.01 0.00 0.00 25 6 0.01 0.07 -0.15 -0.01 -0.02 0.04 0.00 0.00 -0.01 26 6 0.09 -0.12 0.04 0.03 0.06 -0.06 0.00 -0.01 0.00 27 6 -0.16 -0.01 0.09 0.03 0.00 0.01 -0.01 0.00 0.01 28 1 0.26 0.09 0.10 -0.04 -0.05 -0.02 0.00 -0.02 0.00 29 1 0.00 0.01 -0.40 -0.07 -0.02 0.10 0.01 0.00 -0.01 30 1 0.14 -0.27 0.04 -0.02 0.19 -0.06 -0.01 0.00 0.00 31 1 -0.23 -0.03 0.18 0.03 -0.11 -0.04 -0.01 -0.02 0.01 32 1 -0.01 0.15 0.12 0.02 0.03 -0.02 0.00 0.01 0.01 33 8 -0.10 0.04 -0.10 0.02 -0.03 0.03 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 35 8 -0.04 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.07 -0.09 0.15 0.02 0.03 -0.05 0.00 0.00 0.01 37 8 0.00 0.05 -0.03 -0.03 -0.05 0.03 0.00 0.00 0.00 38 1 -0.02 0.03 -0.04 0.05 0.03 0.04 0.00 0.00 0.00 39 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.09 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 44 1 -0.08 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 45 1 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 51 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.03 -0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 -0.03 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1177.1543 1179.8290 1184.6545 Red. masses -- 3.9748 1.2708 1.2735 Frc consts -- 3.2451 1.0422 1.0530 IR Inten -- 101.0450 7.0536 2.9387 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 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.02 -0.01 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 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 -0.09 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 0.00 24 6 0.17 0.24 0.06 -0.02 -0.02 -0.01 0.02 0.02 0.01 25 6 -0.03 -0.04 -0.16 0.00 0.00 0.01 -0.01 0.00 -0.01 26 6 0.03 -0.07 0.06 0.00 0.01 0.00 0.00 -0.01 0.00 27 6 0.02 0.10 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 28 1 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 29 1 0.22 0.00 -0.20 -0.01 0.00 0.02 0.03 0.00 -0.01 30 1 -0.42 -0.02 0.08 0.03 0.00 -0.01 -0.04 0.00 0.01 31 1 -0.01 -0.13 -0.11 0.00 0.01 0.01 -0.01 -0.03 0.00 32 1 0.15 0.33 0.10 -0.01 -0.03 -0.01 0.02 0.03 0.01 33 8 0.05 -0.15 0.06 0.00 0.01 0.00 0.00 -0.02 0.00 34 8 -0.15 -0.08 0.03 0.01 0.01 0.00 -0.02 -0.01 0.00 35 8 -0.02 -0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.05 -0.06 0.12 0.00 0.00 -0.01 -0.01 -0.01 0.02 37 8 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 -0.09 -0.04 0.01 0.01 0.00 -0.01 0.00 0.00 39 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 40 8 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 41 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.03 -0.04 0.00 0.00 0.01 0.01 -0.02 0.13 43 1 0.27 0.02 0.01 -0.04 0.00 0.00 -0.53 0.12 -0.18 44 1 -0.14 0.04 0.09 0.01 0.00 -0.01 -0.24 -0.02 -0.26 45 1 -0.14 0.06 0.08 0.02 -0.01 -0.01 0.69 0.03 -0.18 46 6 -0.02 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.06 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.01 51 1 0.02 0.01 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 52 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 53 1 0.04 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.03 0.08 0.05 0.01 0.00 0.00 0.00 0.00 -0.03 55 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 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 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.10 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.01 0.01 0.00 0.05 0.02 0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.03 -0.01 -0.02 -0.12 -0.04 -0.05 0.00 0.00 0.00 67 1 0.05 0.03 0.04 0.25 -0.10 0.16 -0.01 0.00 0.00 68 1 0.07 -0.15 0.03 0.31 -0.48 0.07 -0.01 0.01 0.00 69 1 0.00 0.20 0.02 -0.02 0.73 -0.02 0.00 -0.01 0.00 118 119 120 A A A Frequencies -- 1189.9564 1193.3604 1204.8522 Red. masses -- 1.9003 1.4817 1.3900 Frc consts -- 1.5854 1.2433 1.1889 IR Inten -- 224.9431 20.8100 9.4546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.04 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.05 0.14 -0.08 -0.03 -0.03 0.04 0.00 0.00 0.00 7 1 -0.06 -0.07 -0.11 0.04 0.01 0.03 -0.01 0.00 -0.01 8 1 0.02 -0.01 0.13 -0.01 0.01 -0.07 0.00 0.00 0.02 9 1 -0.04 0.01 0.20 0.00 0.00 -0.04 0.01 0.00 0.00 10 8 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.09 -0.02 -0.08 -0.02 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 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.14 0.03 0.01 -0.05 -0.01 0.00 0.01 0.00 16 6 0.03 -0.05 0.08 -0.01 0.01 -0.02 0.00 0.00 0.00 17 8 0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 0.04 -0.09 0.02 -0.01 0.03 0.00 0.00 0.00 20 1 -0.05 -0.25 0.20 0.02 0.08 -0.06 0.00 -0.01 0.01 21 1 0.40 0.50 0.16 -0.12 -0.15 -0.05 0.01 0.02 0.01 22 1 -0.06 -0.38 0.05 0.01 0.12 -0.02 0.00 -0.01 0.00 23 6 0.03 0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 24 6 0.02 0.01 0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 25 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 26 6 0.01 -0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 27 6 -0.04 0.01 0.06 -0.01 0.03 0.01 0.00 0.00 0.00 28 1 0.02 0.07 0.01 0.00 0.21 0.00 0.00 0.00 0.00 29 1 0.07 0.02 -0.05 0.04 0.01 0.00 -0.01 0.00 0.01 30 1 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 31 1 -0.06 -0.03 0.07 -0.04 -0.01 0.04 0.00 0.01 0.00 32 1 0.02 0.04 0.03 0.03 0.05 0.02 -0.01 -0.01 0.00 33 8 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.03 0.05 -0.01 -0.02 0.03 0.00 0.00 -0.01 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 39 6 -0.01 -0.04 -0.01 -0.03 -0.10 -0.03 0.00 0.00 0.00 40 8 0.02 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 42 6 -0.01 0.04 0.00 -0.03 0.13 0.02 0.00 0.00 0.00 43 1 -0.10 -0.06 0.04 -0.44 -0.21 0.10 -0.01 0.00 0.00 44 1 0.21 -0.02 -0.01 0.68 -0.08 -0.09 0.01 0.00 0.00 45 1 -0.07 -0.08 -0.02 -0.15 -0.27 -0.08 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.10 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 53 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.01 -0.01 54 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 8 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 65 8 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 0.06 -0.01 -0.12 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.72 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.46 0.21 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.17 0.32 121 122 123 A A A Frequencies -- 1208.3116 1238.7448 1239.4368 Red. masses -- 2.4025 1.3330 1.2753 Frc consts -- 2.0667 1.2051 1.1542 IR Inten -- 106.0597 53.8852 27.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.07 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 0.09 0.08 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 -0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 0.07 0.14 0.09 -0.03 -0.06 0.02 -0.01 -0.02 7 1 0.34 0.04 0.15 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.04 -0.41 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.30 0.04 0.23 0.04 0.01 -0.10 0.01 0.00 -0.03 10 8 -0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.15 -0.05 -0.11 0.01 -0.01 0.02 0.00 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.12 0.00 0.02 -0.09 0.00 0.01 -0.02 0.00 14 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.04 -0.30 -0.08 0.01 -0.06 -0.01 0.00 -0.01 0.00 16 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.03 0.06 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.06 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.18 -0.27 -0.10 -0.01 -0.02 -0.01 0.00 -0.01 0.00 22 1 0.08 0.26 -0.04 0.02 0.03 0.00 0.00 0.01 0.00 23 6 0.02 -0.01 0.02 0.02 -0.03 0.03 0.00 -0.01 0.01 24 6 0.01 0.00 0.01 0.01 -0.06 0.01 0.01 -0.01 0.00 25 6 0.00 0.00 -0.02 -0.08 -0.01 -0.01 -0.02 0.00 0.00 26 6 0.00 -0.02 0.03 0.02 -0.03 0.02 0.00 -0.01 0.00 27 6 -0.04 0.00 0.05 -0.01 0.08 -0.04 0.00 0.02 -0.01 28 1 0.02 -0.02 0.02 0.04 -0.14 0.03 0.01 -0.03 0.01 29 1 0.07 0.01 -0.07 0.53 0.18 0.22 0.14 0.04 0.05 30 1 0.00 -0.04 0.03 -0.15 0.42 0.00 -0.04 0.11 0.00 31 1 -0.06 -0.01 0.08 -0.01 -0.29 -0.20 0.00 -0.07 -0.05 32 1 0.01 0.03 0.02 0.09 -0.11 0.03 0.03 -0.01 0.01 33 8 -0.01 0.00 -0.01 -0.01 0.04 -0.03 0.00 0.01 -0.01 34 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.02 0.04 -0.05 -0.10 0.17 -0.01 -0.03 0.05 37 8 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 38 1 0.00 0.02 -0.02 0.15 0.26 -0.02 0.04 0.07 -0.01 39 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.08 0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 44 1 -0.11 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.02 0.05 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 47 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.04 48 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 0.09 -0.01 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 51 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.07 -0.04 0.03 52 1 0.00 0.00 0.00 0.04 -0.05 0.05 0.09 0.21 -0.03 53 1 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.17 0.01 0.09 54 1 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.05 -0.09 55 1 0.00 0.00 0.00 -0.09 -0.03 -0.15 0.33 0.07 0.52 56 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.04 58 1 0.00 0.00 0.00 0.14 0.12 -0.02 -0.48 -0.42 0.06 59 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 60 1 0.00 0.00 0.00 0.01 -0.06 0.02 -0.02 0.05 -0.02 61 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 62 1 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.01 0.07 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 1 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 69 1 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 124 125 126 A A A Frequencies -- 1245.8619 1256.1584 1261.1521 Red. masses -- 1.2479 1.2349 1.4243 Frc consts -- 1.1412 1.1480 1.3347 IR Inten -- 91.1348 17.3435 65.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.02 0.03 -0.07 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.09 -0.08 4 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.03 -0.01 0.02 6 1 0.03 0.05 -0.04 -0.03 0.01 0.02 -0.45 0.30 0.29 7 1 -0.32 -0.23 -0.48 0.00 0.00 0.01 -0.07 0.07 0.02 8 1 -0.01 0.03 0.06 0.00 0.00 -0.01 0.00 0.03 -0.16 9 1 -0.05 0.00 0.05 0.00 0.00 0.02 -0.10 -0.03 0.19 10 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 11 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.18 0.54 0.03 14 8 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 15 1 -0.07 0.66 0.16 0.00 0.01 0.00 -0.02 0.25 0.06 16 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.02 -0.04 17 8 0.01 0.04 -0.05 0.00 0.00 0.00 -0.01 -0.03 0.03 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.02 20 1 -0.01 0.07 -0.11 0.00 0.00 0.00 0.01 -0.04 0.05 21 1 -0.09 -0.17 -0.07 0.00 0.01 0.00 0.03 0.07 0.03 22 1 0.08 0.22 -0.03 0.00 -0.01 0.00 -0.04 -0.10 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 24 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 27 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.04 -0.02 28 1 0.00 0.01 0.00 0.00 0.03 0.00 0.05 -0.11 0.03 29 1 0.02 0.00 0.00 -0.02 -0.02 -0.06 0.09 0.04 0.07 30 1 0.00 0.02 0.00 0.02 -0.04 0.00 -0.05 -0.01 -0.01 31 1 -0.01 0.01 0.02 0.00 0.06 0.03 -0.06 -0.19 -0.02 32 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 33 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 34 8 0.00 0.00 0.00 -0.01 -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 0.00 0.00 0.01 0.00 0.01 0.03 -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 0.00 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.02 0.01 0.00 0.03 0.00 0.01 -0.01 -0.01 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 -0.02 -0.04 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.07 -0.05 0.08 -0.01 0.00 -0.02 52 1 0.00 0.00 0.00 0.46 0.06 0.28 -0.01 0.00 -0.01 53 1 0.00 0.00 0.00 -0.29 0.37 0.27 0.01 -0.01 -0.01 54 1 0.00 0.00 0.00 -0.10 -0.16 -0.32 -0.01 0.00 0.01 55 1 0.00 0.00 0.00 0.01 -0.03 -0.12 0.00 0.00 0.01 56 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.05 0.05 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.03 -0.32 0.10 0.00 0.01 0.00 61 8 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.08 0.27 0.12 -0.01 -0.01 -0.01 63 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 8 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 0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1275.6129 1293.7229 1297.0777 Red. masses -- 1.2747 1.7817 1.2080 Frc consts -- 1.2221 1.7569 1.1974 IR Inten -- 36.4192 59.5844 108.