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_Geom2-160211/Gau-114976.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom2-160211/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 114977. 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_Geom2-160211.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 17:11:33 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_input0438.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -5.39864 -0.47082 0.1522 6 -3.13443 -0.16455 0.79557 6 -3.41975 -1.05865 2.00524 6 -4.82105 -0.73654 2.56143 6 -5.80041 -0.60958 1.42805 1 -2.67258 -0.86952 2.77875 1 -5.10738 -1.56592 3.21728 1 -6.86481 -0.63176 1.63296 1 -3.22927 0.90194 1.03639 8 -4.08862 -0.45068 -0.24668 8 -1.84965 -0.468 0.35122 8 -3.28929 -2.43037 1.64476 1 -3.98376 -2.63984 0.99643 8 -4.80174 0.42113 3.40046 1 -4.90886 1.2011 2.83351 6 -6.39651 -0.39095 -0.97853 8 -6.17706 0.48474 -1.97757 8 -7.37322 -1.10329 -0.99409 6 -5.29263 1.61119 -1.82856 1 -4.2739 1.35476 -2.11755 1 -5.69072 2.37831 -2.49496 1 -5.29037 1.98911 -0.80279 6 -0.40203 0.81961 -1.09662 6 1.04706 -0.78622 0.0045 6 0.67682 -1.68809 -1.18168 6 -0.84798 -1.63373 -1.4753 6 -1.46112 -0.28303 -1.01675 1 -0.02148 0.84768 -2.13112 1 0.91048 -2.72431 -0.90629 1 -0.93063 -1.70391 -2.56504 1 -2.32538 -0.02936 -1.62708 1 0.55458 -1.16173 0.90868 8 0.67973 0.56801 -0.1936 8 2.43772 -0.84134 0.34066 8 1.37403 -1.30093 -2.36099 1 2.23987 -1.75373 -2.32495 8 -1.54455 -2.72675 -0.92816 1 -1.82828 -2.48124 -0.02493 6 -1.01411 2.19491 -0.76503 8 -0.23158 3.26928 -0.63839 8 -2.2177 2.33392 -0.66811 6 1.19857 3.26322 -0.81788 1 1.49076 2.63672 -1.66584 1 1.45489 4.30186 -1.0334 1 1.69749 2.93205 0.09371 6 4.34953 0.50175 0.82251 6 6.20992 -0.86754 0.18333 6 5.7107 -0.53993 -1.24626 6 4.19091 -0.71299 -1.39783 6 3.382 0.04345 -0.28297 1 4.9289 1.34893 0.44093 1 6.21235 -1.21795 -1.94533 1 3.9063 -0.3124 -2.37675 1 2.85894 0.90077 -0.69858 1 6.37674 -1.94152 0.28709 8 5.20935 -0.5765 1.16622 8 7.41804 -0.23164 0.44129 1 7.39944 0.6056 -0.05925 8 6.07343 0.82374 -1.5257 1 6.30486 0.90108 -2.46271 8 3.87835 -2.10659 -1.40618 1 3.46125 -2.28456 -0.54091 6 3.56639 1.09425 2.00444 8 3.39997 0.46869 3.17398 8 3.08486 2.19781 1.8504 6 3.74255 -0.9059 3.4379 1 4.81777 -1.01442 3.58357 1 3.2093 -1.14619 4.3596 1 3.40739 -1.55425 2.62884 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 17:11:34 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) 1.3448 estimate D2E/DX2 ! ! R2 R(1,10) 1.3695 estimate D2E/DX2 ! ! R3 R(1,16) 1.5102 estimate D2E/DX2 ! ! R4 R(2,3) 1.5311 estimate D2E/DX2 ! ! R5 R(2,9) 1.0974 estimate D2E/DX2 ! ! R6 R(2,10) 1.4417 estimate D2E/DX2 ! ! R7 R(2,11) 1.3929 estimate D2E/DX2 ! ! R8 R(3,4) 1.5417 estimate D2E/DX2 ! ! R9 R(3,6) 1.0919 estimate D2E/DX2 ! ! R10 R(3,12) 1.4243 estimate D2E/DX2 ! ! R11 R(4,5) 1.5033 estimate D2E/DX2 ! ! R12 R(4,7) 1.0954 estimate D2E/DX2 ! ! R13 R(4,14) 1.4299 estimate D2E/DX2 ! ! R14 R(5,8) 1.0842 estimate D2E/DX2 ! ! R15 R(11,27) 1.4341 estimate D2E/DX2 ! ! R16 R(12,13) 0.9729 estimate D2E/DX2 ! ! R17 R(14,15) 0.9702 estimate D2E/DX2 ! ! R18 R(16,17) 1.3465 estimate D2E/DX2 ! ! R19 R(16,18) 1.209 estimate D2E/DX2 ! ! R20 R(17,19) 1.4399 estimate D2E/DX2 ! ! R21 R(19,20) 1.0895 estimate D2E/DX2 ! ! R22 R(19,21) 1.0913 estimate D2E/DX2 ! ! R23 R(19,22) 1.0932 estimate D2E/DX2 ! ! R24 R(23,27) 1.531 estimate D2E/DX2 ! ! R25 R(23,28) 1.1026 estimate D2E/DX2 ! ! R26 R(23,33) 1.4314 estimate D2E/DX2 ! ! R27 R(23,39) 1.5414 estimate D2E/DX2 ! ! R28 R(24,25) 1.5354 estimate D2E/DX2 ! ! R29 R(24,32) 1.0959 estimate D2E/DX2 ! ! R30 R(24,33) 1.4171 estimate D2E/DX2 ! ! R31 R(24,34) 1.4318 estimate D2E/DX2 ! ! R32 R(25,26) 1.5538 estimate D2E/DX2 ! ! R33 R(25,29) 1.0974 estimate D2E/DX2 ! ! R34 R(25,35) 1.4236 estimate D2E/DX2 ! ! R35 R(26,27) 1.5526 estimate D2E/DX2 ! ! R36 R(26,30) 1.0951 estimate D2E/DX2 ! ! R37 R(26,37) 1.4069 estimate D2E/DX2 ! ! R38 R(27,31) 1.088 estimate D2E/DX2 ! ! R39 R(34,50) 1.4365 estimate D2E/DX2 ! ! R40 R(35,36) 0.9778 estimate D2E/DX2 ! ! R41 R(37,38) 0.9781 estimate D2E/DX2 ! ! R42 R(39,40) 1.3352 estimate D2E/DX2 ! ! R43 R(39,41) 1.2155 estimate D2E/DX2 ! ! R44 R(40,42) 1.4414 estimate D2E/DX2 ! ! R45 R(42,43) 1.094 estimate D2E/DX2 ! ! R46 R(42,44) 1.0913 estimate D2E/DX2 ! ! R47 R(42,45) 1.0907 estimate D2E/DX2 ! ! R48 R(46,50) 1.5389 estimate D2E/DX2 ! ! R49 R(46,51) 1.095 estimate D2E/DX2 ! ! R50 R(46,56) 1.4213 estimate D2E/DX2 ! ! R51 R(46,63) 1.5367 estimate D2E/DX2 ! ! R52 R(47,48) 1.5493 estimate D2E/DX2 ! ! R53 R(47,55) 1.0918 estimate D2E/DX2 ! ! R54 R(47,56) 1.4324 estimate D2E/DX2 ! ! R55 R(47,57) 1.3894 estimate D2E/DX2 ! ! R56 R(48,49) 1.5371 estimate D2E/DX2 ! ! R57 R(48,52) 1.0955 estimate D2E/DX2 ! ! R58 R(48,59) 1.4385 estimate D2E/DX2 ! ! R59 R(49,50) 1.5714 estimate D2E/DX2 ! ! R60 R(49,53) 1.0953 estimate D2E/DX2 ! ! R61 R(49,61) 1.4282 estimate D2E/DX2 ! ! R62 R(50,54) 1.0869 estimate D2E/DX2 ! ! R63 R(57,58) 0.9756 estimate D2E/DX2 ! ! R64 R(59,60) 0.9683 estimate D2E/DX2 ! ! R65 R(61,62) 0.9769 estimate D2E/DX2 ! ! R66 R(63,64) 1.3367 estimate D2E/DX2 ! ! R67 R(63,65) 1.2139 estimate D2E/DX2 ! ! R68 R(64,66) 1.441 estimate D2E/DX2 ! ! R69 R(66,67) 1.0905 estimate D2E/DX2 ! ! R70 R(66,68) 1.0916 estimate D2E/DX2 ! ! R71 R(66,69) 1.0896 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.3053 estimate D2E/DX2 ! ! A2 A(5,1,16) 121.2248 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.406 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.2113 estimate D2E/DX2 ! ! A5 A(3,2,10) 109.3855 estimate D2E/DX2 ! ! A6 A(3,2,11) 107.2603 estimate D2E/DX2 ! ! A7 A(9,2,10) 107.1159 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.1873 estimate D2E/DX2 ! ! A9 A(10,2,11) 109.6705 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4157 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.3307 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.2053 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.2812 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.0733 estimate D2E/DX2 ! ! A15 A(6,3,12) 106.4644 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.7436 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.1811 estimate D2E/DX2 ! ! A18 A(3,4,14) 111.628 estimate D2E/DX2 ! ! A19 A(5,4,7) 110.1848 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.5085 estimate D2E/DX2 ! ! A21 A(7,4,14) 105.3793 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.9629 estimate D2E/DX2 ! ! A23 A(1,5,8) 118.3416 estimate D2E/DX2 ! ! A24 A(4,5,8) 119.6953 estimate D2E/DX2 ! ! A25 A(1,10,2) 115.1788 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.7424 estimate D2E/DX2 ! ! A27 A(3,12,13) 108.0984 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.8489 estimate D2E/DX2 ! ! A29 A(1,16,17) 118.8314 estimate D2E/DX2 ! ! A30 A(1,16,18) 120.8164 estimate D2E/DX2 ! ! A31 A(17,16,18) 120.3512 estimate D2E/DX2 ! ! A32 A(16,17,19) 122.1468 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.2686 estimate D2E/DX2 ! ! A34 A(17,19,21) 105.2276 estimate D2E/DX2 ! ! A35 A(17,19,22) 111.6432 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.1539 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.1668 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.3125 estimate D2E/DX2 ! ! A39 A(27,23,28) 107.8203 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.3025 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.896 estimate D2E/DX2 ! ! A42 A(28,23,33) 109.6051 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.4305 estimate D2E/DX2 ! ! A44 A(33,23,39) 108.7357 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.1329 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.0061 estimate D2E/DX2 ! ! A47 A(25,24,34) 113.1398 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.0434 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.2719 estimate D2E/DX2 ! ! A50 A(33,24,34) 108.747 estimate D2E/DX2 ! ! A51 A(24,25,26) 111.2277 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.0253 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.2311 estimate D2E/DX2 ! ! A54 A(26,25,29) 106.8234 estimate D2E/DX2 ! ! A55 A(26,25,35) 108.3333 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.1258 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.2342 estimate D2E/DX2 ! ! A58 A(25,26,30) 105.0624 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.6571 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.653 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.4378 estimate D2E/DX2 ! ! A62 A(30,26,37) 107.4478 estimate D2E/DX2 ! ! A63 A(11,27,23) 109.2737 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.0523 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.4855 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.7523 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.6297 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.5394 estimate D2E/DX2 ! ! A69 A(23,33,24) 116.8761 estimate D2E/DX2 ! ! A70 A(24,34,50) 120.8538 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.0926 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.9251 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.3724 estimate D2E/DX2 ! ! A74 A(23,39,41) 120.8237 estimate D2E/DX2 ! ! A75 A(40,39,41) 118.7362 estimate D2E/DX2 ! ! A76 A(39,40,42) 124.4947 estimate D2E/DX2 ! ! A77 A(40,42,43) 111.3408 estimate D2E/DX2 ! ! A78 A(40,42,44) 104.6927 estimate D2E/DX2 ! ! A79 A(40,42,45) 110.5526 estimate D2E/DX2 ! ! A80 A(43,42,44) 109.2212 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.595 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.2807 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.2246 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.1553 estimate D2E/DX2 ! ! A85 A(50,46,63) 110.3005 estimate D2E/DX2 ! ! A86 A(51,46,56) 110.5568 estimate D2E/DX2 ! ! A87 A(51,46,63) 103.8498 estimate D2E/DX2 ! ! A88 A(56,46,63) 114.5078 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.1781 estimate D2E/DX2 ! ! A90 A(48,47,56) 111.4145 estimate D2E/DX2 ! ! A91 A(48,47,57) 110.7762 estimate D2E/DX2 ! ! A92 A(55,47,56) 103.9673 estimate D2E/DX2 ! ! A93 A(55,47,57) 107.4399 estimate D2E/DX2 ! ! A94 A(56,47,57) 112.7667 estimate D2E/DX2 ! ! A95 A(47,48,49) 112.6917 estimate D2E/DX2 ! ! A96 A(47,48,52) 108.0836 estimate D2E/DX2 ! ! A97 A(47,48,59) 107.3651 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.6731 estimate D2E/DX2 ! ! A99 A(49,48,59) 109.6879 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.3224 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.6314 estimate D2E/DX2 ! ! A102 A(48,49,53) 107.6892 estimate D2E/DX2 ! ! A103 A(48,49,61) 109.0753 estimate D2E/DX2 ! ! A104 A(50,49,53) 108.9201 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.1735 estimate D2E/DX2 ! ! A106 A(53,49,61) 107.1434 estimate D2E/DX2 ! ! A107 A(34,50,46) 106.551 estimate D2E/DX2 ! ! A108 A(34,50,49) 110.4798 estimate D2E/DX2 ! ! A109 A(34,50,54) 109.6029 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.23 estimate D2E/DX2 ! ! A111 A(46,50,54) 110.02 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.8631 estimate D2E/DX2 ! ! A113 A(46,56,47) 114.2531 estimate D2E/DX2 ! ! A114 A(47,57,58) 106.3156 estimate D2E/DX2 ! ! A115 A(48,59,60) 108.9032 estimate D2E/DX2 ! ! A116 A(49,61,62) 105.4275 estimate D2E/DX2 ! ! A117 A(46,63,64) 123.7773 estimate D2E/DX2 ! ! A118 A(46,63,65) 117.0712 estimate D2E/DX2 ! ! A119 A(64,63,65) 119.1502 estimate D2E/DX2 ! ! A120 A(63,64,66) 125.2435 estimate D2E/DX2 ! ! A121 A(64,66,67) 110.7205 estimate D2E/DX2 ! ! A122 A(64,66,68) 104.3875 estimate D2E/DX2 ! ! A123 A(64,66,69) 111.0067 estimate D2E/DX2 ! ! A124 A(67,66,68) 110.3027 estimate D2E/DX2 ! ! A125 A(67,66,69) 110.0764 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.2248 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 1.0047 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -178.8359 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.9334 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -1.9071 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -18.8607 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 164.0232 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 139.5084 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -40.8511 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -43.2773 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 136.3633 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 56.1453 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -63.503 estimate D2E/DX2 ! ! D13 D(9,2,3,12) 179.8077 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -62.5843 estimate D2E/DX2 ! ! D15 D(10,2,3,6) 177.7673 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 61.078 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 178.5343 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 58.8859 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -57.8033 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 49.1683 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -72.6799 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 166.544 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 152.9666 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -84.0099 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 34.2692 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 44.2465 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 163.8961 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -81.1929 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 163.9253 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -76.4251 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 38.4859 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -78.3083 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 41.3413 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 156.2524 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -65.1374 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 56.9679 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 176.4006 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -15.0565 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 164.782 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -132.8524 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 46.9861 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 109.8766 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -70.2849 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 86.4065 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -37.4878 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -157.5773 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 113.817 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -127.9434 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -8.1266 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -19.6456 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 160.7121 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 90.2257 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -150.4905 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -32.0161 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 172.3908 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 56.4903 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -65.7526 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 52.1498 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -63.7507 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 