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 -0.02 -0.11 -0.09 0.03 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.11 -0.03 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.05 0.02 -0.05 0.00 0.00 0.00 6 1 -0.09 0.08 0.06 0.10 0.52 -0.31 0.00 0.00 0.00 7 1 0.00 0.01 0.01 -0.10 0.29 0.27 0.00 0.00 0.00 8 1 0.00 0.01 -0.04 -0.01 -0.03 0.14 0.00 0.00 0.00 9 1 0.05 0.00 0.02 0.25 0.05 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 0.09 0.01 -0.12 0.40 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.01 -0.14 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 -0.04 0.09 0.00 0.00 0.00 17 8 0.00 -0.01 0.01 0.01 0.04 -0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 20 1 0.01 0.01 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 21 1 0.01 0.02 0.01 -0.01 -0.07 -0.02 0.00 0.00 0.00 22 1 -0.02 -0.03 0.00 0.06 0.16 -0.03 0.00 0.00 0.00 23 6 -0.02 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 25 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.01 -0.01 0.01 27 6 -0.03 -0.06 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 28 1 -0.11 0.48 -0.05 0.00 -0.09 0.00 0.00 0.02 0.00 29 1 0.16 0.01 -0.08 -0.03 -0.02 -0.05 -0.03 0.01 0.06 30 1 0.17 0.39 0.00 0.04 0.10 0.00 -0.02 0.02 0.01 31 1 0.06 0.55 0.13 0.02 0.10 0.03 0.00 0.02 0.00 32 1 0.05 0.00 0.02 0.00 0.00 0.00 0.03 -0.05 0.01 33 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 -0.07 0.12 0.00 0.00 0.00 0.01 0.00 -0.05 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.15 0.25 -0.02 0.05 0.09 -0.01 0.01 0.01 0.00 39 6 -0.01 -0.04 -0.04 0.01 0.05 0.02 0.00 -0.01 0.00 40 8 0.04 0.05 0.01 -0.03 -0.03 -0.01 0.01 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 -0.03 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 0.00 43 1 0.14 0.07 -0.02 -0.10 -0.04 0.01 0.00 0.01 -0.01 44 1 -0.10 0.00 0.02 0.04 0.01 -0.01 -0.01 0.00 0.00 45 1 0.05 0.08 0.01 -0.03 -0.05 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 -0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 51 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.20 52 1 -0.04 -0.01 -0.02 0.01 0.00 0.00 0.42 0.17 0.13 53 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.17 -0.15 -0.13 54 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.06 0.08 0.38 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 60 1 0.00 0.03 -0.01 0.00 -0.01 0.00 0.04 -0.46 0.14 61 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 62 1 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.08 -0.42 -0.14 63 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 8 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 -0.01 0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 68 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 130 131 132 A A A Frequencies -- 1299.5636 1316.9571 1322.3291 Red. masses -- 2.0977 1.3261 1.7752 Frc consts -- 2.0873 1.3551 1.8288 IR Inten -- 242.5560 17.5137 153.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 -0.08 2 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 3 6 0.04 0.02 -0.02 0.00 0.00 0.00 0.07 0.04 -0.05 4 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.06 -0.01 0.05 5 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.05 6 1 -0.05 -0.09 0.09 0.00 0.00 0.00 -0.26 -0.19 0.32 7 1 0.02 -0.11 -0.12 0.00 0.00 0.00 0.10 0.09 0.24 8 1 0.00 0.02 -0.09 0.00 0.00 0.00 0.08 -0.08 0.42 9 1 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.30 -0.07 0.11 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 11 8 0.01 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 -0.01 0.00 0.00 13 1 0.01 -0.07 0.01 0.00 0.00 0.00 0.03 -0.09 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.09 0.02 0.00 0.00 0.00 0.01 -0.07 -0.02 16 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.02 -0.06 0.13 17 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 0.05 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.03 20 1 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.11 -0.07 21 1 0.00 0.03 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 22 1 -0.03 -0.08 0.02 0.00 0.00 0.00 0.08 0.19 -0.04 23 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 25 6 0.03 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 26 6 -0.06 -0.04 0.05 0.00 0.00 0.00 0.01 0.05 -0.02 27 6 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.03 0.00 28 1 0.10 -0.34 0.03 0.02 -0.02 0.01 0.09 -0.05 0.04 29 1 0.00 -0.06 -0.30 0.02 0.01 0.00 0.32 0.04 -0.09 30 1 0.22 0.32 0.00 0.02 -0.01 0.00 0.13 -0.06 -0.03 31 1 0.12 0.31 -0.04 0.00 -0.01 -0.01 -0.07 0.10 0.16 32 1 -0.01 0.02 0.00 0.08 -0.05 0.03 0.05 -0.01 0.02 33 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 34 8 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.03 0.05 0.00 0.01 -0.01 -0.05 -0.09 0.15 37 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 38 1 0.20 0.34 -0.04 0.00 -0.01 0.00 -0.08 -0.16 0.03 39 6 0.05 0.16 0.06 0.00 0.00 0.00 0.01 0.02 0.01 40 8 -0.09 -0.11 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 41 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.07 0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 43 1 -0.32 -0.15 0.03 -0.01 0.00 -0.01 -0.04 -0.02 0.00 44 1 0.11 0.03 -0.04 0.01 0.00 0.00 0.01 0.00 -0.01 45 1 -0.11 -0.18 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 46 6 0.00 0.00 -0.02 -0.03 -0.02 -0.13 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.00 0.01 0.00 50 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 51 1 0.03 0.00 0.03 0.17 0.19 0.78 0.00 0.00 -0.02 52 1 0.01 0.00 0.00 -0.19 -0.17 0.01 0.01 0.00 0.01 53 1 0.01 -0.03 -0.02 -0.09 0.11 0.10 -0.01 -0.07 -0.02 54 1 0.01 0.01 0.01 -0.21 -0.03 0.32 -0.02 -0.01 0.01 55 1 0.01 0.00 -0.01 0.01 0.00 -0.08 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 60 1 0.00 -0.02 0.01 -0.01 0.12 -0.04 0.00 -0.02 0.01 61 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 -0.01 -0.03 -0.01 0.02 0.12 0.04 -0.03 -0.02 -0.02 63 6 0.00 -0.01 0.02 0.04 0.02 -0.01 0.00 0.00 0.01 64 8 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 66 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 0.01 0.00 69 1 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1327.5692 1329.9393 1336.7498 Red. masses -- 1.5167 3.2785 1.5349 Frc consts -- 1.5749 3.4165 1.6160 IR Inten -- 10.3131 257.0417 127.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 -0.01 0.03 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 4 6 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.15 0.04 -0.17 -0.03 -0.02 0.04 -0.01 -0.03 0.00 7 1 -0.05 -0.01 -0.08 0.01 0.01 0.03 0.00 0.02 0.02 8 1 -0.04 0.03 -0.13 0.01 -0.01 0.06 0.01 -0.01 0.08 9 1 0.04 0.01 0.02 -0.05 0.00 -0.02 -0.10 0.01 -0.06 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.01 0.01 -0.01 0.01 0.00 0.00 0.02 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 0.02 -0.01 0.00 -0.01 0.00 0.00 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 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.04 0.01 16 6 -0.01 0.03 -0.06 0.00 0.00 0.01 -0.01 0.01 -0.02 17 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 21 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.04 -0.09 0.02 0.01 0.01 0.00 -0.01 -0.02 0.01 23 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.00 24 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 25 6 -0.04 -0.03 0.00 -0.01 0.00 -0.02 -0.04 -0.03 -0.06 26 6 0.01 0.12 -0.06 0.03 -0.02 0.01 0.12 0.01 0.00 27 6 0.00 -0.06 0.01 -0.01 0.01 0.00 -0.06 -0.07 -0.01 28 1 -0.08 0.02 -0.04 -0.05 0.07 -0.02 -0.10 0.06 -0.06 29 1 0.60 0.08 -0.15 -0.16 0.01 0.20 -0.12 0.09 0.59 30 1 0.23 -0.26 -0.05 -0.14 0.03 0.02 -0.39 0.00 0.04 31 1 0.02 0.11 0.06 -0.01 0.03 0.00 0.08 0.39 -0.01 32 1 0.07 0.05 0.05 0.01 -0.06 0.00 0.15 -0.28 0.00 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 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 35 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 36 1 -0.09 -0.16 0.27 0.04 0.07 -0.12 0.04 0.08 -0.13 37 8 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 0.01 38 1 -0.19 -0.36 0.06 0.01 0.02 -0.01 -0.13 -0.22 0.03 39 6 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 0.07 0.01 40 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.04 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 43 1 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.10 -0.05 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 45 1 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.04 -0.05 0.00 46 6 0.01 -0.01 -0.01 0.06 -0.03 -0.11 -0.01 0.00 0.01 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.01 0.00 0.01 -0.02 -0.06 0.02 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 0.01 51 1 0.02 -0.02 -0.02 0.22 -0.15 -0.13 -0.02 0.00 -0.02 52 1 0.00 -0.01 0.01 -0.01 0.06 -0.07 -0.01 -0.01 0.00 53 1 -0.03 -0.10 -0.02 0.05 0.30 0.16 0.00 0.01 -0.01 54 1 -0.05 -0.02 0.04 -0.14 -0.01 0.16 -0.08 -0.06 -0.03 55 1 0.01 0.00 -0.01 0.03 0.02 -0.04 -0.02 0.00 0.01 56 8 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.02 0.01 0.00 0.06 -0.02 0.00 0.03 -0.01 61 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 62 1 -0.04 0.00 -0.03 0.09 0.30 0.12 0.01 -0.04 0.00 63 6 -0.01 -0.01 0.04 -0.10 -0.07 0.31 0.01 0.01 -0.03 64 8 0.00 0.01 -0.02 0.02 0.11 -0.17 0.00 -0.01 0.02 65 8 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 66 6 0.00 -0.01 0.01 0.00 -0.10 0.07 0.00 0.01 -0.01 67 1 -0.01 0.00 0.00 -0.09 0.02 0.03 0.01 0.00 0.00 68 1 0.00 0.05 -0.03 0.00 0.39 -0.21 0.00 -0.04 0.02 69 1 0.01 0.03 -0.03 0.07 0.22 -0.20 -0.01 -0.02 0.02 136 137 138 A A A Frequencies -- 1339.4110 1346.3090 1347.3079 Red. masses -- 1.2586 1.7489 1.2932 Frc consts -- 1.3304 1.8677 1.3831 IR Inten -- 0.5383 116.8269 25.1806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.18 0.01 -0.03 0.01 0.00 0.00 2 6 0.02 0.01 -0.02 0.00 0.00 0.05 0.01 0.00 0.00 3 6 -0.02 0.01 0.03 0.01 -0.05 -0.03 -0.01 0.00 0.01 4 6 0.02 0.00 -0.01 -0.06 0.02 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 6 1 0.07 0.01 -0.07 0.04 0.07 -0.09 0.01 0.00 -0.01 7 1 -0.02 0.00 -0.03 0.23 0.00 0.11 -0.01 0.01 0.00 8 1 -0.01 0.01 -0.05 0.07 -0.10 0.64 0.00 0.00 0.01 9 1 -0.05 -0.03 0.12 -0.34 0.07 -0.43 -0.03 -0.01 0.03 10 8 0.00 0.00 0.00 -0.06 0.02 0.02 0.00 0.00 0.00 11 8 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.01 -0.04 -0.01 -0.03 0.18 -0.01 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.02 0.18 0.05 0.00 0.00 0.00 16 6 0.00 0.01 -0.02 -0.03 0.04 -0.07 0.00 0.00 -0.01 17 8 0.00 -0.01 0.01 0.00 -0.04 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 22 1 -0.02 -0.03 0.01 -0.05 -0.09 0.02 -0.01 -0.01 0.00 23 6 -0.10 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 25 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 26 6 0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 27 6 0.04 0.01 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 28 1 0.74 -0.03 0.35 0.03 0.02 0.02 0.10 -0.02 0.05 29 1 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.08 0.02 0.00 30 1 -0.08 0.06 0.00 0.06 0.05 -0.01 0.04 0.00 0.00 31 1 -0.15 0.14 0.33 -0.06 -0.06 0.08 -0.02 0.04 0.06 32 1 0.08 -0.26 -0.05 -0.04 0.05 -0.01 0.10 0.00 0.04 33 8 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.02 0.03 -0.01 -0.01 0.02 0.01 0.02 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.03 0.01 39 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 40 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.03 0.01 0.00 0.02 0.01 0.00 -0.03 0.00 -0.01 44 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.02 50 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.03 -0.08 51 1 0.01 -0.03 -0.04 0.00 0.01 0.02 -0.10 0.09 0.00 52 1 -0.01 -0.03 0.02 0.00 -0.02 0.01 0.09 0.36 -0.26 53 1 -0.03 -0.05 -0.02 -0.01 -0.01 0.00 0.23 0.45 0.16 54 1 -0.09 -0.07 -0.03 0.02 0.01 -0.01 0.29 0.33 0.31 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 60 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.08 0.02 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 62 1 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.08 0.31 0.12 63 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 65 8 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 0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 68 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.03 69 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 139 140 141 A A A Frequencies -- 1360.2360 1361.0377 1363.8993 Red. masses -- 1.3763 1.2910 1.3315 Frc consts -- 1.5004 1.4090 1.4593 IR Inten -- 61.6910 36.8685 3.5969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 2 6 -0.05 -0.01 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.01 -0.06 -0.03 0.00 -0.03 -0.01 0.00 0.00 0.00 4 6 -0.07 0.04 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 5 6 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 7 1 0.33 -0.30 -0.17 0.14 -0.13 -0.08 -0.02 0.02 0.02 8 1 0.03 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 9 1 0.41 0.10 -0.32 0.17 0.04 -0.12 -0.02 -0.01 0.02 10 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.07 0.22 0.02 -0.03 0.09 0.01 0.00 -0.01 0.00 14 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 16 6 0.01 -0.02 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.05 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 23 6 -0.03 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 24 6 -0.01 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 26 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 27 6 -0.02 -0.01 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 28 1 0.22 0.00 0.09 0.12 0.06 0.05 -0.03 0.00 -0.01 29 1 0.05 -0.01 -0.07 0.01 0.00 0.04 0.03 0.01 0.00 30 1 -0.04 -0.13 0.00 -0.01 -0.08 0.00 0.10 -0.01 -0.01 31 1 0.22 0.06 -0.27 0.08 0.01 -0.10 -0.01 -0.04 0.00 32 1 0.03 -0.05 0.00 0.15 -0.19 -0.01 0.05 -0.06 0.01 33 8 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 34 8 -0.01 0.01 -0.01 0.00 -0.04 0.02 -0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 0.02 -0.01 -0.02 0.02 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 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 39 6 0.00 -0.02 0.00 0.00 0.00 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 0.00 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 1 0.01 0.01 0.00 0.01 -0.01 0.01 0.03 0.00 0.01 44 1 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 -0.01 0.00 0.02 0.01 0.00 -0.05 -0.04 -0.02 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 48 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.03 49 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.08 0.02 -0.02 50 6 0.05 0.01 -0.02 -0.10 -0.02 0.04 0.04 0.02 0.10 51 1 -0.02 -0.04 -0.12 0.09 0.06 0.23 0.24 -0.11 0.19 52 1 0.01 0.11 -0.08 0.00 -0.13 0.10 0.11 0.47 -0.32 53 1 0.03 0.04 0.02 0.01 -0.09 -0.06 0.46 0.05 -0.18 54 1 -0.32 -0.13 0.15 0.67 0.27 -0.34 -0.04 -0.25 -0.42 55 1 -0.06 -0.01 0.03 0.10 0.01 -0.05 -0.06 0.02 0.07 56 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.05 0.05 -0.01 59 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 60 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 62 1 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.10 -0.02 63 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 65 8 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 -0.01 0.01 0.00 0.00 0.00 67 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1373.1543 1388.4906 1394.7631 Red. masses -- 1.3438 1.3529 1.6064 Frc consts -- 1.4928 1.5368 1.8412 IR Inten -- 16.8755 17.4226 21.