174.0064 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -69.0417 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 175.0578 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 52.8149 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 35.0329 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -84.1487 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 157.4791 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 172.8243 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -10.2044 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -68.9779 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 107.9934 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 50.1325 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -132.8962 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 63.5856 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -53.3452 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -175.5561 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -57.915 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -174.8458 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 62.9432 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 177.9486 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 61.0178 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -61.1932 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 25.1774 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -96.3737 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 151.6871 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 88.7939 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -153.3651 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -37.6388 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 26.8676 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 144.2488 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -99.0839 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 144.5294 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -98.0894 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 18.5779 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -95.6783 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 21.7029 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 138.3702 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 85.4931 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -151.963 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -34.9045 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -88.7813 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 29.1405 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 151.4371 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 156.0413 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -86.0369 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 36.2598 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 37.8427 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 155.7646 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -81.9388 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 90.026 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -35.8157 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -154.7358 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 139.074 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -102.386 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 20.0642 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 1.3251 estimate D2E/DX2 ! ! D116 D(41,39,40,42) -175.7088 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 40.4832 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 158.3778 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -82.8711 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -166.8412 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 73.8029 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -48.1039 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 72.7797 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -46.5763 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -168.4831 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -53.8549 estimate D2E/DX2 ! ! D127 D(63,46,50,49) -173.2109 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 64.8823 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 73.1924 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -45.7451 estimate D2E/DX2 ! ! D131 D(63,46,56,47) -162.6131 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 106.2366 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -74.177 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -138.0009 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 41.5856 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -17.3465 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 162.2399 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 84.4748 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -35.6311 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -154.6375 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -30.3818 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -150.4876 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 90.506 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -156.7789 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 83.1153 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -35.8911 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -30.8795 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -149.5227 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 94.4171 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 32.0369 estimate D2E/DX2 ! ! D151 D(55,47,57,58) 152.4273 estimate D2E/DX2 ! ! D152 D(56,47,57,58) -93.6053 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 51.0407 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 171.1532 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -72.8925 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 170.8065 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -69.0811 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 46.8733 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -68.5105 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 51.6019 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 167.5563 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 144.6135 estimate D2E/DX2 ! ! D163 D(49,48,59,60) -92.6223 estimate D2E/DX2 ! ! D164 D(52,48,59,60) 27.0565 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -128.8062 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -11.9124 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 109.4847 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 111.7937 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -131.3125 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -9.9155 estimate D2E/DX2 ! ! D171 D(61,49,50,34) -6.0413 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 110.8525 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -127.7505 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 107.1336 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -17.6569 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -136.563 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -9.8172 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 170.6044 estimate D2E/DX2 ! ! D179 D(63,64,66,67) 77.6425 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -163.6705 estimate D2E/DX2 ! ! D181 D(63,64,66,69) -44.9322 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 17:11:34 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 -5.398638 -0.470822 0.152196 2 6 0 -3.134428 -0.164546 0.795565 3 6 0 -3.419752 -1.058646 2.005239 4 6 0 -4.821048 -0.736537 2.561432 5 6 0 -5.800407 -0.609575 1.428053 6 1 0 -2.672580 -0.869522 2.778746 7 1 0 -5.107379 -1.565919 3.217284 8 1 0 -6.864810 -0.631758 1.632956 9 1 0 -3.229266 0.901944 1.036385 10 8 0 -4.088618 -0.450682 -0.246675 11 8 0 -1.849646 -0.467995 0.351221 12 8 0 -3.289293 -2.430366 1.644758 13 1 0 -3.983760 -2.639843 0.996425 14 8 0 -4.801735 0.421134 3.400455 15 1 0 -4.908862 1.201101 2.833512 16 6 0 -6.396509 -0.390948 -0.978528 17 8 0 -6.177062 0.484736 -1.977574 18 8 0 -7.373225 -1.103286 -0.994086 19 6 0 -5.292627 1.611193 -1.828563 20 1 0 -4.273902 1.354762 -2.117551 21 1 0 -5.690717 2.378313 -2.494957 22 1 0 -5.290367 1.989111 -0.802789 23 6 0 -0.402027 0.819605 -1.096620 24 6 0 1.047060 -0.786219 0.004501 25 6 0 0.676822 -1.688094 -1.181680 26 6 0 -0.847976 -1.633726 -1.475299 27 6 0 -1.461124 -0.283028 -1.016751 28 1 0 -0.021480 0.847675 -2.131117 29 1 0 0.910476 -2.724313 -0.906287 30 1 0 -0.930632 -1.703910 -2.565038 31 1 0 -2.325378 -0.029359 -1.627078 32 1 0 0.554578 -1.161725 0.908682 33 8 0 0.679727 0.568005 -0.193595 34 8 0 2.437717 -0.841342 0.340655 35 8 0 1.374025 -1.300928 -2.360994 36 1 0 2.239868 -1.753731 -2.324945 37 8 0 -1.544547 -2.726745 -0.928156 38 1 0 -1.828277 -2.481242 -0.024931 39 6 0 -1.014111 2.194910 -0.765033 40 8 0 -0.231577 3.269284 -0.638385 41 8 0 -2.217700 2.333916 -0.668105 42 6 0 1.198573 3.263222 -0.817876 43 1 0 1.490756 2.636722 -1.665838 44 1 0 1.454889 4.301858 -1.033405 45 1 0 1.697485 2.932049 0.093705 46 6 0 4.349527 0.501754 0.822507 47 6 0 6.209918 -0.867537 0.183327 48 6 0 5.710701 -0.539927 -1.246263 49 6 0 4.190907 -0.712992 -1.397826 50 6 0 3.382003 0.043452 -0.282966 51 1 0 4.928898 1.348929 0.440928 52 1 0 6.212354 -1.217945 -1.945327 53 1 0 3.906300 -0.312400 -2.376753 54 1 0 2.858936 0.900768 -0.698576 55 1 0 6.376736 -1.941515 0.287092 56 8 0 5.209351 -0.576503 1.166215 57 8 0 7.418038 -0.231635 0.441287 58 1 0 7.399440 0.605598 -0.059251 59 8 0 6.073425 0.823744 -1.525700 60 1 0 6.304858 0.901077 -2.462714 61 8 0 3.878353 -2.106588 -1.406178 62 1 0 3.461251 -2.284563 -0.540906 63 6 0 3.566394 1.094249 2.004441 64 8 0 3.399971 0.468689 3.173979 65 8 0 3.084861 2.197809 1.850395 66 6 0 3.742551 -0.905904 3.437901 67 1 0 4.817766 -1.014422 3.583570 68 1 0 3.209295 -1.146187 4.359597 69 1 0 3.407390 -1.554251 2.628840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958557 0.0471047 0.0461781 Leave Link 202 at Tue Feb 4 17:11:34 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 5220.6697951138 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 17:11:34 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:11:35 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 17:11:35 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= -2172.10379214605 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 4 17:11:38 2014, MaxMem= 1048576000 cpu: 19.0 (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. 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= -2171.38170152815 DIIS: error= 1.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.38170152815 IErMin= 1 ErrMin= 1.97D-02 ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D+00 BMatP= 1.01D+00 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.185 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.34D-03 MaxDP=2.12D-01 OVMax= 2.59D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-03 CP: 9.95D-01 E= -2171.58321396986 Delta-E= -0.201512441718 Rises=F Damp=T DIIS: error= 1.28D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.58321396986 IErMin= 2 ErrMin= 1.28D-02 ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.01D+00 IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 Coeff-Com: 0.217D+00 0.783D+00 Coeff-En: 0.355D+00 0.645D+00 Coeff: 0.234D+00 0.766D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=5.77D-02 DE=-2.02D-01 OVMax= 1.72D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.15D-04 CP: 9.89D-01 7.11D-01 E= -2172.06115701396 Delta-E= -0.477943044100 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.06115701396 IErMin= 2 ErrMin= 1.28D-02 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.61D-01 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: 0.639D-01 0.457D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.549D-01 0.392D+00 0.553D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.15D-04 MaxDP=5.50D-02 DE=-4.78D-01 OVMax= 1.04D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.84D-04 CP: 9.92D-01 8.26D-01 3.78D-01 E= -2172.13066780412 Delta-E= -0.069510790157 Rises=F Damp=F DIIS: error= 7.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.13066780412 IErMin= 4 ErrMin= 7.62D-03 ErrMax= 7.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.62D-02 Coeff-Com: 0.118D-01 0.120D+00 0.368D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.273D+00 0.727D+00 Coeff: 0.109D-01 0.111D+00 0.361D+00 0.517D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=2.58D-02 DE=-6.95D-02 OVMax= 4.59D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.26D-04 CP: 9.92D-01 7.77D-01 5.55D-01 4.87D-01 E= -2172.15938047240 Delta-E= -0.028712668282 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.15938047240 IErMin= 5 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 3.97D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.272D-02 0.191D-01 0.149D+00 0.296D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D-02 0.188D-01 0.147D+00 0.292D+00 0.540D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=5.60D-03 DE=-2.87D-02 OVMax= 1.23D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.76D-05 CP: 9.92D-01 7.81D-01 5.61D-01 5.65D-01 5.14D-01 E= -2172.16105592590 Delta-E= -0.001675453500 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16105592590 IErMin= 6 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.499D-03-0.693D-03 0.474D-01 0.112D+00 0.297D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D-03-0.690D-03 0.472D-01 0.112D+00 0.295D+00 0.546D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=1.94D-03 DE=-1.68D-03 OVMax= 3.09D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.31D-05 CP: 9.92D-01 7.82D-01 5.60D-01 5.70D-01 5.71D-01 CP: 5.80D-01 E= -2172.16116812796 Delta-E= -0.000112202055 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16116812796 IErMin= 7 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.151D-03-0.207D-02 0.183D-01 0.465D-01 0.148D+00 0.350D+00 Coeff-Com: 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.656D-01 Coeff-En: 0.934D+00 Coeff: 0.151D-03-0.207D-02 0.183D-01 0.464D-01 0.147D+00 0.350D+00 Coeff: 0.440D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=9.33D-04 DE=-1.12D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16134398972 Delta-E= -0.000175861765 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16134398972 IErMin= 1 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 7.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=9.33D-04 DE=-1.76D-04 OVMax= 1.01D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -2172.16134264722 Delta-E= 0.000001342508 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16134398972 IErMin= 1 ErrMin= 7.53D-05 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 7.39D-06 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.551D+00 0.449D+00 Coeff-En: 0.560D+00 0.440D+00 Coeff: 0.556D+00 0.444D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=6.66D-04 DE= 1.34D-06 OVMax= 1.09D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-06 CP: 1.00D+00 9.62D-01 E= -2172.16134864748 Delta-E= -0.000006000262 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16134864748 IErMin= 3 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 7.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-01 0.320D+00 0.648D+00 Coeff: 0.326D-01 0.320D+00 0.648D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.25D-04 DE=-6.00D-06 OVMax= 4.00D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.82D-01 6.89D-01 E= -2172.16135030492 Delta-E= -0.000001657442 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16135030492 IErMin= 4 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.171D+00 0.384D+00 0.449D+00 Coeff: -0.360D-02 0.171D+00 0.384D+00 0.449D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=3.55D-05 DE=-1.66D-06 OVMax= 6.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.83D-01 6.97D-01 4.85D-01 E= -2172.16135042342 Delta-E= -0.000000118502 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16135042342 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.916D-01 0.209D+00 0.263D+00 0.439D+00 Coeff: -0.293D-02 0.916D-01 0.209D+00 0.263D+00 0.439D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=9.26D-06 DE=-1.19D-07 OVMax= 1.70D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.60D-08 CP: 1.00D+00 9.83D-01 6.96D-01 4.91D-01 6.37D-01 E= -2172.16135042637 Delta-E= -0.000000002951 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16135042637 IErMin= 6 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.315D-01 0.721D-01 0.950D-01 0.225D+00 0.577D+00 Coeff: -0.118D-02 0.315D-01 0.721D-01 0.950D-01 0.225D+00 0.577D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.36D-06 DE=-2.95D-09 OVMax= 5.49D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 9.83D-01 6.97D-01 4.92D-01 6.68D-01 CP: 7.92D-01 E= -2172.16135042643 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16135042643 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.715D-02 0.165D-01 0.231D-01 0.747D-01 0.345D+00 Coeff-Com: 0.534D+00 Coeff: -0.328D-03 0.715D-02 0.165D-01 0.231D-01 0.747D-01 0.345D+00 Coeff: 0.534D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.08D-06 DE=-5.18D-11 OVMax= 1.79D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.39D-09 CP: 1.00D+00 9.83D-01 6.97D-01 4.92D-01 6.68D-01 CP: 8.63D-01 7.03D-01 E= -2172.16135042672 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16135042672 IErMin= 8 ErrMin= 5.53D-08 ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 3.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-05-0.130D-02-0.292D-02-0.298D-02 0.470D-02 0.114D+00 Coeff-Com: 0.337D+00 0.552D+00 Coeff: 0.734D-05-0.130D-02-0.292D-02-0.298D-02 0.470D-02 0.114D+00 Coeff: 0.337D+00 0.552D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=4.21D-07 DE=-2.99D-10 OVMax= 3.48D-07 SCF Done: E(RB3LYP) = -2172.16135043 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153506965846D+03 PE=-1.552819598750D+04 EE= 5.981857876109D+03 Leave Link 502 at Tue Feb 4 17:14:07 2014, MaxMem= 1048576000 cpu: 1186.6 (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 -- -19.21245 -19.20620 -19.19970 -19.19680 -19.19575 Alpha occ. eigenvalues -- -19.19464 -19.18984 -19.18742 -19.18727 -19.17442 Alpha occ. eigenvalues -- -19.17402 -19.16336 -19.16325 -19.15819 -19.15084 Alpha occ. eigenvalues -- -19.14301 -19.14198 -19.13664 -10.33699 -10.32957 Alpha occ. eigenvalues -- -10.32616 -10.31592 -10.30987 -10.30477 -10.28192 Alpha occ. eigenvalues -- -10.27880 -10.27365 -10.27237 -10.27139 -10.26665 Alpha occ. eigenvalues -- -10.26580 -10.26070 -10.25567 -10.25008 -10.24987 Alpha occ. eigenvalues -- -10.24851 -10.24675 -10.24191 -10.21123 -1.12417 Alpha occ. eigenvalues -- -1.11667 -1.10782 -1.10261 -1.09918 -1.09090 Alpha occ. eigenvalues -- -1.06656 -1.06084 -1.05831 -1.04626 -1.03663 Alpha occ. eigenvalues -- -1.03319 -1.03180 -1.03076 -1.02415 -1.02135 Alpha occ. eigenvalues -- -1.01958 -1.01632 -0.82311 -0.81570 -0.81322 Alpha occ. eigenvalues -- -0.78850 -0.77721 -0.77084 -0.74061 -0.73289 Alpha occ. eigenvalues -- -0.73188 -0.70315 -0.69641 -0.68560 -0.67915 Alpha occ. eigenvalues -- -0.66579 -0.64894 -0.62143 -0.61233 -0.60242 Alpha occ. eigenvalues -- -0.58157 -0.57726 -0.57530 -0.56825 -0.56065 Alpha occ. eigenvalues -- -0.55545 -0.55272 -0.54483 -0.54037 -0.53725 Alpha occ. eigenvalues -- -0.53314 -0.53006 -0.52476 -0.51497 -0.51442 Alpha occ. eigenvalues -- -0.50966 -0.50397 -0.50054 -0.49049 -0.48666 Alpha occ. eigenvalues -- -0.48537 -0.47991 -0.47688 -0.47641 -0.47294 Alpha occ. eigenvalues -- -0.47157 -0.46542 -0.46099 -0.45779 -0.45121 Alpha occ. eigenvalues -- -0.44872 -0.43861 -0.43258 -0.42931 -0.42559 Alpha occ. eigenvalues -- -0.42077 -0.42053 -0.41654 -0.41096 -0.40787 Alpha occ. eigenvalues -- -0.40396 -0.39525 -0.39231 -0.38483 -0.38263 Alpha occ. eigenvalues -- -0.37832 -0.37331 -0.36952 -0.36439 -0.36393 Alpha occ. eigenvalues -- -0.36079 -0.35664 -0.35152 -0.34912 -0.34396 Alpha occ. eigenvalues -- -0.33986 -0.33458 -0.33105 -0.32689 -0.31875 Alpha occ. eigenvalues -- -0.31357 -0.30981 -0.30771 -0.30191 -0.29872 Alpha occ. eigenvalues -- -0.29626 -0.29367 -0.29237 -0.28626 -0.28108 Alpha occ. eigenvalues -- -0.27921 -0.27329 -0.27099 -0.25893 -0.25587 Alpha virt. eigenvalues -- -0.04827 -0.01691 -0.00200 0.01688 0.03586 Alpha virt. eigenvalues -- 0.03880 0.05525 0.06019 0.06938 0.07630 Alpha virt. eigenvalues -- 0.08568 0.08769 0.09284 0.09978 0.10359 Alpha virt. eigenvalues -- 0.10560 0.11081 0.11099 0.11816 0.11911 Alpha virt. eigenvalues -- 0.12231 0.12647 0.12784 0.13294 0.13601 Alpha virt. eigenvalues -- 0.13890 0.14143 0.14504 0.14942 0.15062 Alpha virt. eigenvalues -- 0.15159 0.15481 0.15848 0.15999 0.16420 Alpha virt. eigenvalues -- 0.16696 0.17257 0.17420 0.18052 0.18266 Alpha virt. eigenvalues -- 0.18551 0.18648 0.18993 0.19266 0.19398 Alpha virt. eigenvalues -- 0.20015 0.20207 0.20800 0.21157 0.22091 Alpha virt. eigenvalues -- 0.22373 0.23204 0.23580 0.23793 0.24180 Alpha virt. eigenvalues -- 0.24607 0.25410 0.25717 0.26468 0.27347 Alpha virt. eigenvalues -- 0.28779 0.29242 0.30219 0.31607 0.31793 Alpha virt. eigenvalues -- 0.32329 0.32759 0.34852 0.35418 0.36551 Alpha virt. eigenvalues -- 0.37130 0.38531 0.39930 0.41030 0.41495 Alpha virt. eigenvalues -- 0.45852 0.47656 0.48139 0.48712 0.48760 Alpha virt. eigenvalues -- 0.49195 0.50195 0.51047 0.51471 0.51995 Alpha virt. eigenvalues -- 0.52466 0.52996 0.53503 0.53833 0.54213 Alpha virt. eigenvalues -- 0.54832 0.55400 0.55864 0.56273 0.56530 Alpha virt. eigenvalues -- 0.56564 0.57022 0.57392 0.57419 0.58142 Alpha virt. eigenvalues -- 0.58559 0.58840 0.59764 0.59971 0.60186 Alpha virt. eigenvalues -- 0.60626 0.60890 0.61646 0.62049 0.62564 Alpha virt. eigenvalues -- 0.62868 0.63482 0.64124 0.64324 0.65154 Alpha virt. eigenvalues -- 0.66174 0.67100 0.67201 0.68001 0.68059 Alpha virt. eigenvalues -- 0.69079 0.69398 0.70294 0.70806 0.71289 Alpha virt. eigenvalues -- 0.71972 0.73009 0.73788 0.74617 0.75110 Alpha virt. eigenvalues -- 0.75628 0.76520 0.77615 0.77779 0.78197 Alpha virt. eigenvalues -- 0.78483 0.79162 0.79511 0.79819 0.80264 Alpha virt. eigenvalues -- 0.81692 0.82013 0.82364 0.82674 0.82955 Alpha virt. eigenvalues -- 0.83699 0.84157 0.84180 0.84586 0.85059 Alpha virt. eigenvalues -- 0.85605 0.85690 0.86124 0.86297 0.86558 Alpha virt. eigenvalues -- 0.87006 0.87390 0.87863 0.88574 0.88962 Alpha virt. eigenvalues -- 0.89204 0.89409 0.89561 0.89865 0.91124 Alpha virt. eigenvalues -- 0.92630 0.92762 0.93197 0.93433 0.94155 Alpha virt. eigenvalues -- 0.94758 0.94908 0.96044 0.96300 0.96612 Alpha virt. eigenvalues -- 0.97239 0.97902 0.98651 0.98921 0.99662 Alpha virt. eigenvalues -- 1.00845 1.01096 1.01802 1.02250 1.02363 Alpha virt. eigenvalues -- 1.03515 1.04150 1.04751 1.05150 1.06153 Alpha virt. eigenvalues -- 1.06545 1.07214 1.07708 1.08813 1.09078 Alpha virt. eigenvalues -- 1.09380 1.09663 1.09958 1.10646 1.11480 Alpha virt. eigenvalues -- 1.11869 1.12871 1.13544 1.13863 1.13979 Alpha virt. eigenvalues -- 1.14323 1.15429 1.16202 1.17097 1.18157 Alpha virt. eigenvalues -- 1.18420 1.19095 1.20036 1.20152 1.21789 Alpha virt. eigenvalues -- 1.22467 1.23011 1.23427 1.24235 1.25196 Alpha virt. eigenvalues -- 1.25871 1.26515 1.26806 1.28851 1.29495 Alpha virt. eigenvalues -- 1.30800 1.31273 1.32498 1.32899 1.33069 Alpha virt. eigenvalues -- 1.34896 1.35710 1.36319 1.36788 1.37951 Alpha virt. eigenvalues -- 1.38973 1.39903 1.40350 1.40398 1.41218 Alpha virt. eigenvalues -- 1.42075 1.43449 1.43948 1.44968 1.45893 Alpha virt. eigenvalues -- 1.47037 1.47543 1.48642 1.49011 1.49854 Alpha virt. eigenvalues -- 1.50482 1.51803 1.52187 1.52801 1.53362 Alpha virt. eigenvalues -- 1.53957 1.54431 1.55304 1.56316 1.57615 Alpha virt. eigenvalues -- 1.58446 1.59447 1.60417 1.60805 1.61460 Alpha virt. eigenvalues -- 1.62322 1.63710 1.64252 1.65083 1.65129 Alpha virt. eigenvalues -- 1.65656 1.66177 1.66977 1.67478 1.68015 Alpha virt. eigenvalues -- 1.69181 1.69282 1.69482 1.70885 1.71087 Alpha virt. eigenvalues -- 1.71621 1.72558 1.72811 1.73195 1.73668 Alpha virt. eigenvalues -- 1.74169 1.74652 1.75263 1.76087 1.76303 Alpha virt. eigenvalues -- 1.77284 1.77765 1.78132 1.78889 1.79163 Alpha virt. eigenvalues -- 1.79371 1.81031 1.81673 1.81779 1.82748 Alpha virt. eigenvalues -- 1.83173 1.83404 1.83955 1.84396 1.85221 Alpha virt. eigenvalues -- 1.86172 1.86937 1.87463 1.88329 1.88466 Alpha virt. eigenvalues -- 1.89006 1.89640 1.90098 1.90377 1.91033 Alpha virt. eigenvalues -- 1.91461 1.92629 1.92719 1.93116 1.94572 Alpha virt. eigenvalues -- 1.95114 1.96162 1.96311 1.96932 1.97311 Alpha virt. eigenvalues -- 1.98073 1.99159 1.99359 1.99815 1.99979 Alpha virt. eigenvalues -- 2.01403 2.01799 2.02286 2.02973 2.03406 Alpha virt. eigenvalues -- 2.03674 2.05061 2.05445 2.06170 2.07505 Alpha virt. eigenvalues -- 2.07726 2.08319 2.09525 2.09998 2.10468 Alpha virt. eigenvalues -- 2.11359 2.11777 2.12395 2.13335 2.13632 Alpha virt. eigenvalues -- 2.13891 2.14741 2.15645 2.16494 2.17070 Alpha virt. eigenvalues -- 2.18339 2.18796 2.19650 2.20339 2.21101 Alpha virt. eigenvalues -- 2.21358 2.23041 2.23506 2.23950 2.24255 Alpha virt. eigenvalues -- 2.25513 2.26034 2.26997 2.27550 2.28095 Alpha virt. eigenvalues -- 2.28925 2.29635 2.30203 2.30954 2.31386 Alpha virt. eigenvalues -- 2.32780 2.33071 2.35149 2.36370 2.36402 Alpha virt. eigenvalues -- 2.37539 2.38599 2.38774 2.40327 2.41460 Alpha virt. eigenvalues -- 2.43463 2.43989 2.44499 2.45037 2.46464 Alpha virt. eigenvalues -- 2.47035 2.47441 2.48541 2.50548 2.51798 Alpha virt. eigenvalues -- 2.52147 2.53790 2.54237 2.54903 2.55265 Alpha virt. eigenvalues -- 2.56214 2.56275 2.57096 2.57861 2.58596 Alpha virt. eigenvalues -- 2.59774 2.60295 2.60947 2.62150 2.63021 Alpha virt. eigenvalues -- 2.63567 2.64048 2.64733 2.65696 2.65777 Alpha virt. eigenvalues -- 2.66864 2.67587 2.67950 2.69614 2.70104 Alpha virt. eigenvalues -- 2.71889 2.72932 2.74350 2.76604 2.77442 Alpha virt. eigenvalues -- 2.78259 2.80014 2.80939 2.82325 2.82889 Alpha virt. eigenvalues -- 2.85519 2.86499 2.87555 2.88740 2.89679 Alpha virt. eigenvalues -- 2.90055 2.90544 2.93355 2.94497 2.95220 Alpha virt. eigenvalues -- 2.96975 2.97834 2.99180 3.00401 3.01546 Alpha virt. eigenvalues -- 3.02578 3.07515 3.07943 3.08693 3.10050 Alpha virt. eigenvalues -- 3.11172 3.12972 3.15631 3.19410 3.20178 Alpha virt. eigenvalues -- 3.24551 3.73076 3.73299 3.84533 3.87552 Alpha virt. eigenvalues -- 3.88696 3.92651 3.93194 3.95844 3.99120 Alpha virt. eigenvalues -- 4.00979 4.02844 4.04492 4.12598 4.16294 Alpha virt. eigenvalues -- 4.18712 4.21830 4.25181 4.27627 4.29142 Alpha virt. eigenvalues -- 4.30024 4.31130 4.32804 4.34273 4.35407 Alpha virt. eigenvalues -- 4.39429 4.39688 4.45408 4.47417 4.51629 Alpha virt. eigenvalues -- 4.53295 4.57800 4.59856 4.60789 4.65018 Alpha virt. eigenvalues -- 4.67747 4.69934 4.73028 4.91381 4.95013 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.287245 2 C 0.385121 3 C 0.059319 4 C 0.091317 5 C -0.245802 6 H 0.178166 7 H 0.171087 8 H 0.180820 9 H 0.156260 10 O -0.537637 11 O -0.543588 12 O -0.621450 13 H 0.413438 14 O -0.615592 15 H 0.391056 16 C 0.559995 17 O -0.433658 18 O -0.431802 19 C -0.225326 20 H 0.188405 21 H 0.176240 22 H 0.160286 23 C 0.034062 24 C 0.396483 25 C 0.022190 26 C 0.141910 27 C 0.038649 28 H 0.178020 29 H 0.147856 30 H 0.161591 31 H 0.194408 32 H 0.158111 33 O -0.520887 34 O -0.556754 35 O -0.667660 36 H 0.437690 37 O -0.658634 38 H 0.423516 39 C 0.632660 40 O -0.431656 41 O -0.470122 42 C -0.249563 43 H 0.150616 44 H 0.173658 45 H 0.234972 46 C 0.009232 47 C 0.345936 48 C 0.016909 49 C 0.108991 50 C 0.110365 51 H 0.186322 52 H 0.162212 53 H 0.142554 54 H 0.185804 55 H 0.156793 56 O -0.506495 57 O -0.610137 58 H 0.413531 59 O -0.646002 60 H 0.417580 61 O -0.656220 62 H 0.426921 63 C 0.619337 64 O -0.438108 65 O -0.465217 66 C -0.213994 67 H 0.179654 68 H 0.167565 69 H 0.171453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287245 2 C 0.541381 3 C 0.237484 4 C 0.262404 5 C -0.064982 10 O -0.537637 11 O -0.543588 12 O -0.208012 14 O -0.224536 16 C 0.559995 17 O -0.433658 18 O -0.431802 19 C 0.299605 23 C 0.212082 24 C 0.554594 25 C 0.170046 26 C 0.303501 27 C 0.233057 33 O -0.520887 34 O -0.556754 35 O -0.229970 37 O -0.235118 39 C 0.632660 40 O -0.431656 41 O -0.470122 42 C 0.309682 46 C 0.195555 47 C 0.502729 48 C 0.179120 49 C 0.251545 50 C 0.296170 56 O -0.506495 57 O -0.196606 59 O -0.228422 61 O -0.229299 63 C 0.619337 64 O -0.438108 65 O -0.465217 66 C 0.304677 Electronic spatial extent (au): = 23482.4878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0565 Y= 0.9683 Z= -3.2599 Tot= 6.9460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -240.2538 YY= -232.0844 ZZ= -224.6226 XY= -13.2515 XZ= -30.8457 YZ= -18.4816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9335 YY= 0.2359 ZZ= 7.6977 XY= -13.2515 XZ= -30.8457 YZ= -18.4816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 311.6644 YYY= 62.6246 ZZZ= -83.7859 XYY= 22.9730 XXY= 127.1385 XXZ= -61.7482 XZZ= 85.3851 YZZ= 14.9932 YYZ= -17.2935 XYZ= -16.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25231.1539 YYYY= -3073.3921 ZZZZ= -3580.5454 XXXY= -500.0782 XXXZ= -1748.3399 YYYX= -147.5143 YYYZ= 1.4349 ZZZX= -2.4633 ZZZY= -79.7524 XXYY= -4148.3509 XXZZ= -4260.7217 YYZZ= -1090.9144 XXYZ= -269.5489 YYXZ= -66.9680 ZZXY= -90.3824 N-N= 5.220669795114D+03 E-N=-1.552819596300D+04 KE= 2.153506965846D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 17:14:07 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 17:14:08 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 17:14:08 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 17:14:47 2014, MaxMem= 1048576000 cpu: 308.