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.00 0.00 0.04 0.00 0.00 2 6 -0.03 -0.03 0.07 0.01 0.01 -0.02 0.04 0.04 -0.09 3 6 0.05 0.05 -0.05 -0.01 0.00 0.01 -0.04 0.00 0.04 4 6 0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.19 0.09 0.17 0.02 -0.01 -0.01 0.10 -0.14 -0.06 7 1 -0.39 0.43 0.30 0.03 -0.02 0.00 0.12 -0.11 -0.06 8 1 -0.02 0.00 -0.05 0.01 -0.01 0.04 0.01 -0.02 0.13 9 1 0.09 0.04 -0.24 -0.03 -0.02 0.10 -0.18 -0.09 0.43 10 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 11 8 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 12 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.06 -0.19 -0.02 0.00 0.00 0.00 -0.02 0.09 0.00 14 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.01 0.17 0.05 0.00 0.00 0.00 0.00 -0.06 -0.01 16 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -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 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 6 -0.02 0.03 -0.01 0.02 0.03 0.01 0.02 0.10 0.00 24 6 0.00 0.02 0.00 -0.02 0.08 0.04 -0.01 0.01 -0.02 25 6 0.01 0.00 0.02 -0.01 -0.03 -0.08 0.02 0.01 0.07 26 6 0.00 0.00 -0.02 -0.08 0.01 0.02 0.03 -0.03 -0.03 27 6 -0.04 -0.01 0.05 0.01 0.00 0.01 -0.07 -0.03 0.01 28 1 0.19 -0.01 0.08 -0.09 -0.09 -0.04 -0.03 -0.30 -0.03 29 1 0.01 -0.04 -0.14 0.00 0.02 0.12 -0.06 -0.08 -0.27 30 1 -0.03 -0.05 -0.01 0.58 -0.04 -0.04 -0.25 0.17 -0.02 31 1 0.29 0.05 -0.38 0.03 -0.13 -0.09 0.27 0.15 -0.39 32 1 0.09 -0.13 -0.01 0.39 -0.52 0.02 0.14 -0.11 0.01 33 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 34 8 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.01 35 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 -0.01 36 1 -0.01 -0.03 0.04 0.07 0.13 -0.22 -0.04 -0.08 0.12 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 38 1 -0.03 -0.03 0.00 0.05 0.06 0.00 -0.04 -0.06 0.01 39 6 0.00 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.07 0.00 40 8 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 43 1 0.04 0.02 0.00 0.03 0.02 0.00 0.07 0.04 0.00 44 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 -0.02 0.01 45 1 0.02 0.02 0.00 0.02 0.02 0.00 0.05 0.05 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 0.00 0.00 51 1 0.01 -0.01 -0.02 -0.01 -0.04 -0.11 0.10 -0.07 0.01 52 1 0.00 0.01 -0.01 0.00 -0.11 0.09 0.00 0.08 -0.07 53 1 -0.01 -0.01 0.00 -0.02 0.03 0.02 -0.07 -0.06 0.00 54 1 0.01 0.01 0.01 -0.10 -0.02 0.05 0.04 0.03 0.02 55 1 0.00 0.00 0.00 0.03 0.00 0.01 -0.04 -0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.02 0.00 0.03 0.00 0.02 -0.01 0.03 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 145 146 147 A A A Frequencies -- 1399.6648 1404.0406 1407.9531 Red. masses -- 1.3420 1.2986 1.4957 Frc consts -- 1.5490 1.5083 1.7470 IR Inten -- 7.8137 22.8897 24.9704 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 0.05 0.00 0.00 2 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.06 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.03 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 -0.01 0.00 -0.02 6 1 -0.01 0.02 0.00 -0.01 0.03 0.00 0.02 -0.08 0.03 7 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.06 0.02 0.05 8 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.02 -0.03 0.15 9 1 -0.01 0.01 -0.06 0.01 0.02 -0.10 0.16 -0.06 0.39 10 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 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 0.01 -0.01 -0.01 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 0.00 0.01 0.00 0.00 0.04 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -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 -0.01 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 6 0.02 -0.05 0.01 -0.02 0.06 0.00 -0.03 -0.10 -0.03 24 6 0.00 0.05 0.03 -0.01 -0.06 -0.04 0.01 -0.04 0.00 25 6 0.01 -0.02 0.02 -0.01 0.02 -0.04 -0.01 0.01 -0.03 26 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 27 6 0.01 0.02 0.00 0.01 -0.03 -0.02 -0.03 0.05 0.06 28 1 -0.11 0.18 -0.04 0.07 -0.26 0.03 0.23 0.48 0.09 29 1 -0.06 -0.07 -0.08 0.04 0.09 0.19 0.00 0.04 0.11 30 1 -0.04 -0.02 0.00 0.06 -0.02 0.02 0.19 -0.01 -0.04 31 1 -0.09 -0.11 0.07 -0.03 0.11 0.10 0.23 -0.10 -0.36 32 1 -0.10 -0.35 -0.20 0.23 0.39 0.28 -0.13 0.23 0.03 33 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 34 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 35 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 36 1 -0.05 -0.08 0.16 0.06 0.11 -0.19 0.04 0.07 -0.10 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.01 0.01 0.00 0.01 0.03 -0.01 -0.03 -0.05 0.01 39 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.02 0.07 0.00 40 8 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 43 1 -0.04 -0.01 0.00 0.04 0.01 0.00 -0.07 -0.04 0.01 44 1 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.05 0.02 -0.02 45 1 -0.02 -0.01 0.01 0.03 0.02 -0.01 -0.05 -0.06 0.00 46 6 -0.04 0.03 0.02 -0.06 0.03 0.03 -0.02 0.01 0.02 47 6 0.03 0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.00 48 6 -0.01 -0.06 0.05 0.00 -0.01 0.01 0.00 0.01 0.00 49 6 0.06 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 50 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.00 51 1 0.40 -0.27 0.00 0.49 -0.36 -0.04 0.18 -0.14 -0.02 52 1 -0.05 0.30 -0.26 -0.03 0.01 -0.02 -0.02 -0.04 0.03 53 1 -0.37 -0.11 0.07 -0.13 -0.05 0.01 0.01 0.05 0.01 54 1 0.03 0.09 0.17 0.08 0.07 0.07 0.00 0.01 0.04 55 1 -0.18 -0.04 -0.17 0.18 0.02 -0.16 0.19 0.03 -0.06 56 8 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 57 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 58 1 -0.05 -0.03 0.00 0.02 0.02 0.00 0.03 0.03 0.00 59 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 -0.04 -0.07 -0.04 -0.01 -0.05 -0.01 0.00 -0.05 -0.01 63 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 -0.01 0.00 0.01 -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 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 68 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 69 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 148 149 150 A A A Frequencies -- 1410.7847 1420.6030 1422.0673 Red. masses -- 1.2633 1.3130 1.3263 Frc consts -- 1.4814 1.5612 1.5803 IR Inten -- 8.0170 4.0761 10.9942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.04 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.06 -0.02 0.04 4 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.07 0.23 0.10 7 1 -0.02 -0.01 -0.02 0.03 0.02 0.03 0.14 0.05 0.11 8 1 -0.01 0.01 -0.04 0.01 -0.01 0.04 0.03 -0.04 0.18 9 1 -0.08 0.01 -0.09 0.13 0.00 0.07 0.54 -0.01 0.31 10 8 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 13 1 -0.01 0.02 0.00 0.01 -0.03 0.00 0.08 -0.26 -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 -0.02 0.00 0.00 0.03 0.01 0.00 0.13 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 -0.01 -0.01 0.00 -0.02 -0.03 0.01 23 6 0.02 -0.01 0.01 -0.01 0.05 0.00 0.01 0.02 0.01 24 6 0.00 0.03 0.01 0.03 0.01 0.03 -0.01 0.01 0.00 25 6 0.00 -0.01 0.04 -0.02 -0.01 -0.03 0.01 -0.02 0.01 26 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.05 0.03 27 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.02 -0.03 28 1 -0.10 0.02 -0.04 0.02 -0.16 0.01 -0.09 -0.10 -0.03 29 1 0.00 -0.06 -0.19 0.03 0.03 0.13 0.03 -0.01 0.00 30 1 -0.14 0.03 0.00 0.10 -0.01 0.00 -0.24 -0.29 0.09 31 1 -0.06 -0.02 0.06 0.01 0.06 0.01 -0.11 0.02 0.16 32 1 -0.09 -0.23 -0.15 -0.26 0.01 -0.12 0.04 -0.08 -0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 -0.04 -0.08 0.13 0.00 0.01 -0.01 -0.03 -0.06 0.09 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 38 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.11 0.27 -0.07 39 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 0.00 44 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 45 1 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 46 6 -0.03 0.02 0.03 0.05 -0.03 0.00 -0.01 0.01 0.00 47 6 -0.06 -0.02 -0.04 -0.05 0.01 0.02 0.00 0.00 -0.01 48 6 0.03 0.04 -0.02 -0.04 -0.06 0.02 0.01 0.01 0.00 49 6 -0.05 -0.02 0.01 0.05 0.01 -0.02 -0.02 0.00 0.01 50 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 51 1 0.23 -0.19 -0.07 -0.29 0.20 0.02 0.06 -0.04 0.00 52 1 -0.02 -0.20 0.15 0.01 0.29 -0.23 -0.01 -0.06 0.04 53 1 0.25 0.15 -0.01 -0.17 0.03 0.06 0.05 -0.02 -0.02 54 1 -0.05 -0.02 0.06 0.00 0.00 -0.05 -0.01 0.00 0.01 55 1 0.68 0.13 -0.06 0.49 0.10 -0.37 -0.04 -0.01 0.08 56 8 0.00 0.03 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 57 8 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 58 1 0.15 0.12 -0.02 0.07 0.07 0.00 0.00 0.00 0.00 59 8 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 60 1 0.00 -0.01 0.00 -0.01 0.27 -0.10 0.00 -0.07 0.03 61 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 62 1 0.00 0.04 0.01 -0.02 -0.15 -0.04 0.00 0.06 0.01 63 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 68 1 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1424.9374 1440.1298 1442.2565 Red. masses -- 1.3542 1.2508 1.4741 Frc consts -- 1.6200 1.5284 1.8066 IR Inten -- 13.2228 60.0593 50.3093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.07 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 0.02 0.05 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 0.07 0.00 -0.10 0.65 0.03 0.00 0.01 0.00 7 1 0.00 -0.02 -0.02 0.03 -0.19 -0.17 0.01 0.00 0.01 8 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 9 1 -0.08 0.00 -0.03 -0.37 0.00 -0.10 0.03 0.00 0.01 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 0.00 0.00 -0.04 0.02 -0.03 0.00 0.00 0.00 13 1 0.01 -0.04 0.00 0.12 -0.45 -0.04 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 -0.16 -0.05 0.00 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 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 24 6 -0.07 -0.01 -0.07 0.01 0.00 0.01 -0.01 0.00 -0.01 25 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.01 0.01 0.02 26 6 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 27 6 0.00 0.02 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 28 1 -0.05 0.22 -0.02 0.07 0.04 0.02 -0.01 0.01 -0.01 29 1 -0.07 -0.04 -0.16 0.03 0.01 0.03 0.05 0.00 -0.10 30 1 -0.19 -0.11 0.03 0.01 -0.11 0.01 -0.04 0.01 0.00 31 1 -0.05 -0.09 0.03 0.12 0.03 -0.15 -0.02 0.01 0.02 32 1 0.64 0.01 0.33 -0.09 0.02 -0.04 0.02 -0.02 0.00 33 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 -0.06 37 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.03 0.10 -0.03 0.02 0.06 -0.02 -0.01 -0.02 0.00 39 6 0.01 0.04 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 44 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 45 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 47 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 48 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.13 -0.01 -0.03 49 6 0.01 0.01 0.02 0.00 0.00 -0.01 0.06 0.00 -0.01 50 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 51 1 -0.20 0.12 -0.03 0.01 0.00 0.00 0.09 -0.04 0.01 52 1 0.06 0.16 -0.09 -0.01 -0.01 0.00 0.28 0.06 0.20 53 1 -0.10 -0.21 -0.04 0.01 0.05 0.01 0.02 0.16 0.07 54 1 -0.07 -0.03 -0.02 0.01 0.00 0.00 0.07 0.09 0.10 55 1 0.24 0.05 -0.15 -0.01 0.00 -0.01 -0.13 0.01 0.46 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 57 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 58 1 0.05 0.05 0.00 -0.01 -0.01 0.00 0.29 0.24 -0.03 59 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.02 60 1 0.00 0.15 -0.06 0.00 0.00 0.00 -0.03 0.53 -0.18 61 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 62 1 0.01 0.11 0.03 -0.01 -0.05 -0.01 -0.04 -0.26 -0.07 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.01 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 -0.01 0.00 67 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 68 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 154 155 156 A A A Frequencies -- 1448.9154 1451.7867 1455.7832 Red. masses -- 1.3918 1.4735 1.4909 Frc consts -- 1.7216 1.8298 1.8616 IR Inten -- 29.3564 47.4642 26.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.06 -0.01 0.02 3 6 0.01 -0.01 0.01 -0.02 0.05 -0.06 0.04 0.00 -0.04 4 6 -0.01 0.00 -0.01 0.08 -0.01 0.09 0.07 0.01 0.10 5 6 0.01 0.00 0.00 -0.04 0.00 -0.02 -0.05 0.00 -0.02 6 1 0.01 0.04 -0.01 -0.12 -0.25 0.10 -0.26 0.11 0.22 7 1 0.05 0.02 0.04 -0.30 -0.13 -0.23 -0.23 -0.20 -0.28 8 1 0.01 0.00 0.00 -0.03 0.00 0.07 -0.02 -0.01 0.14 9 1 0.07 0.01 0.01 -0.10 -0.02 0.02 0.38 0.03 0.03 10 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.00 0.00 13 1 0.01 -0.04 0.00 -0.08 0.24 0.02 0.04 -0.10 -0.02 14 8 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.02 15 1 0.00 0.05 0.01 0.02 -0.30 -0.08 0.03 -0.33 -0.09 16 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 17 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 22 1 0.01 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.04 0.01 23 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 24 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 -0.04 0.02 0.05 0.00 -0.02 -0.01 0.00 0.01 0.01 26 6 0.03 -0.01 -0.01 -0.01 0.07 0.04 0.01 -0.06 -0.03 27 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.02 -0.03 28 1 -0.05 0.03 -0.02 0.06 0.04 0.02 -0.07 -0.05 -0.03 29 1 0.13 -0.01 -0.28 0.09 0.01 0.04 -0.05 -0.01 -0.07 30 1 -0.11 0.06 0.00 -0.15 -0.43 0.10 0.10 0.35 -0.08 31 1 -0.05 0.00 0.06 0.06 0.02 -0.04 -0.10 -0.03 0.10 32 1 0.13 -0.06 0.03 -0.05 -0.01 -0.02 0.06 -0.01 0.02 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.06 0.09 -0.20 -0.01 -0.02 0.03 0.02 0.03 -0.05 37 8 0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 0.03 0.03 38 1 -0.04 -0.08 0.01 0.19 0.44 -0.10 -0.16 -0.37 0.08 39 6 0.00 0.01 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.05 -0.02 0.10 0.01 0.00 0.02 0.00 0.00 0.00 48 6 -0.03 0.02 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.01 -0.03 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.01 50 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 52 1 -0.04 -0.11 0.04 -0.01 -0.03 0.02 0.01 0.01 0.00 53 1 0.19 0.48 0.11 0.05 0.14 0.03 -0.01 -0.06 -0.02 54 1 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 -0.11 -0.08 -0.37 -0.02 -0.01 -0.05 0.01 0.00 0.00 56 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.22 -0.18 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 59 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.09 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 61 8 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 62 1 -0.02 -0.44 -0.10 -0.02 -0.12 -0.03 0.01 0.06 0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1462.1405 1480.5466 1499.5917 Red. masses -- 1.5792 1.2850 1.1652 Frc consts -- 1.9891 1.6596 1.5438 IR Inten -- 47.1276 26.2847 1.9623 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 0.02 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 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 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 -0.07 -0.06 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.48 0.38 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.26 0.23 0.12 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.30 -0.10 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 0.11 -0.02 -0.04 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.01 -0.02 0.00 0.02 -0.04 0.01 0.00 -0.01 0.00 29 1 -0.06 0.00 0.11 -0.27 -0.04 0.33 0.00 0.00 0.00 30 1 0.03 0.00 -0.01 0.12 0.07 -0.03 0.00 0.00 0.00 31 1 0.01 0.00 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 32 1 -0.12 0.00 -0.05 0.17 0.10 0.14 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 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 -0.01 -0.03 0.04 -0.03 0.00 0.00 0.00 36 1 -0.05 -0.08 0.14 -0.22 -0.35 0.60 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.01 0.00 0.00 -0.02 -0.06 0.02 0.00 0.00 0.00 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 0.00 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 46 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.05 -0.02 0.10 0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.10 -0.01 -0.10 0.00 0.01 -0.01 0.00 0.00 0.00 49 6 -0.03 0.02 0.09 0.00 -0.03 -0.03 0.00 0.00 0.00 50 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.10 -0.07 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 52 1 0.36 0.00 0.20 -0.04 -0.04 0.02 0.00 0.00 0.00 53 1 0.32 -0.26 -0.15 0.08 0.29 0.08 0.00 0.00 0.00 54 1 -0.01 0.01 0.10 0.00 0.01 -0.01 0.00 0.00 0.00 55 1 -0.09 -0.08 -0.36 -0.01 -0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.16 -0.12 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 59 8 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 0.38 -0.12 0.00 0.02 -0.01 0.00 0.00 0.00 61 8 0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 62 1 0.03 0.38 0.09 -0.07 -0.24 -0.08 0.00 0.00 0.00 63 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 68 1 0.02 -0.05 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 69 1 -0.01 -0.04 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1503.9696 1514.6334 1518.6282 Red. masses -- 1.1895 1.2093 1.0724 Frc consts -- 1.5853 1.6345 1.4571 IR Inten -- 3.8679 9.5261 25.6493 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 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 -0.01 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 0.00 0.00 0.00 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 -0.03 0.02 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 0.02 -0.05 0.02 20 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.08 0.06 -0.44 21 1 0.00 0.00 0.00 0.02 0.03 0.02 0.28 0.39 0.33 22 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.45 0.46 -0.18 23 6 0.00 0.00 0.00 0.00 -0.02 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 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 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 0.01 0.00 -0.01 -0.01 32 1 0.01 0.00 0.01 0.00 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.08 -0.01 0.02 0.00 0.00 0.00 43 1 -0.01 -0.02 0.01 0.47 0.32 -0.02 -0.01 -0.04 0.02 44 1 -0.02 0.01 0.01 0.62 -0.22 -0.18 -0.03 0.02 0.03 45 1 0.00 -0.01 0.00 0.38 0.13 -0.15 0.00 -0.01 -0.01 46 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.08 -0.38 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.38 -0.49 0.20 0.01 -0.01 0.01 0.00 0.00 0.00 69 1 -0.07 -0.57 -0.24 0.00 -0.02 -0.01 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1523.2244 1524.2110 1528.9534 Red. masses -- 1.0517 1.0739 1.0498 Frc consts -- 1.4377 1.4699 1.4459 IR Inten -- 14.2241 16.1254 10.8627 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 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -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 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.03 0.01 0.05 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.44 -0.40 21 1 0.00 0.02 0.03 0.00 0.00 0.00 0.54 -0.12 -0.45 22 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.34 0.14 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 -0.01 -0.01 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 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 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 0.03 -0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 -0.10 0.49 -0.39 0.01 -0.06 0.05 0.00 0.01 -0.01 44 1 0.04 -0.11 -0.50 0.00 0.01 0.06 0.00 0.00 -0.02 45 1 -0.47 0.03 0.29 0.06 0.00 -0.03 -0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 -0.03 0.02 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.01 -0.02 0.05 0.00 0.00 0.00 67 1 -0.05 0.05 -0.01 -0.52 0.36 -0.17 0.01 0.01 0.01 68 1 0.05 -0.01 -0.01 0.27 -0.09 -0.01 0.01 0.00 -0.01 69 1 0.01 0.00 -0.08 0.13 0.13 -0.66 0.00 -0.01 0.00 166 167 168 A A A Frequencies -- 1529.2190 1539.0912 1710.6826 Red. masses -- 1.0552 1.0506 8.1796 Frc consts -- 1.4539 1.4662 14.1034 IR Inten -- 8.2419 19.3282 57.2680 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 -0.15 -0.06 0.55 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -0.55 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.01 0.14 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.05 0.42 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -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 -0.03 0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.04 -0.02 21 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.04 0.02 0.00 22 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 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 0.02 0.02 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.01 -0.01 0.00 0.01 32 1 -0.01 0.00 -0.01 0.00 0.01 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 0.01 -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 0.00 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 -0.01 -0.01 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 0.01 -0.05 -0.04 0.00 0.00 0.00 43 1 0.00 -0.01 0.01 -0.37 0.05 -0.20 0.00 0.00 0.00 44 1 0.00 0.00 0.02 0.28 -0.01 0.47 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.02 0.67 0.25 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 55 1 0.01 0.00 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.35 0.39 0.39 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.53 0.24 -0.37 0.00 -0.01 0.01 0.00 0.00 0.00 69 1 -0.07 -0.29 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1804.3164 1813.3928 1826.7077 Red. masses -- 12.3539 12.0128 12.7212 Frc consts -- 23.6962 23.2743 25.0101 IR Inten -- 499.0592 245.0250 237.4265 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 -0.05 -0.02 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 0.00 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 0.00 0.00 5 6 0.00 0.00 -0.01 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 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 9 1 -0.05 -0.03 0.04 -0.01 -0.01 0.01 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 8 -0.01 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 -0.01 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 0.00 0.01 0.00 16 6 0.07 0.05 0.01 0.02 0.02 0.00 0.65 0.49 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 18 8 -0.05 -0.03 0.00 -0.01 -0.01 0.00 -0.42 -0.32 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 20 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.09 0.03 21 1 0.02 0.01 0.00 0.00 0.00 0.00 0.06 0.02 0.05 22 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.08 0.09 -0.03 23 6 -0.05 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.10 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 32 1 0.01 -0.01 0.00 0.01 -0.01 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 0.01 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 0.01 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 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 39 6 0.76 -0.11 -0.03 0.24 -0.03 -0.01 -0.09 0.01 0.00 40 8 -0.04 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 41 8 -0.49 0.08 0.02 -0.15 0.02 0.00 0.06 -0.01 0.00 42 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 1 0.13 0.03 0.03 0.03 0.02 0.00 -0.01 0.00 0.00 44 1 0.05 -0.06 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 45 1 0.10 0.01 -0.05 0.04 0.00 -0.03 -0.01 0.00 0.01 46 6 -0.01 0.01 0.01 0.02 -0.04 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.04 -0.04 -0.04 -0.12 0.13 0.13 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 -0.01 0.00 0.00 0.03 0.03 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 0.01 -0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 63 6 0.10 -0.22 0.00 -0.30 0.70 -0.02 0.00 0.00 0.00 64 8 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 65 8 -0.06 0.14 0.00 0.20 -0.45 0.01 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 67 1 0.01 -0.02 -0.01 -0.04 0.06 0.04 0.00 0.00 0.00 68 1 0.02 -0.04 0.02 -0.04 0.11 -0.06 0.00 0.00 0.00 69 1 -0.01 -0.04 0.00 0.03 0.11 -0.01 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3010.9581 3023.4383 3033.0628 Red. masses -- 1.0813 1.0846 1.0853 Frc consts -- 5.7755 5.8412 5.8825 IR Inten -- 13.5324 38.6962 33.1959 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 -0.02 -0.06 0.05 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 0.02 0.01 