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38283021D+00 3.80972156D-01-1.28256254D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005857 0.000003839 0.000000723 2 6 -0.000005132 -0.000001533 -0.000011500 3 6 0.000002553 0.000006341 0.000004224 4 6 -0.000003555 -0.000003994 -0.000002023 5 6 0.000000696 -0.000001607 0.000001070 6 1 -0.000001449 -0.000004758 -0.000001434 7 1 0.000000853 -0.000001049 -0.000001105 8 1 0.000000940 0.000000214 0.000000800 9 1 -0.000001942 0.000000955 0.000000765 10 8 0.000002512 0.000000812 0.000010045 11 8 -0.000000323 -0.000002816 -0.000015353 12 8 0.000004135 -0.000007012 -0.000006201 13 1 0.000000369 -0.000000539 0.000002181 14 8 0.000002996 0.000001484 0.000003775 15 1 -0.000002193 -0.000002130 0.000000833 16 6 0.000001242 -0.000008355 -0.000010448 17 8 -0.000003462 0.000012335 0.000012469 18 8 0.000001603 -0.000000047 0.000000888 19 6 -0.000000221 -0.000010472 -0.000008442 20 1 -0.000000766 0.000001551 0.000005037 21 1 -0.000000240 -0.000000017 0.000002758 22 1 0.000001003 0.000001322 0.000002237 23 6 0.000003308 0.000009784 -0.000007491 24 6 -0.000009991 0.000000702 -0.000003712 25 6 0.000025741 0.000009299 -0.000028695 26 6 -0.000006512 0.000019100 -0.000001731 27 6 -0.000004935 -0.000011812 0.000015233 28 1 -0.000001251 0.000002268 0.000002411 29 1 -0.000000153 0.000001817 0.000002809 30 1 0.000000924 -0.000001203 0.000002162 31 1 -0.000001441 -0.000001634 0.000000360 32 1 0.000002336 0.000000898 -0.000002549 33 8 0.000005762 -0.000006552 0.000001994 34 8 0.000002317 -0.000003784 0.000009062 35 8 -0.000008542 -0.000009840 0.000023281 36 1 -0.000003307 0.000006259 -0.000002264 37 8 -0.000010687 -0.000006823 0.000002886 38 1 0.000000229 0.000003720 0.000001528 39 6 -0.000005719 -0.000001916 0.000007082 40 8 0.000012305 0.000000284 -0.000003983 41 8 0.000000433 -0.000006383 -0.000000076 42 6 -0.000013046 0.000001837 0.000004678 43 1 0.000000728 0.000001832 0.000001821 44 1 0.000001739 0.000000816 0.000002384 45 1 0.000001927 -0.000000721 -0.000003078 46 6 0.000010835 -0.000021460 -0.000007157 47 6 0.000006225 -0.000005293 -0.000009687 48 6 -0.000007319 0.000009083 0.000001911 49 6 -0.000003772 0.000008362 -0.000001147 50 6 0.000006361 0.000003357 -0.000006620 51 1 -0.000000735 0.000001393 0.000002188 52 1 0.000004065 0.000000517 0.000000408 53 1 -0.000001308 -0.000002860 0.000001919 54 1 -0.000000854 0.000002279 -0.000000719 55 1 0.000000246 -0.000000294 -0.000007098 56 8 -0.000003290 0.000017774 0.000000793 57 8 -0.000012989 0.000004269 -0.000004078 58 1 0.000003805 -0.000000405 0.000000211 59 8 0.000000012 -0.000002455 0.000006201 60 1 0.000002240 -0.000001728 -0.000000315 61 8 -0.000002508 -0.000002839 0.000007769 62 1 0.000002838 0.000000042 -0.000009037 63 6 0.000003490 0.000008988 0.000010597 64 8 -0.000005265 0.000000928 -0.000000393 65 8 -0.000002099 -0.000004647 -0.000001723 66 6 0.000006133 -0.000004826 0.000004122 67 1 -0.000003273 -0.000001546 -0.000001124 68 1 0.000000477 -0.000000920 -0.000001970 69 1 -0.000000959 -0.000000196 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028695 RMS 0.000006318 Leave Link 716 at Tue Feb 4 17:14:47 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 0.000025858 RMS 0.000003615 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 = .36150D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00281 0.00311 0.00312 0.00465 Eigenvalues --- 0.00548 0.00631 0.00770 0.00800 0.00860 Eigenvalues --- 0.01042 0.01050 0.01144 0.01149 0.01164 Eigenvalues --- 0.01183 0.01209 0.01217 0.01241 0.01272 Eigenvalues --- 0.01297 0.01318 0.01371 0.01379 0.01422 Eigenvalues --- 0.01445 0.01601 0.01773 0.01786 0.01832 Eigenvalues --- 0.02322 0.02399 0.02529 0.02549 0.02891 Eigenvalues --- 0.03015 0.03192 0.03607 0.04282 0.04331 Eigenvalues --- 0.04412 0.04436 0.04584 0.04717 0.04760 Eigenvalues --- 0.04852 0.04852 0.04935 0.04958 0.05202 Eigenvalues --- 0.05271 0.05457 0.05685 0.05729 0.05944 Eigenvalues --- 0.05972 0.06081 0.06385 0.06424 0.06658 Eigenvalues --- 0.06663 0.06710 0.06916 0.06928 0.07040 Eigenvalues --- 0.07100 0.07278 0.07583 0.07945 0.08016 Eigenvalues --- 0.09207 0.09295 0.09583 0.09952 0.10001 Eigenvalues --- 0.10050 0.10611 0.10719 0.10735 0.10854 Eigenvalues --- 0.11138 0.12050 0.12756 0.13657 0.14488 Eigenvalues --- 0.15301 0.15390 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 0.16743 Eigenvalues --- 0.16778 0.17095 0.17784 0.18440 0.19261 Eigenvalues --- 0.19441 0.19627 0.19657 0.19980 0.20184 Eigenvalues --- 0.20388 0.20436 0.23530 0.24949 0.24980 Eigenvalues --- 0.24985 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25695 0.26345 0.26474 0.27481 Eigenvalues --- 0.27742 0.28082 0.28270 0.28391 0.28456 Eigenvalues --- 0.28495 0.28817 0.31330 0.31332 0.33393 Eigenvalues --- 0.33966 0.33976 0.34135 0.34188 0.34191 Eigenvalues --- 0.34203 0.34228 0.34244 0.34350 0.34448 Eigenvalues --- 0.34589 0.34606 0.34627 0.34658 0.34664 Eigenvalues --- 0.34735 0.34761 0.34857 0.34867 0.35043 Eigenvalues --- 0.35175 0.35495 0.38104 0.38516 0.38966 Eigenvalues --- 0.39396 0.39447 0.39598 0.39793 0.40053 Eigenvalues --- 0.40074 0.40412 0.40736 0.41008 0.41243 Eigenvalues --- 0.41279 0.41822 0.41916 0.44502 0.46817 Eigenvalues --- 0.47421 0.48771 0.51765 0.51822 0.51990 Eigenvalues --- 0.52244 0.52792 0.53340 0.53733 0.54127 Eigenvalues --- 0.55772 0.57945 0.58301 0.97423 0.98158 Eigenvalues --- 1.00436 RFO step: Lambda=-5.29518250D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067606 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.75D-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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58807 -0.00001 0.00000 -0.00001 -0.00001 2.58805 R3 2.85384 0.00000 0.00000 0.00000 0.00000 2.85384 R4 2.89328 0.00000 0.00000 0.00000 0.00000 2.89328 R5 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 R6 2.72450 -0.00001 0.00000 -0.00003 -0.00003 2.72446 R7 2.63221 -0.00001 0.00000 -0.00001 -0.00001 2.63220 R8 2.91333 0.00000 0.00000 0.00001 0.00001 2.91334 R9 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R10 2.69150 0.00001 0.00000 0.00002 0.00002 2.69152 R11 2.84076 0.00000 0.00000 0.00000 0.00000 2.84076 R12 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R13 2.70207 0.00000 0.00000 0.00001 0.00001 2.70208 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70997 -0.00002 0.00000 -0.00005 -0.00005 2.70992 R16 1.83848 0.00000 0.00000 0.00000 0.00000 1.83848 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54452 0.00000 0.00000 -0.00001 -0.00001 2.54452 R19 2.28465 0.00000 0.00000 0.00000 0.00000 2.28465 R20 2.72103 -0.00001 0.00000 -0.00002 -0.00002 2.72102 R21 2.05891 0.00000 0.00000 0.00000 0.00000 2.05890 R22 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R23 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R24 2.89311 0.00001 0.00000 0.00003 0.00003 2.89314 R25 2.08366 0.00000 0.00000 -0.00001 -0.00001 2.08366 R26 2.70498 0.00001 0.00000 0.00002 0.00002 2.70500 R27 2.91291 -0.00001 0.00000 -0.00002 -0.00002 2.91289 R28 2.90150 0.00000 0.00000 -0.00002 -0.00002 2.90148 R29 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 R30 2.67788 0.00000 0.00000 -0.00001 -0.00001 2.67787 R31 2.70565 0.00000 0.00000 0.00001 0.00001 2.70566 R32 2.93619 0.00001 0.00000 0.00003 0.00003 2.93622 R33 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R34 2.69030 -0.00003 0.00000 -0.00006 -0.00006 2.69024 R35 2.93401 -0.00002 0.00000 -0.00005 -0.00005 2.93396 R36 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R37 2.65859 0.00001 0.00000 0.00002 0.00002 2.65861 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71453 0.00000 0.00000 0.00001 0.00001 2.71454 R40 1.84770 -0.00001 0.00000 -0.00001 -0.00001 1.84769 R41 1.84825 0.00000 0.00000 0.00001 0.00001 1.84826 R42 2.52311 0.00000 0.00000 0.00001 0.00001 2.52311 R43 2.29689 0.00000 0.00000 0.00000 0.00000 2.29689 R44 2.72382 -0.00001 0.00000 -0.00002 -0.00002 2.72380 R45 2.06743 0.00000 0.00000 0.00000 0.00000 2.06742 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06107 R48 2.90810 0.00000 0.00000 0.00001 0.00001 2.90811 R49 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R50 2.68585 -0.00001 0.00000 -0.00003 -0.00003 2.68583 R51 2.90386 0.00001 0.00000 0.00004 0.00004 2.90390 R52 2.92772 -0.00001 0.00000 -0.00005 -0.00005 2.92767 R53 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R54 2.70693 0.00000 0.00000 0.00001 0.00001 2.70695 R55 2.62561 -0.00001 0.00000 -0.00002 -0.00002 2.62559 R56 2.90471 0.00000 0.00000 -0.00001 -0.00001 2.90470 R57 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R58 2.71835 -0.00001 0.00000 -0.00002 -0.00002 2.71833 R59 2.96960 0.00000 0.00000 -0.00003 -0.00003 2.96958 R60 2.06990 0.00000 0.00000 -0.00001 -0.00001 2.06989 R61 2.69898 0.00000 0.00000 0.00001 0.00001 2.69899 R62 2.05392 0.00000 0.00000 0.00001 0.00001 2.05392 R63 1.84366 0.00000 0.00000 0.00000 0.00000 1.84366 R64 1.82976 0.00000 0.00000 0.00000 0.00000 1.82976 R65 1.84608 -0.00001 0.00000 -0.00002 -0.00002 1.84607 R66 2.52605 0.00000 0.00000 0.00001 0.00001 2.52606 R67 2.29386 0.00000 0.00000 0.00000 0.00000 2.29385 R68 2.72312 0.00000 0.00000 0.00001 0.00001 2.72313 R69 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R70 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R71 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 A1 2.16954 0.00000 0.00000 0.00000 0.00000 2.16954 A2 2.11577 0.00000 0.00000 0.00001 0.00001 2.11578 A3 1.99676 0.00000 0.00000 -0.00001 -0.00001 1.99676 A4 1.95846 0.00000 0.00000 0.00002 0.00002 1.95848 A5 1.90914 0.00000 0.00000 0.00000 0.00000 1.90913 A6 1.87205 0.00000 0.00000 -0.00003 -0.00003 1.87201 A7 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A8 1.94058 0.00000 0.00000 0.00003 0.00003 1.94062 A9 1.91411 0.00000 0.00000 -0.00002 -0.00002 1.91410 A10 1.90966 0.00000 0.00000 0.00001 0.00001 1.90967 A11 1.90818 0.00000 0.00000 0.00002 0.00002 1.90820 A12 1.92345 0.00000 0.00000 -0.00002 -0.00002 1.92343 A13 1.90732 0.00000 0.00000 0.00001 0.00001 1.90732 A14 1.95605 0.00000 0.00000 0.00001 0.00001 1.95606 A15 1.85815 0.00000 0.00000 -0.00002 -0.00002 1.85813 A16 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A17 1.87066 0.00000 0.00000 0.00000 0.00000 1.87066 A18 1.94828 0.00000 0.00000 0.00000 0.00000 1.94828 A19 1.92309 0.00000 0.00000 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0.00000 0.00001 0.00001 1.94141 A58 1.83369 0.00000 0.00000 0.00000 0.00000 1.83368 A59 1.96624 0.00001 0.00000 0.00003 0.00003 1.96627 A60 1.89635 0.00000 0.00000 0.00003 0.00003 1.89638 A61 1.94496 -0.00001 0.00000 -0.00007 -0.00007 1.94488 A62 1.87532 0.00000 0.00000 0.00001 0.00001 1.87533 A63 1.90719 0.00001 0.00000 0.00003 0.00003 1.90722 A64 1.85096 -0.00001 0.00000 -0.00005 -0.00005 1.85091 A65 1.92834 0.00000 0.00000 -0.00003 -0.00003 1.92831 A66 1.91554 0.00000 0.00000 0.00005 0.00005 1.91558 A67 1.93085 0.00000 0.00000 0.00002 0.00002 1.93087 A68 1.92928 0.00000 0.00000 -0.00002 -0.00002 1.92926 A69 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 A70 2.10930 -0.00001 0.00000 -0.00004 -0.00004 2.10925 A71 1.85167 0.00000 0.00000 0.00003 0.00003 1.85169 A72 1.88365 -0.00001 0.00000 -0.00004 -0.00004 1.88361 A73 2.10089 0.00000 0.00000 0.00000 0.00000 2.10089 A74 2.10877 -0.00001 0.00000 -0.00003 -0.00003 2.10874 A75 2.07234 0.00001 0.00000 0.00003 0.00003 2.07237 A76 2.17284 0.00000 0.00000 0.00001 0.00001 2.17286 A77 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A78 1.82723 0.00000 0.00000 0.00002 0.00002 1.82725 A79 1.92951 0.00000 0.00000 0.00003 0.00003 1.92954 A80 1.90627 0.00000 0.00000 -0.00001 -0.00001 1.90626 A81 1.93025 0.00000 0.00000 -0.00002 -0.00002 1.93022 A82 1.92476 0.00000 0.00000 -0.00001 -0.00001 1.92475 A83 1.88888 0.00000 0.00000 -0.00002 -0.00002 1.88886 A84 1.90512 0.00000 0.00000 0.00004 0.00004 1.90516 A85 1.92511 0.00000 0.00000 0.00000 0.00000 1.92510 A86 1.92958 0.00000 0.00000 -0.00002 -0.00002 1.92956 A87 1.81252 0.00000 0.00000 -0.00004 -0.00004 1.81248 A88 1.99854 0.00000 0.00000 0.00003 0.00003 1.99857 A89 1.92297 0.00000 0.00000 -0.00002 -0.00002 1.92295 A90 1.94455 0.00000 0.00000 0.00000 0.00000 1.94455 A91 1.93341 0.00000 0.00000 -0.00002 -0.00002 1.93339 A92 1.81457 0.00000 0.00000 0.00005 0.00005 1.81462 A93 1.87518 0.00000 0.00000 0.00003 0.00003 1.87521 A94 1.96815 0.00000 0.00000 -0.00003 -0.00003 1.96812 A95 1.96684 0.00000 0.00000 -0.00001 -0.00001 1.96683 A96 1.88641 0.00000 0.00000 -0.00004 -0.00004 1.88637 A97 1.87387 0.00000 0.00000 -0.00003 -0.00003 1.87385 A98 1.89670 0.00000 0.00000 0.00003 0.00003 1.89674 A99 1.91442 0.00000 0.00000 0.00005 0.00005 1.91446 A100 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A101 1.96579 0.00000 0.00000 -0.00003 -0.00003 1.96576 A102 1.87953 0.00000 0.00000 0.00002 0.00002 1.87956 A103 1.90372 0.00000 0.00000 -0.00001 -0.00001 1.90371 A104 1.90101 0.00000 0.00000 0.00001 0.00001 1.90103 A105 1.94034 0.00000 0.00000 0.00001 0.00001 1.94035 A106 1.87001 0.00000 0.00000 -0.00001 -0.00001 1.86999 A107 1.85967 0.00000 0.00000 0.00001 0.00001 1.85968 A108 1.92824 0.00000 0.00000 -0.00001 -0.00001 1.92823 A109 1.91293 0.00000 0.00000 -0.00001 -0.00001 1.91292 A110 1.90642 0.00000 0.00000 0.00001 0.00001 1.90644 A111 1.92021 0.00000 0.00000 0.00001 0.00001 1.92023 A112 1.93493 0.00000 0.00000 -0.00002 -0.00002 1.93491 A113 1.99409 0.00000 0.00000 0.00000 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0.00000 0.00013 0.00013 0.89096 D154 2.98719 0.00000 0.00000 0.00015 0.00015 2.98734 D155 -1.27221 0.00000 0.00000 0.00015 0.00015 -1.27207 D156 2.98114 0.00000 0.00000 0.00010 0.00010 2.98123 D157 -1.20569 0.00000 0.00000 0.00011 0.00011 -1.20558 D158 0.81809 0.00000 0.00000 0.00011 0.00011 0.81820 D159 -1.19573 0.00000 0.00000 0.00014 0.00014 -1.19559 D160 0.90062 0.00000 0.00000 0.00016 0.00016 0.90078 D161 2.92441 0.00000 0.00000 0.00016 0.00016 2.92457 D162 2.52398 0.00000 0.00000 -0.00017 -0.00017 2.52381 D163 -1.61656 0.00000 0.00000 -0.00018 -0.00018 -1.61674 D164 0.47223 0.00000 0.00000 -0.00011 -0.00011 0.47212 D165 -2.24809 0.00000 0.00000 -0.00021 -0.00021 -2.24830 D166 -0.20791 0.00000 0.00000 -0.00019 -0.00019 -0.20810 D167 1.91087 0.00000 0.00000 -0.00018 -0.00018 1.91069 D168 1.95117 0.00000 0.00000 -0.00023 -0.00023 1.95094 D169 -2.29184 0.00000 0.00000 -0.00021 -0.00021 -2.29205 D170 -0.17306 0.00000 0.00000 -0.00020 -0.00020 -0.17326 D171 -0.10544 0.00000 0.00000 -0.00023 -0.00023 -0.10567 D172 1.93474 0.00000 0.00000 -0.00021 -0.00021 1.93453 D173 -2.22967 0.00000 0.00000 -0.00020 -0.00020 -2.22987 D174 1.86983 0.00000 0.00000 0.00001 0.00001 1.86984 D175 -0.30817 0.00000 0.00000 0.00004 0.00004 -0.30813 D176 -2.38347 0.00000 0.00000 0.00003 0.00003 -2.38345 D177 -0.17134 0.00000 0.00000 0.00015 0.00015 -0.17119 D178 2.97761 0.00000 0.00000 -0.00026 -0.00026 2.97735 D179 1.35512 0.00000 0.00000 -0.00003 -0.00003 1.35508 D180 -2.85659 0.00000 0.00000 -0.00003 -0.00003 -2.85662 D181 -0.78421 0.00000 0.00000 -0.00005 -0.00005 -0.78426 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003752 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-2.647597D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 17:14:47 2014, MaxMem= 1048576000 cpu: 1.4 (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 -5.398693 -0.470903 0.151857 2 6 0 -3.134645 -0.164408 0.795609 3 6 0 -3.420083 -1.058508 2.005255 4 6 0 -4.821517 -0.736551 2.561199 5 6 0 -5.800681 -0.609661 1.427645 6 1 0 -2.673066 -0.869309 2.778888 7 1 0 -5.107880 -1.565976 3.216980 8 1 0 -6.865118 -0.631889 1.632362 9 1 0 -3.229629 0.902086 1.036364 10 8 0 -4.088610 -0.450678 -0.246777 11 8 0 -1.849772 -0.467793 0.351502 12 8 0 -3.289386 -2.430223 1.644808 13 1 0 -3.983757 -2.639810 0.996412 14 8 0 -4.802475 0.421106 3.400255 15 1 0 -4.909675 1.201065 2.833316 16 6 0 -6.396361 -0.391093 -0.979053 17 8 0 -6.176848 0.484736 -1.977953 18 8 0 -7.373103 -1.103391 -0.994731 19 6 0 -5.292275 1.611054 -1.828792 20 1 0 -4.273562 1.354520 -2.117719 21 1 0 -5.690221 2.378289 -2.495137 22 1 0 -5.290023 1.988887 -0.802985 23 6 0 -0.401951 0.819674 -1.096286 24 6 0 1.047094 -0.786100 0.004988 25 6 0 0.676877 -1.688036 -1.181140 26 6 0 -0.847953 -1.633719 -1.474699 27 6 0 -1.461075 -0.282952 -1.016411 28 1 0 -0.021403 0.847743 -2.130779 29 1 0 0.910572 -2.724223 -0.905664 30 1 0 -0.930662 -1.704168 -2.564413 31 1 0 -2.325269 -0.029360 -1.626856 32 1 0 0.554591 -1.161538 0.909180 33 8 0 0.679792 0.568109 -0.193223 34 8 0 2.437749 -0.841238 0.341176 35 8 0 1.374020 -1.300896 -2.360459 36 1 0 2.239919 -1.753579 -2.324395 37 8 0 -1.544556 -2.726571 -0.927234 38 1 0 -1.828233 -2.480780 -0.024068 39 6 0 -1.014084 2.194946 -0.764704 40 8 0 -0.231680 3.269521 -0.638917 41 8 0 -2.217644 2.333721 -0.667101 42 6 0 1.198326 3.263737 -0.819485 43 1 0 1.489997 2.637244 -1.667627 44 1 0 1.454285 4.302407 -1.035277 45 1 0 1.698019 2.932718 0.091719 46 6 0 4.349857 0.501502 0.822931 47 6 0 6.210041 -0.867593 0.182750 48 6 0 5.710368 -0.539591 -1.246564 49 6 0 4.190537 -0.712665 -1.397675 50 6 0 3.382012 0.043594 -0.282434 51 1 0 4.929125 1.348799 0.441466 52 1 0 6.211849 -1.217406 -1.945951 53 1 0 3.905592 -0.311951 -2.376447 54 1 0 2.858947 0.901072 -0.697720 55 1 0 6.376933 -1.941598 0.286123 56 8 0 5.209792 -0.576834 1.166053 57 8 0 7.418201 -0.231695 0.440490 58 1 0 7.399444 0.605664 -0.059829 59 8 0 6.073014 0.824152 -1.525701 60 1 0 6.304298 0.901704 -2.462734 61 8 0 3.878021 -2.106275 -1.406126 62 1 0 3.461190 -2.284404 -0.540764 63 6 0 3.567054 1.093685 2.005269 64 8 0 3.400762 0.467767 3.174638 65 8 0 3.085291 2.197188 1.851548 66 6 0 3.743324 -0.906916 3.438144 67 1 0 4.818549 -1.015535 3.583625 68 1 0 3.210188 -1.147415 4.359850 69 1 0 3.408000 -1.555026 2.628961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958516 0.0471036 0.0461760 Leave Link 202 at Tue Feb 4 17:14:47 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 5220.6357075567 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 17:14:47 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:14:48 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 17:14:49 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_Geom2-160211/Gau-114977.chk" B after Tr= 0.000036 -0.000032 0.000145 Rot= 1.000000 -0.000017 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 17:14:50 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= -2172.16134883088 DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16134883088 IErMin= 1 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.365 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.80D-04 OVMax= 1.