0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.29 0.72 -0.62 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 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 0.00 -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 0.00 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 -0.39 -0.02 0.91 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.06 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.56 0.67 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.05 54 1 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 0.03 -0.15 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3054.2332 3072.7040 3073.1837 Red. masses -- 1.0859 1.0595 1.0577 Frc consts -- 5.9682 5.8935 5.8858 IR Inten -- 13.0619 5.7242 53.8104 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 0.01 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 0.01 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 0.01 0.01 -0.02 0.02 0.02 -0.05 0.02 0.02 -0.05 25 6 0.02 -0.08 0.01 0.00 0.02 0.00 0.00 0.02 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 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 29 1 -0.21 0.90 -0.20 0.05 -0.22 0.05 0.05 -0.21 0.04 30 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.15 -0.11 0.26 -0.30 -0.23 0.55 -0.29 -0.22 0.53 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 0.01 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 0.00 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 -0.03 0.01 0.02 0.03 -0.01 -0.02 43 1 0.00 0.00 0.00 0.14 -0.30 -0.41 -0.15 0.31 0.42 44 1 0.00 0.00 0.00 0.08 0.31 -0.05 -0.08 -0.33 0.05 45 1 0.00 0.00 0.00 0.13 -0.11 0.28 -0.13 0.11 -0.29 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 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 0.00 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3081.3767 3083.1554 3085.2177 Red. masses -- 1.0872 1.0317 1.0867 Frc consts -- 6.0821 5.7783 6.0943 IR Inten -- 46.9474 22.3355 16.0220 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 0.01 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 -0.01 -0.04 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.42 -0.11 -0.11 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.36 -0.32 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.22 0.69 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -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 0.02 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.09 0.08 0.99 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 32 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.06 0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.20 0.96 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3089.9205 3095.6052 3097.5208 Red. masses -- 1.0288 1.0874 1.0858 Frc consts -- 5.7874 6.1394 6.1379 IR Inten -- 41.2212 15.2962 11.0331 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 0.01 -0.08 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 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 -0.20 -0.05 -0.21 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 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 -0.08 0.93 0.19 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 0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 1 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 0.03 -0.07 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.03 0.03 0.04 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.29 -0.39 0.87 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 -0.02 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.32 0.18 -0.50 0.00 0.00 -0.01 0.00 0.00 0.00 68 1 0.15 0.24 0.40 0.00 0.00 0.01 0.00 0.00 0.00 69 1 -0.61 0.08 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 3109.2080 3113.4842 3158.6105 Red. masses -- 1.0873 1.0840 1.1033 Frc consts -- 6.1930 6.1909 6.4853 IR Inten -- 20.7727 5.1739 28.5431 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.01 -0.06 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 0.65 0.15 0.68 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 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 -0.02 0.29 0.05 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 -0.01 0.00 -0.01 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 0.01 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 -0.01 -0.08 -0.05 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.34 0.48 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.69 -0.13 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.13 0.25 46 6 0.00 0.00 0.00 -0.04 -0.07 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.52 0.79 -0.31 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3164.6271 3168.3970 3175.7593 Red. masses -- 1.1053 1.1083 1.0866 Frc consts -- 6.5221 6.5550 6.4568 IR Inten -- 21.9904 22.8647 4.4660 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 -0.01 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 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.06 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.27 -0.50 0.43 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 0.20 0.62 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 0.02 -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 0.01 0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.25 0.56 32 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 0.08 0.01 -0.04 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.37 -0.20 0.59 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.04 0.03 0.03 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.67 0.08 -0.11 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3186.8372 3189.0280 3193.9684 Red. masses -- 1.1095 1.1071 1.1074 Frc consts -- 6.6389 6.6338 6.6559 IR Inten -- 4.5767 19.3218 12.1254 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 -0.08 0.05 0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.81 -0.20 -0.21 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.16 -0.32 0.30 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 -0.05 -0.18 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 0.01 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 -0.01 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.05 0.12 0.14 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.12 -0.49 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.33 -0.28 0.71 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 0.04 0.02 0.08 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.08 -0.23 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.42 -0.72 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.05 -0.04 193 194 195 A A A Frequencies -- 3198.1506 3241.8554 3593.8886 Red. masses -- 1.0851 1.0915 1.0667 Frc consts -- 6.5390 6.7584 8.1177 IR Inten -- 4.0125 0.1822 296.6277 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 -0.09 0.00 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 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.98 0.01 -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 -0.01 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 -0.05 0.03 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 -0.43 -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 0.02 -0.01 -0.05 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.04 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.48 0.80 -0.34 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.06 0.22 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3620.8651 3649.8714 3705.7269 Red. masses -- 1.0657 1.0650 1.0650 Frc consts -- 8.2324 8.3590 8.6165 IR Inten -- 189.5641 141.7674 76.9682 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 -0.03 -0.01 -0.04 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 0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 0.04 -0.02 0.00 -0.23 0.11 0.00 -0.01 0.00 0.00 37 8 0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.32 0.25 0.91 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 -0.05 -0.02 -0.02 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.89 0.24 0.38 61 8 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 0.00 0.00 62 1 -0.01 -0.01 0.02 -0.42 -0.24 0.83 0.00 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3713.0111 3721.4095 3752.4878 Red. masses -- 1.0656 1.0661 1.0660 Frc consts -- 8.6555 8.6991 8.8443 IR Inten -- 25.7624 8.3669 41.4256 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 0.01 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 -0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.68 0.22 0.69 -0.05 -0.02 -0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.03 0.01 -0.06 0.00 0.00 0.00 15 1 0.03 -0.01 0.06 0.42 -0.13 0.89 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 -0.02 0.01 0.04 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.18 0.92 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Molecular mass: 570.14321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 9164.01069******************** X 0.99960 -0.02616 -0.01108 Y 0.00706 -0.14937 0.98876 Z 0.02752 0.98844 0.14912 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00945 0.00226 0.00221 Rotational constants (GHZ): 0.19694 0.04714 0.04613 Zero-point vibrational energy 1435815.7 (Joules/Mol) 343.16818 (Kcal/Mol) Warning -- explicit consideration of 66 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.31 27.99 31.76 43.59 61.89 (Kelvin) 66.08 73.94 83.50 103.57 108.13 120.28 125.17 139.45 140.74 157.36 170.76 173.00 176.46 182.53 194.64 203.01 216.09 228.64 235.39 245.47 259.03 272.28 299.39 307.14 317.64 335.25 341.17 351.00 373.38 390.65 397.25 410.94 418.04 430.61 464.25 470.67 474.72 482.95 495.63 502.09 531.34 536.46 552.60 570.17 632.70 645.96 653.07 657.98 667.70 693.95 711.22 722.47 733.77 742.56 762.62 783.76 804.38 846.06 854.72 873.39 892.84 923.54 930.97 946.29 962.33 980.04 992.39 1023.07 1054.29 1099.97 1114.79 1127.07 1139.52 1166.34 1196.44 1207.87 1220.05 1226.66 1236.49 1252.83 1288.71 1313.86 1331.97 1349.65 1351.99 1370.74 1381.85 1453.26 1469.49 1484.27 1501.54 1519.23 1532.03 1542.76 1550.49 1555.72 1563.55 1571.69 1574.72 1583.36 1592.15 1598.27 1600.03 1607.14 1616.91 1618.69 1644.48 1647.90 1677.37 1693.66 1697.51 1704.45 1712.08 1716.98 1733.51 1738.49 1782.28 1783.27 1792.52 1807.33 1814.51 1835.32 1861.38 1866.20 1869.78 1894.81 1902.53 1910.07 1913.48 1923.28 1927.11 1937.04 1938.47 1957.07 1958.23 1962.34 1975.66 1997.73 2006.75 2013.80 2020.10 2025.73 2029.80 2043.93 2046.04 2050.16 2072.02 2075.08 2084.66 2088.79 2094.54 2103.69 2130.17 2157.58 2163.87 2179.22 2184.96 2191.58 2193.00 2199.82 2200.20 2214.41 2461.29 2596.01 2609.06 2628.22 4332.09 4350.05 4363.90 4394.35 4420.93 4421.62 4433.41 4435.97 4438.93 4445.70 4453.88 4456.64 4473.45 4479.60 4544.53 4553.19 4558.61 4569.20 4585.14 4588.29 4595.40 4601.42 4664.30 5170.80 5209.61 5251.34 5331.71 5342.19 5354.27 5398.99 Zero-point correction= 0.546873 (Hartree/Particle) Thermal correction to Energy= 0.585927 Thermal correction to Enthalpy= 0.586872 Thermal correction to Gibbs Free Energy= 0.473563 Sum of electronic and zero-point Energies= -2171.617446 Sum of electronic and thermal Energies= -2171.578392 Sum of electronic and thermal Enthalpies= -2171.577448 Sum of electronic and thermal Free Energies= -2171.690757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.675 145.818 238.