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 E= -2172.16135033027 Delta-E= -0.000001499397 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16135033027 IErMin= 2 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-01 0.104D+01 Coeff: -0.399D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=6.85D-05 DE=-1.50D-06 OVMax= 7.96D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.05D+00 E= -2172.16135030400 Delta-E= 0.000000026275 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16135033027 IErMin= 2 ErrMin= 4.38D-06 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.694D+00 0.356D+00 Coeff: -0.496D-01 0.694D+00 0.356D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=5.44D-05 DE= 2.63D-08 OVMax= 6.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.07D+00 3.89D-01 E= -2172.16135035609 Delta-E= -0.000000052089 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16135035609 IErMin= 4 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.234D+00 0.178D+00 0.608D+00 Coeff: -0.189D-01 0.234D+00 0.178D+00 0.608D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=6.90D-06 DE=-5.21D-08 OVMax= 9.91D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.08D+00 4.18D-01 6.80D-01 E= -2172.16135035712 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16135035712 IErMin= 5 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.615D-01 0.656D-01 0.360D+00 0.519D+00 Coeff: -0.560D-02 0.615D-01 0.656D-01 0.360D+00 0.519D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=1.87D-06 DE=-1.04D-09 OVMax= 1.89D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.08D+00 4.30D-01 7.63D-01 6.50D-01 E= -2172.16135035744 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16135035744 IErMin= 6 ErrMin= 6.88D-08 ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.424D-02 0.124D-01 0.111D+00 0.241D+00 0.631D+00 Coeff: -0.699D-03 0.424D-02 0.124D-01 0.111D+00 0.241D+00 0.631D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=5.66D-07 DE=-3.18D-10 OVMax= 6.26D-07 SCF Done: E(RB3LYP) = -2172.16135036 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0087 KE= 2.153507185298D+03 PE=-1.552812846938D+04 EE= 5.981824226169D+03 Leave Link 502 at Tue Feb 4 17:16:07 2014, MaxMem= 1048576000 cpu: 616.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 17:16:07 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 17:16:08 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 17:16:46 2014, MaxMem= 1048576000 cpu: 306.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38230029D+00 3.82109328D-01-1.28407570D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006164 -0.000005450 -0.000004499 2 6 -0.000004160 -0.000003452 0.000001705 3 6 -0.000000504 0.000004109 0.000004262 4 6 0.000000353 -0.000002757 -0.000000966 5 6 -0.000000456 -0.000001132 0.000000514 6 1 -0.000000417 -0.000001513 0.000000223 7 1 -0.000000390 -0.000002478 -0.000000430 8 1 0.000000218 -0.000001231 0.000000704 9 1 0.000002104 -0.000004768 0.000001674 10 8 -0.000001968 -0.000001833 0.000005723 11 8 0.000005246 0.000014179 -0.000000581 12 8 -0.000000209 -0.000002998 0.000000112 13 1 0.000000858 -0.000002004 -0.000001042 14 8 0.000002574 -0.000000456 0.000000886 15 1 -0.000000511 -0.000001595 0.000000916 16 6 -0.000011750 0.000012180 0.000016055 17 8 0.000000241 0.000006498 0.000000769 18 8 0.000007254 -0.000006460 -0.000007985 19 6 -0.000002342 -0.000004890 -0.000002492 20 1 0.000000277 0.000000272 0.000001207 21 1 -0.000000362 -0.000000384 0.000000688 22 1 -0.000000308 0.000001392 0.000000454 23 6 -0.000002340 -0.000000401 -0.000003006 24 6 -0.000008165 -0.000000346 -0.000002487 25 6 0.000010264 0.000006069 -0.000017809 26 6 0.000001519 -0.000001732 -0.000005328 27 6 -0.000003632 -0.000002290 0.000012360 28 1 0.000001319 -0.000002787 0.000002485 29 1 -0.000001272 -0.000002023 -0.000000392 30 1 0.000001802 -0.000001913 -0.000000413 31 1 0.000001271 0.000001594 -0.000002084 32 1 -0.000000422 0.000001415 0.000000702 33 8 0.000002763 0.000016810 -0.000003289 34 8 0.000003608 0.000003061 0.000004615 35 8 -0.000027154 0.000002874 0.000005423 36 1 0.000001166 -0.000003818 -0.000001498 37 8 0.000005721 -0.000005383 -0.000008347 38 1 -0.000003433 -0.000004208 0.000000377 39 6 -0.000014411 -0.000019996 -0.000006307 40 8 0.000019308 0.000015610 0.000003986 41 8 0.000010077 0.000014501 0.000001398 42 6 -0.000015598 -0.000010476 0.000004346 43 1 0.000001744 -0.000004193 0.000000070 44 1 0.000001235 -0.000002170 0.000003832 45 1 0.000001321 -0.000005881 0.000015896 46 6 0.000017349 -0.000004132 0.000005692 47 6 0.000004523 0.000003301 0.000000048 48 6 -0.000000999 0.000000918 -0.000000510 49 6 0.000006711 0.000017657 0.000000834 50 6 0.000000239 -0.000002405 -0.000003160 51 1 -0.000001074 0.000001942 -0.000001038 52 1 0.000000528 0.000001794 -0.000002224 53 1 -0.000002472 -0.000001875 0.000000455 54 1 0.000000858 0.000002249 0.000002679 55 1 -0.000000516 0.000000994 0.000000093 56 8 -0.000004871 -0.000000810 0.000005007 57 8 -0.000000068 -0.000003287 0.000003169 58 1 -0.000001410 -0.000001846 -0.000000677 59 8 -0.000006696 0.000002006 -0.000008950 60 1 0.000001669 0.000001898 0.000000111 61 8 0.000015145 -0.000005938 0.000004298 62 1 0.000000200 0.000000791 -0.000001571 63 6 -0.000045460 -0.000005796 -0.000020503 64 8 0.000008106 -0.000001730 0.000009736 65 8 0.000011633 0.000004671 -0.000006128 66 6 0.000004873 0.000005044 -0.000004991 67 1 0.000002509 -0.000001848 -0.000001445 68 1 0.000001224 -0.000001718 -0.000001117 69 1 -0.000000604 -0.000001427 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045460 RMS 0.000006931 Leave Link 716 at Tue Feb 4 17:16:46 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 0.000068262 RMS 0.000012016 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 = .12016D-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= 6.93D-08 DEPred=-2.65D-08 R=-2.62D+00 Trust test=-2.62D+00 RLast= 2.55D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00241 0.00282 0.00311 0.00379 0.00462 Eigenvalues --- 0.00545 0.00630 0.00761 0.00794 0.00841 Eigenvalues --- 0.00992 0.01049 0.01076 0.01149 0.01155 Eigenvalues --- 0.01175 0.01208 0.01236 0.01259 0.01289 Eigenvalues --- 0.01318 0.01363 0.01376 0.01421 0.01443 Eigenvalues --- 0.01600 0.01769 0.01773 0.01826 0.02164 Eigenvalues --- 0.02230 0.02323 0.02527 0.02822 0.03002 Eigenvalues --- 0.03137 0.03568 0.04048 0.04264 0.04331 Eigenvalues --- 0.04409 0.04467 0.04554 0.04723 0.04753 Eigenvalues --- 0.04842 0.04874 0.04932 0.04950 0.05218 Eigenvalues --- 0.05267 0.05629 0.05685 0.05813 0.05872 Eigenvalues --- 0.05997 0.06082 0.06423 0.06440 0.06643 Eigenvalues --- 0.06675 0.06714 0.06927 0.06947 0.07085 Eigenvalues --- 0.07219 0.07545 0.07587 0.08016 0.08197 Eigenvalues --- 0.09207 0.09255 0.09667 0.09943 0.10010 Eigenvalues --- 0.10049 0.10600 0.10722 0.10730 0.10862 Eigenvalues --- 0.11142 0.12050 0.12724 0.13682 0.14488 Eigenvalues --- 0.15118 0.15450 0.15960 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 0.16241 0.16749 Eigenvalues --- 0.16839 0.17089 0.17904 0.18486 0.19244 Eigenvalues --- 0.19426 0.19604 0.19638 0.20148 0.20346 Eigenvalues --- 0.20401 0.21741 0.23530 0.23673 0.24949 Eigenvalues --- 0.24981 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25617 0.26190 0.26470 0.27370 0.27651 Eigenvalues --- 0.27759 0.28189 0.28270 0.28411 0.28488 Eigenvalues --- 0.28700 0.31327 0.31329 0.33382 0.33909 Eigenvalues --- 0.33975 0.34089 0.34171 0.34188 0.34193 Eigenvalues --- 0.34220 0.34240 0.34304 0.34439 0.34482 Eigenvalues --- 0.34576 0.34606 0.34625 0.34656 0.34667 Eigenvalues --- 0.34742 0.34856 0.34863 0.35042 0.35166 Eigenvalues --- 0.35494 0.36749 0.37528 0.38465 0.38879 Eigenvalues --- 0.39403 0.39495 0.39647 0.39844 0.39968 Eigenvalues --- 0.40193 0.40601 0.40983 0.41097 0.41246 Eigenvalues --- 0.41451 0.41826 0.44402 0.45659 0.47283 Eigenvalues --- 0.47366 0.48760 0.51750 0.51870 0.51949 Eigenvalues --- 0.52248 0.52791 0.53340 0.53733 0.54123 Eigenvalues --- 0.55828 0.57931 0.58282 0.97452 0.98152 Eigenvalues --- 1.00433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.62828307D-08. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -6.93D-08 SmlDif= 1.00D-05 RMS Error= 0.2461630211D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.21615 0.78385 Iteration 1 RMS(Cart)= 0.00093070 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.90D-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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58805 0.00000 0.00001 -0.00003 -0.00002 2.58803 R3 2.85384 0.00000 0.00000 0.00001 0.00001 2.85385 R4 2.89328 0.00000 0.00000 0.00000 0.00000 2.89328 R5 2.07388 0.00000 0.00000 0.00001 0.00001 2.07388 R6 2.72446 0.00000 0.00003 -0.00007 -0.00005 2.72442 R7 2.63220 0.00001 0.00001 -0.00002 -0.00001 2.63219 R8 2.91334 0.00000 -0.00001 0.00002 0.00001 2.91335 R9 2.06347 0.00000 0.00001 -0.00002 -0.00001 2.06346 R10 2.69152 0.00000 -0.00001 0.00004 0.00003 2.69155 R11 2.84076 0.00000 0.00000 -0.00001 0.00000 2.84076 R12 2.07009 0.00000 0.00000 -0.00001 0.00000 2.07008 R13 2.70208 0.00000 -0.00001 0.00002 0.00001 2.70209 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70992 0.00001 0.00004 -0.00010 -0.00007 2.70985 R16 1.83848 0.00000 0.00000 -0.00001 -0.00001 1.83847 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54452 0.00000 0.00001 -0.00001 -0.00001 2.54451 R19 2.28465 0.00000 0.00000 0.00000 0.00000 2.28464 R20 2.72102 -0.00001 0.00001 -0.00004 -0.00003 2.72099 R21 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05890 R22 2.06234 0.00000 0.00000 -0.00001 -0.00001 2.06233 R23 2.06581 0.00000 0.00000 0.00001 0.00001 2.06582 R24 2.89314 0.00001 -0.00002 0.00006 0.00004 2.89318 R25 2.08366 0.00000 0.00001 -0.00002 -0.00001 2.08365 R26 2.70500 -0.00003 -0.00001 0.00002 0.00001 2.70501 R27 2.91289 -0.00001 0.00002 -0.00006 -0.00004 2.91285 R28 2.90148 0.00002 0.00002 -0.00003 -0.00002 2.90147 R29 2.07102 0.00000 0.00001 -0.00002 -0.00001 2.07101 R30 2.67787 -0.00002 0.00001 -0.00004 -0.00003 2.67784 R31 2.70566 0.00001 -0.00001 0.00003 0.00002 2.70569 R32 2.93622 0.00000 -0.00003 0.00008 0.00006 2.93628 R33 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R34 2.69024 -0.00002 0.00005 -0.00015 -0.00010 2.69014 R35 2.93396 0.00002 0.00004 -0.00010 -0.00006 2.93390 R36 2.06947 0.00000 0.00001 -0.00002 -0.00001 2.06946 R37 2.65861 0.00000 -0.00002 0.00005 0.00004 2.65865 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71454 0.00001 -0.00001 0.00002 0.00002 2.71456 R40 1.84769 0.00000 0.00001 -0.00002 -0.00001 1.84767 R41 1.84826 0.00000 0.00000 0.00001 0.00001 1.84827 R42 2.52311 0.00000 -0.00001 0.00002 0.00001 2.52312 R43 2.29689 -0.00001 0.00000 -0.00001 0.00000 2.29688 R44 2.72380 -0.00001 0.00001 -0.00005 -0.00003 2.72377 R45 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 0.00001 0.00000 0.00000 0.00000 2.06107 R48 2.90811 -0.00002 -0.00001 0.00001 0.00000 2.90812 R49 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D146 -0.62636 0.00000 -0.00004 0.00010 0.00005 -0.62631 D147 -0.53894 0.00000 0.00000 0.00002 0.00002 -0.53893 D148 -2.60966 0.00000 0.00000 0.00002 0.00002 -2.60964 D149 1.64784 0.00001 0.00004 -0.00008 -0.00005 1.64779 D150 0.55910 0.00000 0.00004 -0.00013 -0.00008 0.55901 D151 2.66028 0.00000 0.00006 -0.00018 -0.00012 2.66016 D152 -1.63374 0.00000 0.00001 -0.00005 -0.00004 -1.63377 D153 0.89096 0.00000 -0.00010 0.00035 0.00025 0.89121 D154 2.98734 0.00000 -0.00012 0.00041 0.00029 2.98763 D155 -1.27207 0.00000 -0.00011 0.00041 0.00029 -1.27177 D156 2.98123 0.00000 -0.00008 0.00026 0.00018 2.98141 D157 -1.20558 0.00000 -0.00009 0.00031 0.00023 -1.20535 D158 0.81820 0.00000 -0.00009 0.00031 0.00023 0.81843 D159 -1.19559 0.00000 -0.00011 0.00036 0.00024 -1.19535 D160 0.90078 0.00000 -0.00013 0.00041 0.00029 0.90107 D161 2.92457 -0.00001 -0.00012 0.00041 0.00029 2.92486 D162 2.52381 0.00000 0.00014 -0.00041 -0.00027 2.52354 D163 -1.61674 0.00000 0.00014 -0.00042 -0.00028 -1.61702 D164 0.47212 0.00000 0.00008 -0.00026 -0.00018 0.47194 D165 -2.24830 0.00000 0.00016 -0.00054 -0.00038 -2.24868 D166 -0.20810 0.00000 0.00015 -0.00047 -0.00032 -0.20842 D167 1.91069 -0.00001 0.00014 -0.00049 -0.00036 1.91033 D168 1.95094 0.00000 0.00018 -0.00062 -0.00044 1.95050 D169 -2.29205 0.00000 0.00017 -0.00055 -0.00038 -2.29243 D170 -0.17326 -0.00001 0.00016 -0.00057 -0.00041 -0.17367 D171 -0.10567 -0.00001 0.00018 -0.00065 -0.00046 -0.10614 D172 1.93453 -0.00001 0.00017 -0.00057 -0.00041 1.93412 D173 -2.22987 -0.00002 0.00016 -0.00060 -0.00044 -2.23031 D174 1.86984 0.00000 0.00000 0.00000 -0.00001 1.86984 D175 -0.30813 0.00000 -0.00003 0.00012 0.00008 -0.30805 D176 -2.38345 0.00000 -0.00002 0.00005 0.00003 -2.38341 D177 -0.17119 0.00000 -0.00012 0.00022 0.00010 -0.17109 D178 2.97735 0.00001 0.00020 -0.00039 -0.00019 2.97716 D179 1.35508 0.00000 0.00003 -0.00010 -0.00007 1.35501 D180 -2.85662 0.00000 0.00002 -0.00008 -0.00006 -2.85668 D181 -0.78426 0.00000 0.00004 -0.00013 -0.00009 -0.78435 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006902 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.145268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 17:16:46 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 -5.398822 -0.470826 0.151522 2 6 0 -3.134872 -0.164326 0.795492 3 6 0 -3.420358 -1.058552 2.005035 4 6 0 -4.821873 -0.736758 2.560886 5 6 0 -5.800930 -0.609726 1.427258 6 1 0 -2.673426 -0.869409 2.778752 7 1 0 -5.108255 -1.566305 3.216500 8 1 0 -6.865384 -0.631938 1.631880 9 1 0 -3.229924 0.902151 1.036311 10 8 0 -4.088712 -0.450559 -0.246982 11 8 0 -1.849966 -0.467678 0.351480 12 8 0 -3.289498 -2.430229 1.644446 13 1 0 -3.983855 -2.639834 0.996043 14 8 0 -4.802973 0.420767 3.400142 15 1 0 -4.910307 1.200800 2.833330 16 6 0 -6.396379 -0.390856 -0.979479 17 8 0 -6.176836 0.485258 -1.978115 18 8 0 -7.373147 -1.103112 -0.995343 19 6 0 -5.291960 1.611296 -1.828771 20 1 0 -4.273315 1.354551 -2.117739 21 1 0 -5.689713 2.378765 -2.494957 22 1 0 -5.289573 1.988947 -0.802894 23 6 0 -0.401921 0.819625 -1.096256 24 6 0 1.047043 -0.786357 0.004840 25 6 0 0.676617 -1.688186 -1.181292 26 6 0 -0.848294 -1.633753 -1.474561 27 6 0 -1.461198 -0.282886 -1.016382 28 1 0 -0.021448 0.847785 -2.130769 29 1 0 0.910314 -2.724390 -0.905882 30 1 0 -0.931210 -1.704416 -2.564239 31 1 0 -2.325359 -0.029233 -1.626852 32 1 0 0.554587 -1.161758 0.909065 33 8 0 0.679872 0.567883 -0.193297 34 8 0 2.437727 -0.841585 0.340943 35 8 0 1.373514 -1.300973 -2.360668 36 1 0 2.239452 -1.753581 -2.324800 37 8 0 -1.544980 -2.726397 -0.926735 38 1 0 -1.828471 -2.480320 -0.023582 39 6 0 -1.013840 2.194905 -0.764412 40 8 0 -0.231106 3.269104 -0.637411 41 8 0 -2.217416 2.333995 -0.667480 42 6 0 1.199017 3.262813 -0.816892 43 1 0 1.491054 2.636884 -1.665323 44 1 0 1.455653 4.301537 -1.031624 45 1 0 1.697886 2.930794 0.094400 46 6 0 4.349670 0.501631 0.822217 47 6 0 6.210287 -0.867038 0.182477 48 6 0 5.710408 -0.539803 -1.246908 49 6 0 4.190652 -0.713592 -1.397826 50 6 0 3.381963 0.043060 -0.282997 51 1 0 4.928650 1.348983 0.440440 52 1 0 6.212176 -1.217705 -1.946011 53 1 0 3.905443 -0.313670 -2.376837 54 1 0 2.858821 0.900292 -0.698705 55 1 0 6.377617 -1.940939 0.286220 56 8 0 5.209998 -0.576234 1.165743 57 8 0 7.418180 -0.230521 0.439874 58 1 0 7.399105 0.606605 -0.060817 59 8 0 6.072535 0.823953 -1.526585 60 1 0 6.303967 0.901139 -2.463613 61 8 0 3.878755 -2.107354 -1.405312 62 1 0 3.462053 -2.285112 -0.539826 63 6 0 3.566633 1.094103 2.004295 64 8 0 3.400619 0.468785 3.174031 65 8 0 3.084139 2.197184 1.849849 66 6 0 3.743860 -0.905570 3.438402 67 1 0 4.819130 -1.013599 3.583930 68 1 0 3.210851 -1.145734 4.360266 69 1 0 3.408809 -1.554347 2.629641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958799 0.0471028 0.0461768 Leave Link 202 at Tue Feb 4 17:16:46 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 5220.7274364113 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 17:16:46 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:16:48 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 17:16:48 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_Geom2-160211/Gau-114977.chk" B after Tr= -0.000098 0.000058 -0.000220 Rot= 1.000000 0.000010 -0.000002 -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 17:16:49 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= -2172.16134666153 DIIS: error= 3.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16134666153 IErMin= 1 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.365 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.86D-04 OVMax= 3.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 E= -2172.16135018661 Delta-E= -0.000003525079 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16135018661 IErMin= 2 ErrMin= 7.43D-06 ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.103D+01 Coeff: -0.321D-01 0.103D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.41D-07 MaxDP=1.19D-04 DE=-3.53D-06 OVMax= 1.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 1.00D+00 1.05D+00 E= -2172.16135010446 Delta-E= 0.000000082156 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16135018661 IErMin= 2 ErrMin= 7.43D-06 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.695D+00 0.355D+00 Coeff: -0.501D-01 0.695D+00 0.355D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=9.60D-05 DE= 8.22D-08 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.08D+00 3.54D-01 E= -2172.16135025307 Delta-E= -0.000000148610 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16135025307 IErMin= 4 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.211D+00 0.170D+00 0.637D+00 Coeff: -0.176D-01 0.211D+00 0.170D+00 0.637D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.08D-05 DE=-1.49D-07 OVMax= 1.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 1.08D+00 4.03D-01 7.43D-01 E= -2172.16135025615 Delta-E= -0.000000003081 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16135025615 IErMin= 5 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.651D-01 0.705D-01 0.375D+00 0.495D+00 Coeff: -0.606D-02 0.651D-01 0.705D-01 0.375D+00 0.495D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.72D-06 DE=-3.08D-09 OVMax= 3.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.08D+00 4.12D-01 8.00D-01 6.35D-01 E= -2172.16135025694 Delta-E= -0.000000000796 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16135025694 IErMin= 6 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 7.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.716D-03 0.904D-02 0.883D-01 0.212D+00 0.691D+00 Coeff: -0.416D-03 0.716D-03 0.904D-02 0.883D-01 0.212D+00 0.691D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=8.25D-07 DE=-7.96D-10 OVMax= 8.58D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 8.01D-09 CP: 1.00D+00 1.08D+00 4.12D-01 8.11D-01 6.85D-01 CP: 7.90D-01 E= -2172.16135025700 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16135025700 IErMin= 7 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.654D-02-0.218D-02 0.130D-01 0.712D-01 0.399D+00 Coeff-Com: 0.526D+00 Coeff: 0.375D-03-0.654D-02-0.218D-02 0.130D-01 0.712D-01 0.399D+00 Coeff: 0.526D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=4.39D-07 DE=-5.28D-11 OVMax= 4.54D-07 SCF Done: E(RB3LYP) = -2172.16135026 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0087 KE= 2.153507669557D+03 PE=-1.552831310966D+04 EE= 5.981916653432D+03 Leave Link 502 at Tue Feb 4 17:18:18 2014, MaxMem= 1048576000 cpu: 710.0 (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 17:18:19 2014, MaxMem= 1048576000 cpu: 3.3 (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 17:18:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Feb 4 17:18:57 2014, MaxMem= 1048576000 cpu: 306.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38325657D+00 3.80745087D-01-1.28183892D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000064 -0.000012586 -0.000005502 2 6 -0.000000911 -0.000008558 0.000004671 3 6 -0.000006389 0.000001406 0.000008106 4 6 0.000003222 -0.000001103 0.000000233 5 6 0.000000269 -0.000000218 -0.000000547 6 1 0.000001280 0.000003158 0.000002785 7 1 -0.000001547 -0.000004358 0.000000941 8 1 -0.000000837 -0.000003238 0.000000808 9 1 0.000005193 -0.000003770 0.000003421 10 8 -0.000003937 -0.000005164 0.000001187 11 8 0.000013197 0.000038455 0.000025580 12 8 -0.000005184 0.000006662 0.000006998 13 1 0.000000475 -0.000004399 -0.000005462 14 8 0.000003300 -0.000003462 -0.000003576 15 1 0.000000737 -0.000000667 0.000001233 16 6 -0.000017264 0.000029543 0.000030110 17 8 -0.000002001 -0.000005419 -0.000006650 18 8 0.000009574 -0.000010966 -0.000012347 19 6 0.000000945 0.000004746 0.000003240 20 1 0.000000117 0.000000966 -0.000002844 21 1 -0.000000448 -0.000000377 -0.000001427 22 1 -0.000002912 0.000001574 -0.000001268 23 6 -0.000011205 -0.000002375 0.000007856 24 6 0.000004527 0.000001393 0.000000470 25 6 -0.000023160 -0.000013206 0.000034409 26 6 0.000008722 -0.000026145 -0.000011742 27 6 0.000003214 0.000007526 -0.000005032 28 1 0.000000167 -0.000003705 0.000000521 29 1 -0.000000241 -0.000001924 -0.000009550 30 1 0.000001198 -0.000001429 -0.000005231 31 1 0.000007866 0.000008116 -0.000003409 32 1 -0.000001924 -0.000006222 0.000003148 33 8 -0.000012204 -0.000006476 -0.000003306 34 8 -0.000000323 0.000004880 0.000000606 35 8 0.000049483 -0.000010335 -0.000017961 36 1 -0.000019856 -0.000012098 0.000007626 37 8 0.000031888 -0.000000645 -0.000022037 38 1 -0.000006870 -0.000014000 -0.000001528 39 6 0.000012127 0.000004256 0.000012414 40 8 -0.000025081 -0.000000803 -0.000006493 41 8 -0.000001787 0.000013594 -0.000004351 42 6 0.000012542 0.000002757 0.000009551 43 1 -0.000002618 0.000000632 -0.000007520 44 1 -0.000005600 0.000001935 -0.000000288 45 1 -0.000004448 0.000008868 -0.000004177 46 6 0.000023484 0.000022041 0.000016619 47 6 0.000006550 0.000011599 0.000006646 48 6 0.000006734 -0.000004033 -0.000004923 49 6 0.000009794 -0.000005625 0.000015528 50 6 -0.000010148 0.000001748 0.000001614 51 1 0.000001376 0.000003726 -0.000003859 52 1 -0.000006223 0.000003471 -0.000005409 53 1 0.000000002 0.000007732 -0.000004924 54 1 0.000007912 -0.000000677 0.000003503 55 1 -0.000002470 0.000003477 0.000009765 56 8 -0.000012188 -0.000020314 0.000016229 57 8 0.000015912 -0.000013096 0.000013949 58 1 -0.000009408 -0.000002685 -0.000003552 59 8 -0.000009463 0.000010446 -0.000026707 60 1 0.000000239 0.000007717 0.000000917 61 8 -0.000020549 0.000020742 -0.000019630 62 1 -0.000012288 0.000001842 -0.000008654 63 6 -0.000067383 -0.000054293 -0.000034335 64 8 0.000017341 0.000009091 0.000003745 65 8 0.000036570 0.000015550 0.000022079 66 6 0.000000321 0.000009212 -0.000014452 67 1 0.000008813 -0.000000690 -0.000003101 68 1 0.000001681 -0.000001977 0.000000091 69 1 0.000000029 -0.000001820 -0.000004807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067383 RMS 0.000012857 Leave Link 716 at Tue Feb 4 17:18:57 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 0.000085302 RMS 0.000017170 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 = .17170D-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= 1.00D-07 DEPred=-1.15D-07 R=-8.77D-01 Trust test=-8.77D-01 RLast= 3.52D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00267 0.00281 0.00311 0.00405 0.00458 Eigenvalues --- 0.00541 0.00623 0.00744 0.00808 0.00911 Eigenvalues --- 0.01029 0.01052 0.01079 0.01150 0.01154 Eigenvalues --- 0.01175 0.01235 0.01245 0.01284 0.01312 Eigenvalues --- 0.01355 0.01369 0.01418 0.01442 0.01596 Eigenvalues --- 0.01634 0.01767 0.01794 0.01823 0.02098 Eigenvalues --- 0.02323 0.02515 0.02665 0.02884 0.03017 Eigenvalues --- 0.03268 0.03612 0.04222 0.04330 0.04359 Eigenvalues --- 0.04425 0.04463 0.04636 0.04723 0.04773 Eigenvalues --- 0.04855 0.04930 0.04936 0.05120 0.05242 Eigenvalues --- 0.05428 0.05632 0.05691 0.05810 0.05995 Eigenvalues --- 0.06039 0.06116 0.06431 0.06462 0.06650 Eigenvalues --- 0.06670 0.06927 0.06944 0.07024 0.07186 Eigenvalues --- 0.07349 0.07586 0.07797 0.08017 0.08502 Eigenvalues --- 0.09204 0.09294 0.09845 0.09962 0.10047 Eigenvalues --- 0.10131 0.10603 0.10720 0.10730 0.11115 Eigenvalues --- 0.11217 0.12054 0.12778 0.14054 0.14489 Eigenvalues --- 0.15268 0.15574 0.15964 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 0.16122 0.16346 0.16792 Eigenvalues --- 0.17063 0.17680 0.18362 0.18660 0.19281 Eigenvalues --- 0.19450 0.19589 0.19661 0.20138 0.20378 Eigenvalues --- 0.20424 0.22144 0.23529 0.24343 0.24957 Eigenvalues --- 0.24981 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25600 Eigenvalues --- 0.26151 0.26362 0.27242 0.27601 0.27754 Eigenvalues --- 0.28152 0.28262 0.28411 0.28487 0.28685 Eigenvalues --- 0.31249 0.31328 0.32931 0.33388 0.33974 Eigenvalues --- 0.33995 0.34093 0.34163 0.34192 0.34194 Eigenvalues --- 0.34222 0.34261 0.34430 0.34454 0.34559 Eigenvalues --- 0.34591 0.34620 0.34648 0.34656 0.34667 Eigenvalues --- 0.34791 0.34861 0.34935 0.35047 0.35193 Eigenvalues --- 0.35493 0.36837 0.37650 0.38442 0.38712 Eigenvalues --- 0.39480 0.39500 0.39697 0.39862 0.40073 Eigenvalues --- 0.40579 0.40623 0.40992 0.41076 0.41250 Eigenvalues --- 0.41749 0.41860 0.44396 0.46992 0.47352 Eigenvalues --- 0.48744 0.50382 0.51746 0.51923 0.52243 Eigenvalues --- 0.52775 0.53036 0.53341 0.53733 0.54124 Eigenvalues --- 0.55825 0.58261 0.58328 0.97454 0.98150 Eigenvalues --- 1.00431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.90667951D-07. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -6.93D-08 SmlDif= 1.00D-05 RMS Error= 0.3222552122D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.18314 0.25361 0.56325 Iteration 1 RMS(Cart)= 0.00074721 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.67D-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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58803 0.00001 0.00003 -0.00003 0.00000 2.58803 R3 2.85385 0.00001 -0.00001 0.00001 0.00000 2.85385 R4 2.89328 0.00001 0.00000 0.00000 0.00000 2.89328 R5 2.07388 0.00000 -0.00001 0.00001 0.00000 2.07388 R6 2.72442 0.00001 0.00006 -0.00006 0.00000 2.72442 R7 2.63219 0.00002 0.00002 -0.00001 0.00001 2.63219 R8 2.91335 -0.00001 -0.00001 0.00001 0.00000 2.91334 R9 2.06346 0.00000 0.00001 -0.00001 0.00000 2.06346 R10 2.69155 0.00000 -0.00003 0.00003 0.00000 2.69155 R11 2.84076 0.00000 0.00000 0.00000 0.00000 2.84076 R12 2.07008 0.00000 0.00001 0.00000 0.00000 2.07009 R13 2.70209 0.00000 -0.00002 0.00002 0.00000 2.70209 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70985 0.00003 0.00008 -0.00007 0.00001 2.70986 R16 1.83847 0.00000 0.00001 -0.00001 0.00000 1.83847 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54451 0.00001 0.00001 -0.00001 0.00000 2.54451 R19 2.28464 0.00000 0.00000 0.00000 0.00000 2.28464 R20 2.72099 0.00000 0.00003 -0.00003 0.00000 2.72099 R21 2.05890 0.00000 0.00001 -0.00001 0.00000 2.05890 R22 2.06233 0.00000 0.00001 -0.00001 0.00000 2.06233 R23 2.06582 0.00000 -0.00001 0.00001 0.00000 2.06582 R24 2.89318 -0.00002 -0.00005 0.00003 -0.00002 2.89317 R25 2.08365 0.00000 0.00001 -0.00001 0.00000 2.08365 R26 2.70501 0.00002 -0.00002 0.00001 -0.00001 2.70500 R27 2.91285 0.00003 0.00005 -0.00004 0.00001 2.91286 R28 2.90147 0.00000 0.00002 -0.00001 0.00001 2.90148 R29 2.07101 0.00001 0.00002 -0.00001 0.00000 2.07101 R30 2.67784 0.00003 0.00003 -0.00002 0.00001 2.67785 R31 2.70569 -0.00002 -0.00003 0.00002 0.00000 2.70569 R32 2.93628 -0.00002 -0.00007 0.00007 0.00000 2.93628 R33 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R34 2.69014 0.00002 0.00012 -0.00012 -0.00001 2.69013 R35 2.93390 0.00006 0.00008 -0.00005 0.00003 2.93393 R36 2.06946 0.00000 0.00001 -0.00001 0.00000 2.06946 R37 2.65865 -0.00001 -0.00004 0.00004 0.00000 2.65865 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71456 0.00001 -0.00002 0.00003 0.00001 2.71456 R40 1.84767 -0.00001 0.00002 -0.00002 0.00000 1.84767 R41 1.84827 0.00000 -0.00001 0.00001 0.00000 1.84827 R42 2.52312 -0.00001 -0.00001 0.00001 0.00000 2.52312 R43 2.29688 0.00000 0.00000 -0.00001 0.00000 2.29688 R44 2.72377 0.00000 0.00004 -0.00004 0.00000 2.72376 R45 2.06742 0.00001 0.00000 0.00000 0.00000 2.06743 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 -0.00001 0.00000 0.00000 0.00000 2.06107 R48 2.90812 0.00000 -0.00001 0.00000 -0.00001 2.90811 R49 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R50 2.68578 0.00001 0.00005 -0.00005 0.00000 2.68578 R51 2.90396 -0.00003 -0.00007 0.00006 -0.00001 2.90395 R52 2.92761 0.00004 0.00007 -0.00005 0.00002 2.92763 R53 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R54 2.70697 0.00001 -0.00002 0.00003 0.00000 2.70697 R55 2.62557 0.00000 0.00003 -0.00003 0.00000 2.62557 R56 2.90467 0.00000 0.00003 -0.00002 0.00000 2.90468 R57 2.07015 0.00000 -0.00001 0.00001 0.00000 2.07015 R58 2.71831 0.00002 0.00003 -0.00003 0.00001 2.71831 R59 2.96954 -0.00002 0.00004 -0.00005 -0.00001 2.96954 R60 2.06987 