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.860 Vibrational 365.897 139.857 155.712 Vibration 1 0.593 1.987 7.532 Vibration 2 0.593 1.986 6.689 Vibration 3 0.593 1.985 6.438 Vibration 4 0.594 1.984 5.810 Vibration 5 0.595 1.980 5.115 Vibration 6 0.595 1.979 4.985 Vibration 7 0.596 1.977 4.763 Vibration 8 0.596 1.974 4.523 Vibration 9 0.598 1.967 4.098 Vibration 10 0.599 1.966 4.014 Vibration 11 0.600 1.960 3.805 Vibration 12 0.601 1.958 3.726 Vibration 13 0.603 1.951 3.515 Vibration 14 0.603 1.951 3.497 Vibration 15 0.606 1.942 3.280 Vibration 16 0.609 1.934 3.122 Vibration 17 0.609 1.932 3.097 Vibration 18 0.610 1.930 3.058 Vibration 19 0.611 1.926 2.993 Vibration 20 0.613 1.918 2.870 Vibration 21 0.615 1.912 2.789 Vibration 22 0.618 1.902 2.670 Vibration 23 0.621 1.893 2.563 Vibration 24 0.623 1.887 2.508 Vibration 25 0.626 1.879 2.429 Vibration 26 0.629 1.867 2.328 Vibration 27 0.633 1.855 2.235 Vibration 28 0.641 1.828 2.060 Vibration 29 0.644 1.820 2.014 Vibration 30 0.647 1.809 1.953 Vibration 31 0.654 1.790 1.856 Vibration 32 0.656 1.784 1.824 Vibration 33 0.659 1.773 1.774 Vibration 34 0.668 1.747 1.665 Vibration 35 0.675 1.726 1.587 Vibration 36 0.678 1.718 1.558 Vibration 37 0.683 1.700 1.500 Vibration 38 0.687 1.691 1.471 Vibration 39 0.692 1.675 1.421 Vibration 40 0.708 1.630 1.297 Vibration 41 0.711 1.621 1.274 Vibration 42 0.713 1.616 1.260 Vibration 43 0.717 1.604 1.233 Vibration 44 0.723 1.586 1.191 Vibration 45 0.726 1.577 1.171 Vibration 46 0.742 1.535 1.083 Vibration 47 0.744 1.528 1.068 Vibration 48 0.753 1.504 1.023 Vibration 49 0.763 1.478 0.976 Vibration 50 0.800 1.383 0.827 Vibration 51 0.808 1.363 0.799 Vibration 52 0.812 1.352 0.784 Vibration 53 0.815 1.345 0.774 Vibration 54 0.822 1.330 0.754 Vibration 55 0.839 1.289 0.704 Vibration 56 0.850 1.263 0.672 Vibration 57 0.857 1.245 0.653 Vibration 58 0.865 1.228 0.634 Vibration 59 0.871 1.214 0.619 Vibration 60 0.885 1.184 0.587 Vibration 61 0.900 1.151 0.555 Vibration 62 0.915 1.120 0.526 Vibration 63 0.945 1.057 0.471 Vibration 64 0.952 1.044 0.460 Vibration 65 0.966 1.017 0.438 Vibration 66 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.150214-217 -217.823288 -501.556657 Total V=0 0.525332D+34 33.720434 77.644169 Vib (Bot) 0.669393-234 -234.174319 -539.206296 Vib (Bot) 1 0.162775D+02 1.211588 2.789785 Vib (Bot) 2 0.106487D+02 1.027297 2.365439 Vib (Bot) 3 0.938223D+01 0.972306 2.238818 Vib (Bot) 4 0.683414D+01 0.834684 1.921931 Vib (Bot) 5 0.480849D+01 0.682008 1.570383 Vib (Bot) 6 0.450241D+01 0.653445 1.504613 Vib (Bot) 7 0.402181D+01 0.604421 1.391731 Vib (Bot) 8 0.355881D+01 0.551305 1.269428 Vib (Bot) 9 0.286427D+01 0.457014 1.052313 Vib (Bot) 10 0.274222D+01 0.438103 1.008769 Vib (Bot) 11 0.246200D+01 0.391289 0.900976 Vib (Bot) 12 0.236449D+01 0.373738 0.860563 Vib (Bot) 13 0.211869D+01 0.326067 0.750798 Vib (Bot) 14 0.209888D+01 0.321988 0.741406 Vib (Bot) 15 0.187294D+01 0.272523 0.627508 Vib (Bot) 16 0.172235D+01 0.236120 0.543687 Vib (Bot) 17 0.169949D+01 0.230320 0.530331 Vib (Bot) 18 0.166520D+01 0.221466 0.509944 Vib (Bot) 19 0.160816D+01 0.206329 0.475091 Vib (Bot) 20 0.150497D+01 0.177526 0.408770 Vib (Bot) 21 0.144066D+01 0.158562 0.365102 Vib (Bot) 22 0.134998D+01 0.130327 0.300088 Vib (Bot) 23 0.127260D+01 0.104691 0.241061 Vib (Bot) 24 0.123430D+01 0.091419 0.210500 Vib (Bot) 25 0.118098D+01 0.072244 0.166347 Vib (Bot) 26 0.111562D+01 0.047515 0.109408 Vib (Bot) 27 0.105785D+01 0.024425 0.056242 Vib (Bot) 28 0.955234D+00 -0.019890 -0.045799 Vib (Bot) 29 0.929095D+00 -0.031940 -0.073544 Vib (Bot) 30 0.895686D+00 -0.047844 -0.110165 Vib (Bot) 31 0.844168D+00 -0.073571 -0.169403 Vib (Bot) 32 0.827983D+00 -0.081979 -0.188763 Vib (Bot) 33 0.802291D+00 -0.095668 -0.220284 Vib (Bot) 34 0.748631D+00 -0.125732 -0.289509 Vib (Bot) 35 0.711238D+00 -0.147985 -0.340749 Vib (Bot) 36 0.697767D+00 -0.156290 -0.359870 Vib (Bot) 37 0.671130D+00 -0.173193 -0.398793 Vib (Bot) 38 0.657980D+00 -0.181787 -0.418581 Vib (Bot) 39 0.635683D+00 -0.196759 -0.453055 Vib (Bot) 40 0.581645D+00 -0.235342 -0.541896 Vib (Bot) 41 0.572171D+00 -0.242474 -0.558317 Vib (Bot) 42 0.566313D+00 -0.246943 -0.568608 Vib (Bot) 43 0.554695D+00 -0.255946 -0.589338 Vib (Bot) 44 0.537497D+00 -0.269624 -0.620831 Vib (Bot) 45 0.529048D+00 -0.276505 -0.636677 Vib (Bot) 46 0.493221D+00 -0.306958 -0.706798 Vib (Bot) 47 0.487323D+00 -0.312183 -0.718828 Vib (Bot) 48 0.469404D+00 -0.328453 -0.756292 Vib (Bot) 49 0.450979D+00 -0.345843 -0.796334 Vib (Bot) 50 0.393192D+00 -0.405395 -0.933458 Vib (Bot) 51 0.382279D+00 -0.417620 -0.961605 Vib (Bot) 52 0.376599D+00 -0.424121 -0.976574 Vib (Bot) 53 0.372745D+00 -0.428588 -0.986861 Vib (Bot) 54 0.365270D+00 -0.437386 -1.007119 Vib (Bot) 55 0.346067D+00 -0.460840 -1.061123 Vib (Bot) 56 0.334154D+00 -0.476054 -1.096154 Vib (Bot) 57 0.326683D+00 -0.485873 -1.118764 Vib (Bot) 58 0.319394D+00 -0.495673 -1.141329 Vib (Bot) 59 0.313866D+00 -0.503255 -1.158788 Vib (Bot) 60 0.301713D+00 -0.520406 -1.198279 Vib (Bot) 61 0.289538D+00 -0.538294 -1.239467 Vib (Bot) 62 0.278249D+00 -0.555566 -1.279238 Vib (Bot) 63 0.257043D+00 -0.589995 -1.358513 Vib (Bot) 64 0.252889D+00 -0.597070 -1.374804 Vib (Bot) 65 0.244200D+00 -0.612254 -1.409767 Vib (Bot) 66 0.235524D+00 -0.627964 -1.445941 Vib (V=0) 0.234101D+18 17.369403 39.994529 Vib (V=0) 1 0.167852D+02 1.224926 2.820497 Vib (V=0) 2 0.111604D+02 1.047681 2.412376 Vib (V=0) 3 0.989554D+01 0.995440 2.292085 Vib (V=0) 4 0.735241D+01 0.866430 1.995028 Vib (V=0) 5 0.533441D+01 0.727087 1.674179 Vib (V=0) 6 0.503009D+01 0.701575 1.615437 Vib (V=0) 7 0.455277D+01 0.658276 1.515736 Vib (V=0) 8 0.409377D+01 0.612123 1.409466 Vib (V=0) 9 0.340758D+01 0.532446 1.226003 Vib (V=0) 10 0.328743D+01 0.516857 1.190107 Vib (V=0) 11 0.301226D+01 0.478893 1.102692 Vib (V=0) 12 0.291678D+01 0.464903 1.070480 Vib (V=0) 13 0.267689D+01 0.427630 0.984655 Vib (V=0) 14 0.265762D+01 0.424492 0.977430 Vib (V=0) 15 0.243853D+01 0.387128 0.891395 Vib (V=0) 16 0.229345D+01 0.360490 0.830059 Vib (V=0) 17 0.227152D+01 0.356317 0.820449 Vib (V=0) 18 0.223864D+01 0.349985 0.805871 Vib (V=0) 19 0.218410D+01 0.339272 0.781202 Vib (V=0) 20 0.208585D+01 0.319283 0.735176 Vib (V=0) 21 0.202496D+01 0.306417 0.705550 Vib (V=0) 22 0.193960D+01 0.287712 0.662480 Vib (V=0) 23 0.186730D+01 0.271214 0.624493 Vib (V=0) 24 0.183172D+01 0.262860 0.605257 Vib (V=0) 25 0.178247D+01 0.251021 0.577998 Vib (V=0) 26 0.172254D+01 0.236169 0.543799 Vib (V=0) 27 0.167007D+01 0.222734 0.512863 Vib (V=0) 28 0.157818D+01 0.198157 0.456272 Vib (V=0) 29 0.155509D+01 0.191756 0.441534 Vib (V=0) 30 0.152579D+01 0.183496 0.422515 Vib (V=0) 31 0.148113D+01 0.170594 0.392807 Vib (V=0) 32 0.146724D+01 0.166502 0.383384 Vib (V=0) 33 0.144534D+01 0.159971 0.368346 Vib (V=0) 34 0.140025D+01 0.146205 0.336650 Vib (V=0) 35 0.136940D+01 0.136531 0.314374 Vib (V=0) 36 0.135842D+01 0.133033 0.306320 Vib (V=0) 37 0.133691D+01 0.126102 0.290360 Vib (V=0) 38 0.132640D+01 0.122675 0.282469 Vib (V=0) 39 0.130876D+01 0.116860 0.269080 Vib (V=0) 40 0.126701D+01 0.102781 0.236663 Vib (V=0) 41 0.125986D+01 0.100321 0.230997 Vib (V=0) 42 0.125545D+01 0.098801 0.227497 Vib (V=0) 43 0.124678D+01 0.095791 0.220567 Vib (V=0) 44 0.123410D+01 0.091351 0.210342 Vib (V=0) 45 0.122794D+01 0.089176 0.205335 Vib (V=0) 46 0.120233D+01 0.080024 0.184261 Vib (V=0) 47 0.119820D+01 0.078529 0.180821 Vib (V=0) 48 0.118581D+01 0.074016 0.170429 Vib (V=0) 49 0.117334D+01 0.069423 0.159852 Vib (V=0) 50 0.113608D+01 0.055410 0.127585 Vib (V=0) 51 0.112939D+01 0.052846 0.121682 Vib (V=0) 52 0.112596D+01 0.051523 0.118637 Vib (V=0) 53 0.112365D+01 0.050631 0.116582 Vib (V=0) 54 0.111921D+01 0.048912 0.112624 Vib (V=0) 55 0.110808D+01 0.044571 0.102630 Vib (V=0) 56 0.110138D+01 0.041937 0.096565 Vib (V=0) 57 0.109726D+01 0.040310 0.092818 Vib (V=0) 58 0.109331D+01 0.038742 0.089207 Vib (V=0) 59 0.109035D+01 0.037566 0.086498 Vib (V=0) 60 0.108398D+01 0.035021 0.080638 Vib (V=0) 61 0.107778D+01 0.032531 0.074906 Vib (V=0) 62 0.107221D+01 0.030279 0.069721 Vib (V=0) 63 0.106220D+01 0.026207 0.060344 Vib (V=0) 64 0.106032D+01 0.025435 0.058566 Vib (V=0) 65 0.105645D+01 0.023848 0.054912 Vib (V=0) 66 0.105269D+01 0.022303 0.051354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.419372D+08 7.622600 17.551684 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012562 -0.000000768 0.000003673 2 6 -0.000003943 0.000000950 0.000006168 3 6 0.000002401 -0.000011363 -0.000001749 4 6 0.000003249 0.000005259 0.000008565 5 6 0.000000507 -0.000004139 -0.000002175 6 1 -0.000000583 -0.000003495 0.000000971 7 1 0.000000262 -0.000006273 -0.000001367 8 1 0.000000812 -0.000002827 0.000002123 9 1 0.000000700 -0.000004017 0.000000311 10 8 0.000008675 -0.000001193 -0.000001573 11 8 0.000003361 -0.000005079 0.000001436 12 8 0.000001905 0.000000821 -0.000001217 13 1 0.000000658 -0.000001984 -0.000002519 14 8 0.000002021 -0.000012715 -0.000000931 15 1 0.000000556 -0.000005506 0.000001969 16 6 0.000005662 0.000002923 -0.000002159 17 8 -0.000002831 -0.000005356 0.000005077 18 8 -0.000002415 0.000000593 0.000002568 19 6 0.000002146 0.000008842 0.000008392 20 1 -0.000002959 0.000001866 0.000002088 21 1 -0.000000750 0.000001736 0.000004592 22 1 -0.000001482 -0.000000803 0.000003098 23 6 -0.000000406 -0.000002111 0.000005448 24 6 0.000006831 0.000002109 0.000002185 25 6 -0.000011497 -0.000003651 0.000005568 26 6 0.000000401 -0.000001559 -0.000003137 27 6 -0.000000046 0.000003891 -0.000003956 28 1 -0.000001398 0.000003845 0.000002155 29 1 0.000002177 0.000003340 -0.000005213 30 1 -0.000000775 0.000001640 -0.000000560 31 1 0.000000203 0.000004086 0.000001112 32 1 -0.000000344 -0.000000263 -0.000003295 33 8 -0.000007785 0.000004713 -0.000002379 34 8 0.000000365 -0.000002792 -0.000004693 35 8 0.000008510 0.000005316 -0.000005624 36 1 -0.000000399 0.000005292 -0.000002495 37 8 -0.000000892 0.000004744 -0.000001797 38 1 -0.000000596 -0.000000313 -0.000002386 39 6 -0.000000166 0.000005238 -0.000003916 40 8 -0.000004013 0.000000001 0.000006394 41 8 0.000000272 0.000002350 0.000006233 42 6 0.000003092 -0.000002389 0.000006172 43 1 -0.000001816 0.000004359 0.000000976 44 1 -0.000000616 0.000001146 0.000005679 45 1 -0.000001010 0.000001694 0.000004813 46 6 -0.000000051 0.000007850 0.000001241 47 6 -0.000003138 -0.000001182 -0.000002326 48 6 -0.000000589 0.000001920 -0.000001218 49 6 0.000002660 -0.000014005 -0.000002039 50 6 -0.000006077 0.000005666 -0.000000835 51 1 0.000002811 0.000000005 0.000000069 52 1 -0.000002967 0.000003859 -0.000004239 53 1 -0.000002519 0.000004023 -0.000001076 54 1 0.000002028 -0.000003363 0.000000743 55 1 0.000000453 0.000001173 -0.000004226 56 8 0.000007445 -0.000001488 -0.000004339 57 8 0.000000631 0.000002037 -0.000000513 58 1 0.000000598 -0.000000844 -0.000002420 59 8 -0.000001761 0.000006758 -0.000000830 60 1 -0.000001995 0.000002015 0.000002297 61 8 -0.000000413 0.000012370 -0.000004085 62 1 0.000001425 0.000003461 -0.000006789 63 6 0.000003713 -0.000008507 -0.000013141 64 8 -0.000002765 -0.000000139 0.000010563 65 8 -0.000001602 -0.000001246 0.000002097 66 6 0.000001839 -0.000007036 -0.000005409 67 1 0.000002158 -0.000005113 -0.000003911 68 1 0.000001339 -0.000002237 -0.000001278 69 1 0.000001297 -0.000004132 -0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014005 RMS 0.000004202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Feb 4 20:52:55 2014, MaxMem= 1048576000 cpu: 1.9 (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 0.000011405 RMS 0.000002252 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 --- 0.00138 0.00162 0.00207 0.00218 0.00225 Eigenvalues --- 0.00262 0.00293 0.00379 0.00401 0.00427 Eigenvalues --- 0.00470 0.00484 0.00559 0.00609 0.00632 Eigenvalues --- 0.00831 0.00856 0.00877 0.00950 0.01024 Eigenvalues --- 0.01252 0.01286 0.01333 0.01488 0.01628 Eigenvalues --- 0.01987 0.02315 0.02448 0.02555 0.02783 Eigenvalues --- 0.03199 0.03345 0.03662 0.03911 0.04040 Eigenvalues --- 0.04180 0.04395 0.04466 0.04650 0.04799 Eigenvalues --- 0.05052 0.05106 0.05135 0.05289 0.05364 Eigenvalues --- 0.05408 0.05524 0.05634 0.05747 0.05931 Eigenvalues --- 0.05936 0.06121 0.06218 0.06473 0.06510 Eigenvalues --- 0.06552 0.06710 0.06751 0.07015 0.07169 Eigenvalues --- 0.07179 0.07213 0.07274 0.07549 0.07720 Eigenvalues --- 0.07899 0.08053 0.08440 0.08608 0.08745 Eigenvalues --- 0.08755 0.08783 0.08966 0.09063 0.09148 Eigenvalues --- 0.09476 0.09669 0.09700 0.11123 0.11427 Eigenvalues --- 0.12049 0.12840 0.12912 0.13016 0.13199 Eigenvalues --- 0.13318 0.13480 0.14280 0.14459 0.15152 Eigenvalues --- 0.15477 0.15771 0.15971 0.16265 0.16633 Eigenvalues --- 0.17242 0.17381 0.17582 0.17704 0.17991 Eigenvalues --- 0.18293 0.18407 0.18424 0.18463 0.18737 Eigenvalues --- 0.18848 0.19226 0.19317 0.19350 0.19421 Eigenvalues --- 0.19472 0.19516 0.19722 0.20174 0.20557 Eigenvalues --- 0.20847 0.21133 0.21246 0.21454 0.21715 Eigenvalues --- 0.21935 0.22502 0.22639 0.22811 0.23528 Eigenvalues --- 0.23960 0.24202 0.24460 0.24750 0.24962 Eigenvalues --- 0.25766 0.26312 0.26860 0.27807 0.28140 Eigenvalues --- 0.28338 0.28798 0.29021 0.30364 0.30900 Eigenvalues --- 0.31427 0.31667 0.31955 0.32045 0.32139 Eigenvalues --- 0.32517 0.32614 0.33033 0.33256 0.33420 Eigenvalues --- 0.33698 0.33742 0.33825 0.33930 0.33940 Eigenvalues --- 0.34072 0.34183 0.34530 0.34546 0.34639 Eigenvalues --- 0.34864 0.34880 0.35040 0.35226 0.35271 Eigenvalues --- 0.35732 0.36345 0.36446 0.36535 0.36718 Eigenvalues --- 0.36729 0.36830 0.36940 0.37152 0.37298 Eigenvalues --- 0.38299 0.38528 0.39528 0.39678 0.40280 Eigenvalues --- 0.40587 0.41111 0.41834 0.42024 0.47323 Eigenvalues --- 0.47484 0.47922 0.48414 0.48570 0.49744 Eigenvalues --- 0.49827 0.49870 0.50805 0.55022 0.56311 Eigenvalues --- 0.64458 0.66003 0.71149 0.87320 0.88398 Eigenvalues --- 0.89368 Angle between quadratic step and forces= 72.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017303 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.31D-04 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 2.53608 0.00000 0.00000 -0.00001 -0.00001 2.53607 R2 2.59016 0.00001 0.00000 0.00003 0.00003 2.59019 R3 2.85144 0.00000 0.00000 -0.00001 -0.00001 2.85142 R4 2.89396 0.00000 0.00000 0.00000 0.00000 2.89396 R5 2.06919 0.00000 0.00000 -0.00001 -0.00001 2.06918 R6 2.72237 0.00000 0.00000 0.00000 0.00000 2.72237 R7 2.63811 0.00000 0.00000 0.00001 0.00001 2.63811 R8 2.91258 0.00000 0.00000 0.00001 0.00001 2.91259 R9 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R10 2.68929 0.00000 0.00000 -0.00001 -0.00001 2.68928 R11 2.83662 0.00000 0.00000 0.00001 0.00001 2.83663 R12 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 R13 2.70360 -0.00001 0.00000 -0.00003 -0.00003 2.70356 R14 2.04744 0.00000 0.00000 0.00000 0.00000 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0.00012 0.69997 D136 -0.33338 0.00000 0.00000 0.00016 0.00016 -0.33322 D137 2.79291 0.00000 0.00000 0.00013 0.00013 2.79304 D138 1.49662 0.00000 0.00000 -0.00009 -0.00009 1.49653 D139 -0.57696 0.00000 0.00000 -0.00009 -0.00009 -0.57705 D140 -2.70932 0.00000 0.00000 -0.00010 -0.00010 -2.70942 D141 -0.54693 0.00000 0.00000 -0.00012 -0.00012 -0.54705 D142 -2.62051 0.00000 0.00000 -0.00012 -0.00012 -2.62063 D143 1.53031 0.00000 0.00000 -0.00012 -0.00012 1.53019 D144 -2.68873 0.00000 0.00000 -0.00009 -0.00009 -2.68882 D145 1.52088 0.00000 0.00000 -0.00009 -0.00009 1.52079 D146 -0.61148 0.00000 0.00000 -0.00010 -0.00010 -0.61158 D147 -0.51296 0.00000 0.00000 0.00012 0.00012 -0.51285 D148 -2.61694 0.00000 0.00000 0.00009 0.00009 -2.61685 D149 1.57248 0.00000 0.00000 0.00010 0.00010 1.57258 D150 3.07836 0.00000 0.00000 -0.00008 -0.00008 3.07828 D151 -1.11144 0.00000 0.00000 -0.00007 -0.00007 -1.11151 D152 0.91508 0.00000 0.00000 -0.00006 -0.00006 0.91501 D153 0.90643 0.00000 0.00000 0.00002 0.00002 0.90646 D154 2.99260 0.00000 0.00000 -0.00002 -0.00002 2.99259 D155 -1.25873 0.00000 0.00000 0.00000 0.00000 -1.25874 D156 2.97665 0.00000 0.00000 0.00004 0.00004 2.97669 D157 -1.22037 0.00000 0.00000 0.00000 0.00000 -1.22036 D158 0.81148 0.00000 0.00000 0.00002 0.00002 0.81150 D159 -1.22524 0.00000 0.00000 0.00005 0.00005 -1.22519 D160 0.86093 0.00000 0.00000 0.00001 0.00001 0.86094 D161 2.89278 0.00000 0.00000 0.00002 0.00002 2.89280 D162 0.65853 0.00000 0.00000 -0.00014 -0.00014 0.65839 D163 2.78533 0.00000 0.00000 -0.00015 -0.00015 2.78518 D164 -1.44529 0.00000 0.00000 -0.00016 -0.00016 -1.44545 D165 -2.29209 0.00000 0.00000 0.00006 0.00006 -2.29202 D166 -0.23718 0.00000 0.00000 0.00005 0.00005 -0.23713 D167 1.86914 0.00000 0.00000 0.00007 0.00007 1.86921 D168 1.92587 0.00000 0.00000 0.00009 0.00009 1.92596 D169 -2.30241 0.00000 0.00000 0.00008 0.00008 -2.30233 D170 -0.19609 0.00000 0.00000 0.00010 0.00010 -0.19599 D171 -0.14078 0.00000 0.00000 0.00010 0.00010 -0.14068 D172 1.91413 0.00000 0.00000 0.00009 0.00009 1.91422 D173 -2.26274 0.00000 0.00000 0.00011 0.00011 -2.26263 D174 1.91699 0.00000 0.00000 -0.00005 -0.00005 1.91694 D175 -0.26215 0.00000 0.00000 -0.00006 -0.00006 -0.26221 D176 -2.34253 0.00000 0.00000 -0.00004 -0.00004 -2.34257 D177 -0.22958 0.00000 0.00000 -0.00010 -0.00010 -0.22968 D178 2.92757 0.00000 0.00000 -0.00007 -0.00007 2.92750 D179 -2.79109 0.00000 0.00000 0.00001 0.00001 -2.79108 D180 -0.71756 0.00000 0.00000 0.00001 0.00001 -0.71755 D181 1.42535 0.00000 0.00000 0.00001 0.00001 1.42536 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.932216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.342 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3707 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R5 R(2,9) 1.095 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4406 -DE/DX = 0.0 ! ! R7 R(2,11) 1.396 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5413 -DE/DX = 0.0 ! ! R9 R(3,6) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4231 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5011 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1001 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4307 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0835 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4342 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9731 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9715 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3462 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2093 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4414 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0897 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0933 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5314 -DE/DX = 0.0 ! ! R25 R(23,28) 1.102 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4328 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5411 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5348 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0963 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4153 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4344 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5531 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0975 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4224 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5546 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4073 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0879 -DE/DX = 0.0 ! ! R39 R(34,50) 1.437 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9781 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9778 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3364 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2146 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4406 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0938 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0908 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5385 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0929 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4306 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5344 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5448 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0955 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4182 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4118 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5335 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4191 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5702 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0936 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4296 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0864 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9703 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9734 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9762 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3405 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2125 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4391 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0918 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0893 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0912 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.341 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.4437 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.1672 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.8164 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.1334 -DE/DX = 0.0 ! ! A6 A(3,2,11) 106.9443 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.5738 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.8921 -DE/DX = 0.0 ! ! A9 A(10,2,11) 109.4497 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9206 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.8236 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.8038 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.1597 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0944 -DE/DX = 0.0 ! ! A15 A(6,3,12) 105.9688 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6431 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.707 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.2473 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.4854 -DE/DX = 0.0 ! ! A20 A(5,4,14) 107.9973 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.7509 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.8726 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.5895 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.5362 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.0434 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.5018 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.8891 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.7613 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.4745 -DE/DX = 0.0 ! ! A30 A(1,16,18) 121.0627 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.4623 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.8153 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.2553 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.1884 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.5282 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.1487 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.2653 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3832 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.98 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.0289 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.8033 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5845 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.4208 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.9758 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.0927 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.0611 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.0233 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0424 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.2532 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.8634 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.9374 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0735 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.3305 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.8433 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.3226 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.2536 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2277 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.0883 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.3948 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.6732 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.5013 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.6213 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.1238 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.2344 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4701 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.7132 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.5947 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.6015 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.7661 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.7046 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.4634 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.7204 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.5352 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.6616 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.7373 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.5985 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.4446 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.7408 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.5674 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.1489 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.585 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.1955 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.9227 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.4996 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.7263 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.7071 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.7739 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.9623 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.5482 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5301 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8321 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.5245 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.9376 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.581 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.3656 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.9941 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.8059 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.3159 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.5041 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8226 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.4341 -DE/DX = 0.0 ! ! A102 A(48,49,53) 106.909 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.6317 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9577 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0575 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.6497 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8272 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.6941 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.5663 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8551 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.2939 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.5241 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.5878 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.1286 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.2537 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.5439 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.6256 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.29 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.0787 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.0633 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.5791 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.1473 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.7476 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.1267 -DE/DX = 0.0 ! ! A125 A(67,66,69) 109.9688 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.145 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.9965 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.4779 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 178.3234 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -2.151 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -18.6177 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 163.8818 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 136.4782 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -43.7854 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -45.9408 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 133.7956 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 55.3517 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -64.7647 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.1028 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -63.5378 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 176.3458 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.2133 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.1586 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 58.0422 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -58.0903 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 49.4468 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -72.0533 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.1689 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 153.5316 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -83.7087 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 35.4345 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 45.3813 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.443 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -74.0103 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.6686 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -76.2697 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 45.2771 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -77.5997 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 41.462 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 163.0087 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -63.4871 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 58.4238 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 178.6255 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.8104 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 164.6683 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -133.7705 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 46.7083 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 105.558 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -73.9632 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -74.7961 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 164.8361 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 44.9587 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 114.1477 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -127.6358 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -7.644 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.1516 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 161.1103 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 89.6628 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -151.0901 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -32.6148 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 172.3184 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 56.3063 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -65.9653 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 52.165 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -63.8471 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 173.8813 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -69.0819 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 174.906 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.6344 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 36.7752 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -82.4205 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 159.0893 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 170.6308 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -12.3603 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -71.0368 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 105.972 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 48.1807 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -134.8105 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 63.1512 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -53.6697 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -176.1348 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -58.3563 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -175.1772 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 62.3577 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 177.3994 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 60.5785 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -61.8866 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 23.7667 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -97.7692 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 150.2549 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 89.9709 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -152.3046 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -36.539 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 28.6845 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 146.1013 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -97.142 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 146.2584 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -96.3249 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 20.4318 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -93.7928 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 23.6239 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 140.3806 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 84.9051 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -152.8574 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -35.7082 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -90.264 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 27.5622 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 149.8297 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 154.5191 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -87.6547 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 34.6128 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 36.0568 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 153.883 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -83.8495 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 92.0554 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -33.6225 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -152.7125 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 139.1752 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -101.2503 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.8911 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 2.7173 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -174.3484 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.0507 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 157.9399 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.3747 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -165.5711 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 74.3143 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -47.1091 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 75.0552 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -45.0595 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -166.4828 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -51.4328 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -171.5475 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 67.0292 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.905 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.3637 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.4681 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.8668 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.0096 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.0249 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 40.0986 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.1014 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 160.0221 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.7501 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.0572 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.2325 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.3371 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.1444 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.6803 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.0528 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 87.1399 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.0354 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -29.3906 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.9397 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 90.0965 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 176.3768 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -63.6808 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 52.43 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 51.9348 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.4635 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.1201 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.5494 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.9218 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.4946 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -70.2009 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 49.3278 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 165.7442 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.7309 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.5878 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -82.8089 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -131.327 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -13.5895 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 107.0939 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 110.344 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -131.9186 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -11.2351 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -8.0661 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 109.6713 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -129.6452 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 109.8352 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -15.02 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -134.2171 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.1538 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.7374 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -159.9176 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -41.113 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 81.6664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 20:52:55 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP28\Freq\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\04-Feb-2014\0 \\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_O pt_S0_NoSymm_input0481.dat, no previous checkpoint file, 04/02/2014\\0 ,1\C,-5.4676315449,-0.4205313363,0.0412754437\C,-3.2201384709,-0.10733 25201,0.7315212996\C,-3.5365281928,-0.9924053339,1.9405629442\C,-4.944 0742031,-0.6420712773,2.4617151795\C,-5.8976443162,-0.5359939745,1.307 2971486\H,-2.7897386269,-0.8076541783,2.7183179701\H,-5.2654700941,-1. 4549456502,3.1296438667\H,-6.9649296446,-0.5444843855,1.4936084543\H,- 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File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 20:52:55 2014.