0.00001 0.00002 -0.00002 0.00000 2.06987 R61 2.69901 -0.00001 -0.00002 0.00002 0.00000 2.69901 R62 2.05393 -0.00001 -0.00001 0.00001 0.00000 2.05393 R63 1.84366 0.00000 0.00001 -0.00001 0.00000 1.84366 R64 1.82976 0.00000 0.00000 0.00000 0.00000 1.82976 R65 1.84605 0.00000 0.00003 -0.00003 0.00000 1.84604 R66 2.52607 -0.00003 -0.00001 0.00001 -0.00001 2.52606 R67 2.29385 0.00000 0.00000 -0.00001 0.00000 2.29385 R68 2.72315 -0.00001 -0.00002 0.00001 0.00000 2.72314 R69 2.06063 0.00001 0.00002 -0.00001 0.00000 2.06063 R70 2.06284 0.00000 0.00001 -0.00001 0.00000 2.06284 R71 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 A1 2.16954 0.00000 0.00000 0.00000 0.00000 2.16953 A2 2.11579 -0.00001 -0.00001 0.00000 -0.00001 2.11578 A3 1.99675 0.00001 0.00001 0.00000 0.00001 1.99676 A4 1.95851 -0.00001 -0.00003 0.00002 -0.00002 1.95849 A5 1.90913 0.00000 0.00000 0.00000 0.00001 1.90914 A6 1.87197 0.00001 0.00006 -0.00004 0.00001 1.87198 A7 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A8 1.94066 -0.00001 -0.00005 0.00003 -0.00002 1.94064 A9 1.91408 0.00000 0.00002 -0.00001 0.00001 1.91409 A10 1.90968 0.00000 -0.00001 0.00001 0.00000 1.90968 A11 1.90822 0.00000 -0.00003 0.00003 0.00000 1.90822 A12 1.92340 0.00000 0.00003 -0.00003 0.00000 1.92340 A13 1.90734 0.00000 -0.00001 0.00001 -0.00001 1.90733 A14 1.95608 0.00000 -0.00002 0.00002 0.00000 1.95608 A15 1.85809 0.00000 0.00005 -0.00005 0.00000 1.85809 A16 1.91539 0.00000 -0.00001 0.00001 0.00000 1.91540 A17 1.87065 0.00000 0.00001 -0.00001 0.00000 1.87065 A18 1.94827 0.00000 0.00000 -0.00001 -0.00001 1.94827 A19 1.92309 0.00000 -0.00001 0.00000 0.00000 1.92309 A20 1.96364 0.00000 0.00000 0.00000 0.00000 1.96364 A21 1.83921 0.00000 0.00000 0.00000 0.00000 1.83922 A22 2.12865 0.00000 0.00000 0.00000 0.00000 2.12866 A23 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A24 2.08907 0.00000 0.00000 -0.00001 0.00000 2.08907 A25 2.01024 0.00000 0.00000 0.00000 0.00000 2.01025 A26 2.12480 0.00001 0.00000 0.00001 0.00002 2.12481 A27 1.88667 0.00001 0.00000 0.00000 0.00001 1.88668 A28 1.88230 0.00000 0.00001 -0.00001 0.00000 1.88230 A29 2.07395 0.00003 0.00004 -0.00002 0.00002 2.07397 A30 2.10866 -0.00001 -0.00001 0.00001 -0.00001 2.10866 A31 2.10056 -0.00002 -0.00002 0.00001 -0.00001 2.10054 A32 2.13189 0.00003 -0.00002 0.00005 0.00003 2.13192 A33 1.94204 0.00000 -0.00002 0.00003 0.00000 1.94204 A34 1.83658 0.00000 -0.00001 0.00000 -0.00001 1.83657 A35 1.94855 0.00000 -0.00001 0.00002 0.00001 1.94856 A36 1.92258 0.00000 -0.00002 0.00002 0.00000 1.92257 A37 1.90526 0.00000 0.00004 -0.00004 0.00000 1.90526 A38 1.90784 0.00000 0.00001 -0.00002 0.00000 1.90784 A39 1.88187 0.00000 -0.00004 0.00004 0.00000 1.88187 A40 1.94264 -0.00001 -0.00003 0.00000 -0.00002 1.94261 A41 1.93543 -0.00002 0.00004 -0.00003 0.00002 1.93545 A42 1.91299 0.00000 -0.00001 0.00001 -0.00001 1.91299 A43 1.89250 0.00000 -0.00003 0.00003 0.00000 1.89251 A44 1.89772 0.00004 0.00006 -0.00005 0.00001 1.89773 A45 1.90476 -0.00001 -0.00002 0.00000 -0.00002 1.90474 A46 1.97229 0.00002 0.00003 0.00002 0.00004 1.97234 A47 1.97471 -0.00007 -0.00004 0.00001 -0.00003 1.97468 A48 1.90317 0.00001 0.00000 0.00002 0.00002 1.90319 A49 1.80242 0.00003 0.00001 0.00000 0.00001 1.80243 A50 1.89796 0.00003 0.00003 -0.00005 -0.00002 1.89794 A51 1.94121 -0.00001 0.00006 -0.00002 0.00003 1.94124 A52 1.88532 0.00001 0.00005 -0.00006 -0.00001 1.88532 A53 1.94136 0.00000 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Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003671 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.945306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 17:18:57 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 -5.398806 -0.470824 0.151561 2 6 0 -3.134833 -0.164140 0.795377 3 6 0 -3.420281 -1.058011 2.005194 4 6 0 -4.821785 -0.736070 2.560984 5 6 0 -5.800874 -0.609373 1.427346 6 1 0 -2.673336 -0.868625 2.778841 7 1 0 -5.108145 -1.565430 3.216845 8 1 0 -6.865322 -0.631538 1.632006 9 1 0 -3.229884 0.902402 1.035902 10 8 0 -4.088707 -0.450670 -0.246986 11 8 0 -1.849928 -0.467589 0.351418 12 8 0 -3.289410 -2.429796 1.645018 13 1 0 -3.983770 -2.639612 0.996686 14 8 0 -4.802868 0.421700 3.399902 15 1 0 -4.910232 1.201566 2.832866 16 6 0 -6.396407 -0.391187 -0.979428 17 8 0 -6.176909 0.484604 -1.978359 18 8 0 -7.373002 -1.103683 -0.995204 19 6 0 -5.292170 1.610798 -1.829399 20 1 0 -4.273475 1.354055 -2.118192 21 1 0 -5.689962 2.377953 -2.495924 22 1 0 -5.289901 1.988867 -0.803676 23 6 0 -0.401951 0.819419 -1.096587 24 6 0 1.047006 -0.786202 0.005066 25 6 0 0.676728 -1.688431 -1.180816 26 6 0 -0.848127 -1.634052 -1.474396 27 6 0 -1.461158 -0.283131 -1.016494 28 1 0 -0.021379 0.847303 -2.131070 29 1 0 0.910310 -2.724551 -0.904992 30 1 0 -0.930807 -1.704835 -2.564085 31 1 0 -2.325308 -0.029654 -1.627051 32 1 0 0.554535 -1.161399 0.909369 33 8 0 0.679769 0.567966 -0.193464 34 8 0 2.437681 -0.841233 0.341234 35 8 0 1.373887 -1.301738 -2.360204 36 1 0 2.239738 -1.754482 -2.324005 37 8 0 -1.544882 -2.726689 -0.926645 38 1 0 -1.828605 -2.480583 -0.023573 39 6 0 -1.013964 2.194768 -0.765188 40 8 0 -0.231253 3.268969 -0.638064 41 8 0 -2.217577 2.333939 -0.668839 42 6 0 1.198951 3.262583 -0.816874 43 1 0 1.491362 2.636441 -1.665022 44 1 0 1.455721 4.301246 -1.031735 45 1 0 1.697381 2.930768 0.094733 46 6 0 4.349814 0.501578 0.822726 47 6 0 6.209991 -0.867229 0.182021 48 6 0 5.709985 -0.539092 -1.247125 49 6 0 4.190163 -0.712399 -1.397942 50 6 0 3.381802 0.043688 -0.282497 51 1 0 4.928897 1.348989 0.441232 52 1 0 6.211475 -1.216744 -1.946669 53 1 0 3.904925 -0.311728 -2.376638 54 1 0 2.858620 0.901178 -0.697619 55 1 0 6.377007 -1.941234 0.285184 56 8 0 5.209950 -0.576644 1.165603 57 8 0 7.418123 -0.231231 0.439572 58 1 0 7.399227 0.606159 -0.060684 59 8 0 6.072415 0.824722 -1.526147 60 1 0 6.303750 0.902340 -2.463163 61 8 0 3.877881 -2.106068 -1.406386 62 1 0 3.461158 -2.284318 -0.541012 63 6 0 3.567112 1.093637 2.005225 64 8 0 3.401433 0.467867 3.174764 65 8 0 3.085248 2.197106 1.851595 66 6 0 3.744413 -0.906703 3.438338 67 1 0 4.819726 -1.015104 3.583286 68 1 0 3.211788 -1.147143 4.360352 69 1 0 3.408782 -1.555011 2.629439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958663 0.0471036 0.0461756 Leave Link 202 at Tue Feb 4 17:18:57 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 5220.6932068232 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 17:18:58 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:18:59 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 17:18:59 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_Geom2-160211/Gau-114977.chk" B after Tr= 0.000048 -0.000022 0.000022 Rot= 1.000000 0.000008 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 17:19:00 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= -2172.16134752886 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16134752886 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.365 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=1.73D-04 OVMax= 2.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 E= -2172.16135032210 Delta-E= -0.000002793240 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16135032210 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.104D+01 Coeff: -0.362D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=7.56D-05 DE=-2.79D-06 OVMax= 9.64D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.08D-07 CP: 1.00D+00 1.05D+00 E= -2172.16135028219 Delta-E= 0.000000039917 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16135032210 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.676D+00 0.371D+00 Coeff: -0.478D-01 0.676D+00 0.371D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=6.90D-05 DE= 3.99D-08 OVMax= 8.01D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.07D+00 4.24D-01 E= -2172.16135037075 Delta-E= -0.000000088569 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16135037075 IErMin= 4 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.238D+00 0.194D+00 0.587D+00 Coeff: -0.192D-01 0.238D+00 0.194D+00 0.587D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.26D-05 DE=-8.86D-08 OVMax= 1.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.07D+00 4.44D-01 6.45D-01 E= -2172.16135037323 Delta-E= -0.000000002477 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16135037323 IErMin= 5 ErrMin= 6.81D-07 ErrMax= 6.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.716D-01 0.799D-01 0.372D+00 0.483D+00 Coeff: -0.649D-02 0.716D-01 0.799D-01 0.372D+00 0.483D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=3.58D-06 DE=-2.48D-09 OVMax= 4.44D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.07D+00 4.56D-01 7.23D-01 6.39D-01 E= -2172.16135037388 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16135037388 IErMin= 6 ErrMin= 7.43D-08 ErrMax= 7.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 8.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-03 0.319D-02 0.120D-01 0.924D-01 0.186D+00 0.707D+00 Coeff: -0.590D-03 0.319D-02 0.120D-01 0.924D-01 0.186D+00 0.707D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=5.65D-07 DE=-6.53D-10 OVMax= 5.63D-07 SCF Done: E(RB3LYP) = -2172.16135037 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0087 KE= 2.153507842928D+03 PE=-1.552824329091D+04 EE= 5.981880890789D+03 Leave Link 502 at Tue Feb 4 17:20:19 2014, MaxMem= 1048576000 cpu: 624.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 17:20:19 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 17:20:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Feb 4 17:20:58 2014, MaxMem= 1048576000 cpu: 307.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38263228D+00 3.81292035D-01-1.28224568D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006628 -0.000001776 0.000002879 2 6 0.000000728 -0.000006358 0.000001852 3 6 -0.000003529 -0.000001272 0.000005327 4 6 0.000002325 -0.000002716 0.000000860 5 6 0.000001688 0.000000934 -0.000000855 6 1 0.000001516 0.000002651 0.000002259 7 1 -0.000000861 -0.000003730 0.000000979 8 1 -0.000000976 -0.000002975 0.000001285 9 1 0.000003017 -0.000000611 0.000003539 10 8 -0.000002730 -0.000003067 -0.000002864 11 8 0.000008418 0.000023442 0.000019385 12 8 -0.000004656 0.000005043 0.000002601 13 1 -0.000002332 -0.000002669 -0.000003187 14 8 0.000003028 -0.000003085 -0.000003344 15 1 0.000000108 -0.000001064 0.000001415 16 6 0.000005727 0.000000534 0.000002189 17 8 -0.000007659 -0.000000257 0.000001349 18 8 0.000000377 0.000000527 -0.000001765 19 6 0.000001211 0.000004127 0.000003208 20 1 -0.000000053 0.000000217 -0.000001911 21 1 -0.000000037 0.000000322 -0.000000656 22 1 -0.000002979 0.000000466 0.000000992 23 6 -0.000006095 -0.000004409 0.000013297 24 6 -0.000006815 0.000005082 0.000003381 25 6 -0.000012889 0.000000369 0.000003609 26 6 0.000005368 -0.000021395 -0.000002896 27 6 0.000004427 0.000002240 -0.000010418 28 1 -0.000000166 -0.000000302 -0.000001334 29 1 -0.000002567 -0.000006331 -0.000001178 30 1 0.000001662 0.000002326 -0.000003741 31 1 0.000005450 0.000005532 -0.000002451 32 1 -0.000004112 -0.000000495 0.000003882 33 8 -0.000017016 -0.000015125 -0.000000390 34 8 0.000011494 0.000001543 -0.000005284 35 8 -0.000040524 0.000015632 -0.000016187 36 1 0.000022205 0.000001534 -0.000007951 37 8 0.000015178 0.000003696 -0.000010401 38 1 0.000001138 -0.000009969 -0.000000664 39 6 0.000003703 0.000000917 -0.000003417 40 8 -0.000014039 0.000003377 0.000000008 41 8 0.000002394 0.000006001 0.000003377 42 6 0.000007991 0.000008173 0.000003754 43 1 -0.000002143 0.000002853 -0.000002777 44 1 -0.000004385 0.000001839 0.000001936 45 1 -0.000000491 0.000008089 -0.000001066 46 6 -0.000004373 0.000004529 0.000005695 47 6 0.000002921 0.000010800 0.000005444 48 6 0.000009693 -0.000012364 -0.000003314 49 6 0.000003358 0.000017229 -0.000006035 50 6 -0.000000683 -0.000006506 -0.000000608 51 1 -0.000000746 0.000001659 -0.000000371 52 1 -0.000005155 0.000002463 -0.000003936 53 1 -0.000004282 0.000000679 -0.000001003 54 1 0.000006743 -0.000006957 0.000004338 55 1 -0.000002087 0.000001512 0.000006948 56 8 -0.000006066 -0.000015939 0.000005958 57 8 0.000015014 -0.000009622 0.000008779 58 1 -0.000007456 -0.000000364 -0.000001747 59 8 -0.000010209 0.000006029 -0.000019298 60 1 0.000000032 0.000006072 0.000000543 61 8 0.000028140 -0.000013703 0.000001582 62 1 0.000001008 0.000003132 0.000014953 63 6 0.000012533 -0.000004923 0.000000752 64 8 0.000000523 -0.000001605 -0.000001878 65 8 -0.000006262 -0.000001175 0.000000152 66 6 -0.000004829 0.000004729 -0.000009147 67 1 0.000005231 0.000000320 -0.000002312 68 1 0.000000629 -0.000002605 0.000000149 69 1 0.000000852 -0.000003249 -0.000004270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040524 RMS 0.000007378 Leave Link 716 at Tue Feb 4 17:20:58 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 0.000078362 RMS 0.000012473 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 = .12473D-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 4 DE= -1.17D-07 DEPred=-1.95D-07 R= 6.01D-01 Trust test= 6.01D-01 RLast= 2.64D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00213 0.00281 0.00326 0.00451 0.00516 Eigenvalues --- 0.00543 0.00600 0.00784 0.00799 0.00915 Eigenvalues --- 0.01027 0.01051 0.01149 0.01150 0.01154 Eigenvalues --- 0.01177 0.01245 0.01280 0.01287 0.01315 Eigenvalues --- 0.01353 0.01370 0.01419 0.01446 0.01597 Eigenvalues --- 0.01649 0.01766 0.01810 0.01818 0.02100 Eigenvalues --- 0.02323 0.02532 0.02761 0.03007 0.03221 Eigenvalues --- 0.03312 0.03613 0.04269 0.04331 0.04402 Eigenvalues --- 0.04454 0.04537 0.04632 0.04747 0.04773 Eigenvalues --- 0.04866 0.04931 0.04940 0.05182 0.05296 Eigenvalues --- 0.05617 0.05688 0.05791 0.05979 0.06027 Eigenvalues --- 0.06090 0.06302 0.06437 0.06552 0.06665 Eigenvalues --- 0.06739 0.06928 0.06958 0.07118 0.07175 Eigenvalues --- 0.07490 0.07618 0.08006 0.08018 0.08852 Eigenvalues --- 0.09199 0.09309 0.09955 0.10039 0.10063 Eigenvalues --- 0.10420 0.10600 0.10715 0.10729 0.11160 Eigenvalues --- 0.12051 0.12438 0.12779 0.14016 0.14486 Eigenvalues --- 0.15309 0.15534 0.15964 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 0.16088 0.16283 0.16530 0.16789 Eigenvalues --- 0.17055 0.17668 0.18380 0.18789 0.19328 Eigenvalues --- 0.19435 0.19660 0.19760 0.20132 0.20360 Eigenvalues --- 0.20785 0.23526 0.24063 0.24664 0.24973 Eigenvalues --- 0.24981 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25506 0.26128 Eigenvalues --- 0.26340 0.27171 0.27559 0.27751 0.27958 Eigenvalues --- 0.28262 0.28343 0.28487 0.28658 0.31200 Eigenvalues --- 0.31328 0.31625 0.33342 0.33870 0.33982 Eigenvalues --- 0.34009 0.34140 0.34186 0.34192 0.34219 Eigenvalues --- 0.34257 0.34360 0.34434 0.34473 0.34547 Eigenvalues --- 0.34607 0.34622 0.34654 0.34667 0.34733 Eigenvalues --- 0.34824 0.34858 0.35038 0.35094 0.35491 Eigenvalues --- 0.36031 0.36337 0.38325 0.38438 0.38676 Eigenvalues --- 0.39480 0.39509 0.39696 0.39864 0.40091 Eigenvalues --- 0.40596 0.40979 0.41044 0.41221 0.41661 Eigenvalues --- 0.41837 0.44374 0.46179 0.47324 0.47862 Eigenvalues --- 0.48787 0.51742 0.51915 0.52237 0.52773 Eigenvalues --- 0.52829 0.53340 0.53733 0.54119 0.55805 Eigenvalues --- 0.56427 0.58306 0.62136 0.97448 0.98146 Eigenvalues --- 1.00428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62949226D-08. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -6.93D-08 SmlDif= 1.00D-05 RMS Error= 0.2010244645D-04 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.28093 0.14797 0.17589 0.39521 Iteration 1 RMS(Cart)= 0.00052825 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.72D-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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58803 0.00001 0.00002 -0.00002 0.00000 2.58803 R3 2.85385 0.00000 -0.00001 0.00001 0.00001 2.85386 R4 2.89328 0.00000 0.00000 0.00001 0.00000 2.89329 R5 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R6 2.72442 0.00001 0.00004 -0.00004 0.00000 2.72441 R7 2.63219 0.00001 0.00001 0.00000 0.00001 2.63220 R8 2.91334 -0.00001 -0.00001 0.00000 0.00000 2.91334 R9 2.06346 0.00000 0.00001 -0.00001 0.00000 2.06346 R10 2.69155 0.00000 -0.00002 0.00002 0.00000 2.69155 R11 2.84076 0.00000 0.00000 0.00000 0.00000 2.84076 R12 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R13 2.70209 0.00000 -0.00001 0.00001 0.00000 2.70209 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70986 0.00002 0.00005 -0.00005 0.00000 2.70986 R16 1.83847 0.00000 0.00000 0.00000 0.00000 1.83847 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54451 0.00000 0.00001 0.00000 0.00000 2.54451 R19 2.28464 0.00000 0.00000 0.00000 0.00000 2.28464 R20 2.72099 0.00000 0.00002 -0.00003 0.00000 2.72098 R21 2.05890 0.00000 0.00001 -0.00001 0.00000 2.05890 R22 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R23 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R24 2.89317 -0.00001 -0.00002 0.00002 0.00000 2.89316 R25 2.08365 0.00000 0.00001 -0.00001 0.00000 2.08364 R26 2.70500 0.00001 -0.00001 0.00001 0.00001 2.70501 R27 2.91286 0.00003 0.00003 -0.00001 0.00001 2.91287 R28 2.90148 0.00002 0.00001 0.00000 0.00001 2.90148 R29 2.07101 0.00001 0.00001 -0.00001 0.00000 2.07101 R30 2.67785 0.00002 0.00002 -0.00001 0.00000 2.67785 R31 2.70569 0.00005 -0.00002 0.00004 0.00002 2.70571 R32 2.93628 -0.00002 -0.00005 0.00004 -0.00001 2.93627 R33 2.07370 0.00001 0.00000 0.00000 0.00000 2.07370 R34 2.69013 0.00001 0.00009 -0.00010 -0.00001 2.69012 R35 2.93393 0.00003 0.00003 -0.00001 0.00003 2.93395 R36 2.06946 0.00000 0.00001 -0.00001 0.00000 2.06946 R37 2.65865 -0.00001 -0.00003 0.00003 0.00000 2.65865 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71456 0.00000 -0.00002 0.00002 0.00001 2.71457 R40 1.84767 0.00002 0.00001 -0.00001 0.00000 1.84767 R41 1.84827 0.00000 -0.00001 0.00001 0.00000 1.84827 R42 2.52312 0.00001 -0.00001 0.00001 0.00000 2.52313 R43 2.29688 0.00000 0.00000 0.00000 0.00000 2.29688 R44 2.72376 0.00000 0.00003 -0.00004 -0.00001 2.72375 R45 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R48 2.90811 0.00000 0.00000 0.00001 0.00000 2.90811 R49 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R50 2.68578 0.00000 0.00004 -0.00004 -0.00001 2.68577 R51 2.90395 -0.00001 -0.00004 0.00004 -0.00001 2.90394 R52 2.92763 0.00002 0.00004 -0.00002 0.00001 2.92765 R53 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R54 2.70697 0.00000 -0.00002 0.00002 0.00000 2.70697 R55 2.62557 0.00000 0.00002 -0.00003 0.00000 2.62556 R56 2.90468 0.00000 0.00002 -0.00002 -0.00001 2.90467 R57 2.07015 0.00000 -0.00001 0.00001 0.00000 2.07015 R58 2.71831 0.00001 0.00002 -0.00001 0.00000 2.71832 R59 2.96954 0.00001 0.00004 -0.00004 0.00000 2.96954 R60 2.06987 0.00000 0.00001 -0.00001 0.00000 2.06987 R61 2.69901 0.00001 -0.00001 0.00001 0.00000 2.69901 R62 2.05393 -0.00001 -0.00001 0.00000 0.00000 2.05392 R63 1.84366 0.00000 0.00000 -0.00001 0.00000 1.84365 R64 1.82976 0.00000 0.00000 0.00000 0.00000 1.82976 R65 1.84604 0.00001 0.00002 -0.00002 0.00000 1.84604 R66 2.52606 -0.00001 0.00000 0.00000 -0.00001 2.52606 R67 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R68 2.72314 -0.00001 -0.00001 0.00001 0.00000 2.72314 R69 2.06063 0.00000 0.00001 -0.00001 0.00000 2.06063 R70 2.06284 0.00000 0.00000 -0.00001 0.00000 2.06284 R71 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 A1 2.16953 0.00000 0.00000 -0.00001 0.00000 2.16953 A2 2.11578 -0.00001 0.00000 -0.00001 -0.00001 2.11577 A3 1.99676 0.00001 0.00000 0.00001 0.00001 1.99677 A4 1.95849 -0.00001 -0.00001 -0.00001 -0.00002 1.95847 A5 1.90914 0.00000 0.00000 0.00001 0.00000 1.90914 A6 1.87198 0.00001 0.00003 -0.00002 0.00001 1.87199 A7 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A8 1.94064 -0.00001 -0.00002 0.00001 -0.00002 1.94063 A9 1.91409 0.00000 0.00001 0.00001 0.00002 1.91411 A10 1.90968 0.00000 -0.00001 0.00001 0.00000 1.90968 A11 1.90822 0.00000 -0.00002 0.00002 0.00000 1.90822 A12 1.92340 0.00000 0.00002 -0.00002 0.00000 1.92340 A13 1.90733 0.00000 -0.00001 0.00000 0.00000 1.90733 A14 1.95608 -0.00001 -0.00002 0.00001 0.00000 1.95608 A15 1.85809 0.00000 0.00003 -0.00003 0.00000 1.85809 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1.83657 A35 1.94856 0.00000 -0.00001 0.00002 0.00000 1.94856 A36 1.92257 0.00000 -0.00001 0.00001 0.00000 1.92257 A37 1.90526 0.00000 0.00003 -0.00003 0.00000 1.90526 A38 1.90784 0.00000 0.00001 -0.00001 0.00000 1.90784 A39 1.88187 0.00001 -0.00003 0.00003 0.00000 1.88187 A40 1.94261 -0.00001 0.00000 -0.00003 -0.00003 1.94258 A41 1.93545 -0.00003 0.00002 -0.00004 -0.00002 1.93543 A42 1.91299 0.00000 0.00000 0.00002 0.00001 1.91300 A43 1.89251 0.00000 -0.00002 0.00003 0.00001 1.89251 A44 1.89773 0.00003 0.00004 0.00000 0.00004 1.89777 A45 1.90474 0.00000 0.00000 -0.00001 -0.00001 1.90472 A46 1.97234 -0.00002 -0.00001 0.00000 -0.00001 1.97232 A47 1.97468 0.00003 -0.00001 0.00005 0.00004 1.97472 A48 1.90319 0.00000 -0.00002 -0.00001 -0.00002 1.90317 A49 1.80243 -0.00003 0.00000 -0.00003 -0.00003 1.80239 A50 1.89794 0.00001 0.00004 0.00000 0.00004 1.89798 A51 1.94124 0.00001 0.00002 -0.00004 -0.00003 1.94122 A52 1.88532 0.00000 0.00004 -0.00003 0.00001 1.88533 A53 1.94138 0.00001 -0.00002 0.00004 0.00002 1.94140 A54 1.86443 -0.00001 0.00000 0.00000 0.00000 1.86443 A55 1.89079 -0.00002 -0.00001 -0.00002 -0.00003 1.89077 A56 1.93958 0.00001 -0.00002 0.00005 0.00002 1.93960 A57 1.94144 0.00000 -0.00002 0.00000 -0.00002 1.94142 A58 1.83365 0.00001 0.00002 -0.00004 -0.00002 1.83363 A59 1.96630 -0.00002 -0.00003 0.00003 0.00000 1.96630 A60 1.89642 -0.00001 -0.00003 0.00003 -0.00001 1.89642 A61 1.94485 0.00003 0.00004 0.00001 0.00006 1.94490 A62 1.87530 0.00000 0.00002 -0.00004 -0.00002 1.87528 A63 1.90721 -0.00002 0.00000 -0.00004 -0.00004 1.90717 A64 1.85091 0.00003 0.00001 0.00005 0.00007 1.85097 A65 1.92831 0.00000 0.00001 0.00001 0.00001 1.92832 A66 1.91560 0.00000 -0.00002 0.00001 -0.00001 1.91559 A67 1.93088 0.00000 -0.00001 -0.00001 -0.00002 1.93086 A68 1.92924 -0.00001 0.00002 -0.00002 0.00000 1.92923 A69 2.03992 0.00001 -0.00003 0.00001 -0.00002 2.03990 A70 2.10918 0.00008 0.00006 -0.00001 0.00005 2.10922 A71 1.85171 0.00002 -0.00001 0.00003 0.00001 1.85172 A72 1.88360 0.00002 0.00002 0.00001 0.00003 1.88362 A73 2.10084 0.00007 0.00003 0.00001 0.00004 2.10088 A74 2.10875 -0.00003 0.00000 -0.00002 -0.00002 2.10874 A75 2.07241 -0.00004 -0.00003 0.00000 -0.00003 2.07238 A76 2.17282 0.00006 0.00002 0.00002 0.00004 2.17286 A77 1.94327 0.00000 0.00000 0.00001 0.00000 1.94327 A78 1.82728 -0.00001 -0.00002 0.00001 -0.00001 1.82727 A79 1.92956 0.00001 -0.00002 0.00004 0.00001 1.92957 A80 1.90625 0.00000 0.00001 -0.00001 0.00000 1.90625 A81 1.93019 0.00001 0.00003 -0.00002 0.00001 1.93020 A82 1.92473 0.00000 0.00001 -0.00002 -0.00001 1.92473 A83 1.88884 0.00000 0.00001 -0.00001 0.00001 1.88885 A84 1.90521 0.00001 -0.00004 0.00006 0.00002 1.90523 A85 1.92506 -0.00001 0.00003 -0.00005 -0.00002 1.92504 A86 1.92955 0.00000 0.00001 0.00000 0.00001 1.92956 A87 1.81243 0.00001 0.00004 -0.00003 0.00001 1.81244 A88 1.99862 -0.00001 -0.00004 0.00002 -0.00002 1.99860 A89 1.92292 0.00000 0.00003 -0.00003 -0.00001 1.92291 A90 1.94457 0.00000 -0.00001 0.00000 -0.00001 1.94456 A91 1.93337 0.00001 0.00001 0.00001 0.00003 1.93340 A92 1.81467 -0.00001 -0.00005 0.00003 -0.00002 1.81465 A93 1.87524 -0.00001 -0.00003 0.00002 0.00000 1.87523 A94 1.96807 0.00000 0.00004 -0.00003 0.00001 1.96808 A95 1.96682 -0.00001 0.00001 -0.00004 -0.00003 1.96678 A96 1.88631 0.00000 0.00005 -0.00005 0.00000 1.88631 A97 1.87385 0.00002 0.00001 0.00003 0.00004 1.87389 A98 1.89678 0.00000 -0.00003 0.00003 0.00000 1.89678 A99 1.91452 -0.00001 -0.00005 0.00004 0.00000 1.91451 A100 1.92547 0.00000 0.00001 -0.00002 0.00000 1.92546 A101 1.96572 0.00001 0.00003 -0.00004 -0.00001 1.96572 A102 1.87959 0.00000 -0.00003 0.00005 0.00002 1.87962 A103 1.90370 -0.00002 0.00001 -0.00004 -0.00003 1.90367 A104 1.90105 0.00000 -0.00002 0.00003 0.00001 1.90106 A105 1.94038 0.00000 -0.00002 0.00002 0.00000 1.94037 A106 1.86996 0.00001 0.00003 -0.00001 0.00001 1.86997 A107 1.85968 0.00000 0.00000 -0.00001 -0.00001 1.85966 A108 1.92827 0.00001 -0.00002 0.00004 0.00002 1.92829 A109 1.91291 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0.00002 0.00001 0.01755 D2 -3.12133 0.00000 0.00002 -0.00002 0.00001 -3.12132 D3 3.10555 0.00000 -0.00001 0.00000 -0.00001 3.10554 D4 -0.03332 0.00000 0.00002 -0.00003 -0.00001 -0.03333 D5 -0.32930 0.00000 0.00006 -0.00007 -0.00001 -0.32931 D6 2.86260 0.00000 0.00007 -0.00006 0.00001 2.86262 D7 2.43456 0.00000 0.00015 -0.00022 -0.00007 2.43449 D8 -0.71315 0.00000 0.00016 -0.00037 -0.00021 -0.71336 D9 -0.75563 0.00000 0.00014 -0.00023 -0.00009 -0.75572 D10 2.37984 0.00000 0.00015 -0.00039 -0.00023 2.37961 D11 0.97997 0.00000 -0.00003 0.00003 0.00000 0.97997 D12 -1.10834 0.00000 0.00000 0.00000 0.00000 -1.10834 D13 3.13831 0.00000 -0.00004 0.00003 -0.00001 3.13831 D14 -1.09227 0.00000 -0.00002 0.00003 0.00001 -1.09226 D15 3.10261 0.00000 0.00000 0.00001 0.00001 3.10262 D16 1.06607 0.00000 -0.00004 0.00004 0.00000 1.06608 D17 3.11611 0.00000 -0.00005 0.00002 -0.00002 3.11608 D18 1.02780 0.00000 -0.00002 0.00000 -0.00002 1.02777 D19 -1.00874 -0.00001 -0.00006 0.00003 -0.00003 -1.00876 D20 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-1.71188 D93 0.32436 -0.00001 0.00001 -0.00007 -0.00006 0.32430 D94 -1.66976 0.00001 -0.00001 0.00002 0.00001 -1.66974 D95 0.37901 0.00000 -0.00004 0.00003 -0.00001 0.37900 D96 2.41523 -0.00001 -0.00002 -0.00002 -0.00005 2.41518 D97 1.49204 0.00000 0.00003 -0.00001 0.00002 1.49206 D98 -2.65238 0.00000 0.00003 -0.00005 -0.00002 -2.65239 D99 -0.60926 -0.00001 0.00001 -0.00003 -0.00002 -0.60928 D100 -1.54979 0.00001 0.00007 0.00000 0.00008 -1.54971 D101 0.50837 0.00000 0.00007 -0.00001 0.00006 0.50843 D102 2.64290 0.00000 0.00005 -0.00002 0.00002 2.64293 D103 2.72316 0.00001 0.00008 0.00003 0.00011 2.72327 D104 -1.50188 0.00000 0.00007 0.00003 0.00010 -1.50178 D105 0.63266 0.00000 0.00005 0.00001 0.00006 0.63272 D106 0.66025 0.00001 0.00005 0.00006 0.00011 0.66036 D107 2.71840 0.00000 0.00005 0.00005 0.00009 2.71849 D108 -1.43025 -0.00001 0.00003 0.00003 0.00005 -1.43019 D109 1.57134 0.00000 -0.00006 0.00006 0.00001 1.57134 D110 -0.62503 0.00000 -0.00004 0.00002 -0.00002 -0.62505 D111 -2.70059 -0.00001 -0.00003 0.00000 -0.00003 -2.70061 D112 2.42783 -0.00004 -0.00032 0.00006 -0.00026 2.42757 D113 -1.78640 -0.00005 -0.00034 0.00008 -0.00026 -1.78666 D114 0.35072 -0.00003 -0.00033 0.00009 -0.00023 0.35049 D115 0.02314 0.00001 0.00003 -0.00007 -0.00004 0.02310 D116 -3.06669 0.00001 0.00003 0.00010 0.00013 -3.06657 D117 0.70700 0.00000 -0.00021 0.00023 0.00002 0.70702 D118 2.76466 0.00000 -0.00022 0.00023 0.00001 2.76467 D119 -1.44591 -0.00001 -0.00023 0.00023 0.00000 -1.44591 D120 -2.91167 0.00001 -0.00009 0.00027 0.00018 -2.91149 D121 1.28830 0.00000 -0.00006 0.00023 0.00016 1.28847 D122 -0.83934 0.00000 -0.00008 0.00024 0.00016 -0.83918 D123 1.27050 0.00000 -0.00008 0.00024 0.00015 1.27065 D124 -0.81271 0.00000 -0.00005 0.00019 0.00014 -0.81257 D125 -2.94035 -0.00001 -0.00008 0.00021 0.00014 -2.94022 D126 -0.93984 0.00001 -0.00002 0.00020 0.00018 -0.93966 D127 -3.02304 0.00001 0.00001 0.00016 0.00016 -3.02288 D128 1.13250 0.00000 -0.00002 0.00017 0.00016 1.13266 D129 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D147 -0.53883 0.00000 -0.00008 0.00001 -0.00007 -0.53890 D148 -2.60955 0.00000 -0.00008 0.00003 -0.00005 -2.60960 D149 1.64791 0.00001 -0.00004 0.00000 -0.00003 1.64788 D150 0.55901 0.00000 0.00007 -0.00008 0.00000 0.55900 D151 2.66017 0.00001 0.00010 -0.00010 0.00000 2.66017 D152 -1.63380 0.00000 0.00004 -0.00007 -0.00002 -1.63382 D153 0.89107 0.00000 -0.00009 0.00021 0.00012 0.89119 D154 2.98748 0.00000 -0.00012 0.00026 0.00014 2.98762 D155 -1.27195 0.00001 -0.00010 0.00025 0.00015 -1.27180 D156 2.98128 0.00000 -0.00005 0.00014 0.00010 2.98138 D157 -1.20550 0.00000 -0.00007 0.00019 0.00012 -1.20538 D158 0.81826 0.00000 -0.00005 0.00018 0.00013 0.81839 D159 -1.19551 -0.00001 -0.00008 0.00017 0.00009 -1.19542 D160 0.90090 -0.00001 -0.00010 0.00021 0.00011 0.90101 D161 2.92465 0.00000 -0.00008 0.00020 0.00012 2.92478 D162 2.52351 0.00001 0.00025 -0.00028 -0.00004 2.52347 D163 -1.61703 0.00000 0.00023 -0.00029 -0.00005 -1.61708 D164 0.47190 -0.00001 0.00017 -0.00023 -0.00006 0.47185 D165 -2.24840 0.00000 0.00010 -0.00029 -0.00019 -2.24859 D166 -0.20818 0.00000 0.00009 -0.00028 -0.00019 -0.20837 D167 1.91058 0.00000 0.00010 -0.00030 -0.00021 1.91037 D168 1.95079 0.00000 0.00013 -0.00034 -0.00021 1.95058 D169 -2.29217 -0.00001 0.00012 -0.00034 -0.00022 -2.29239 D170 -0.17341 -0.00001 0.00013 -0.00036 -0.00023 -0.17364 D171 -0.10581 -0.00002 0.00012 -0.00035 -0.00024 -0.10604 D172 1.93442 -0.00002 0.00010 -0.00034 -0.00024 1.93418 D173 -2.23001 -0.00002 0.00011 -0.00037 -0.00025 -2.23026 D174 1.86996 0.00000 -0.00009 0.00008 0.00000 1.86995 D175 -0.30797 0.00000 -0.00012 0.00015 0.00003 -0.30794 D176 -2.38331 -0.00001 -0.00010 0.00011 0.00001 -2.38330 D177 -0.17141 0.00000 0.00012 -0.00022 -0.00010 -0.17152 D178 2.97757 0.00000 -0.00009 0.00022 0.00013 2.97770 D179 1.35497 0.00000 0.00009 -0.00013 -0.00004 1.35493 D180 -2.85672 0.00000 0.00007 -0.00011 -0.00003 -2.85675 D181 -0.78439 0.00000 0.00010 -0.00013 -0.00003 -0.78442 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-7.172304D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 17:20:58 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 -5.398729 -0.470682 0.151900 2 6 0 -3.134639 -0.164235 0.795415 3 6 0 -3.419995 -1.058136 2.005234 4 6 0 -4.821393 -0.736099 2.561231 5 6 0 -5.800629 -0.609265 1.427736 6 1 0 -2.672928 -0.868847 2.778786 7 1 0 -5.107734 -1.565464 3.217095 8 1 0 -6.865049 -0.631351 1.632545 9 1 0 -3.229575 0.902300 1.036016 10 8 0 -4.088684 -0.450628 -0.246828 11 8 0 -1.849807 -0.467737 0.351267 12 8 0 -3.289296 -2.429917 1.644978 13 1 0 -3.983771 -2.639652 0.996744 14 8 0 -4.802252 0.421635 3.400194 15 1 0 -4.909655 1.201532 2.833207 16 6 0 -6.396494 -0.390921 -0.978940 17 8 0 -6.177145 0.484954 -1.977832 18 8 0 -7.373026 -1.103501 -0.994709 19 6 0 -5.292403 1.611153 -1.828945 20 1 0 -4.273733 1.354426 -2.117838 21 1 0 -5.690267 2.378307 -2.495427 22 1 0 -5.290041 1.989218 -0.803220 23 6 0 -0.402018 0.819395 -1.096758 24 6 0 1.046983 -0.786324 0.004677 25 6 0 0.676721 -1.688409 -1.181324 26 6 0 -0.848147 -1.634045 -1.474817 27 6 0 -1.461185 -0.283194 -1.016676 28 1 0 -0.021515 0.847362 -2.131263 29 1 0 0.910358 -2.724561 -0.905663 30 1 0 -0.930858 -1.704647 -2.564516 31 1 0 -2.325389 -0.029659 -1.627132 32 1 0 0.554448 -1.161611 0.908908 33 8 0 0.679752 0.567868 -0.193710 34 8 0 2.437637 -0.841445 0.340970 35 8 0 1.373767 -1.301498 -2.360699 36 1 0 2.239654 -1.754188 -2.324642 37 8 0 -1.544823 -2.726830 -0.927256 38 1 0 -1.828530 -2.480943 -0.024119 39 6 0 -1.014090 2.194694 -0.765225 40 8 0 -0.231531 3.269070 -0.638614 41 8 0 -2.217689 2.333702 -0.668478 42 6 0 1.198591 3.262994 -0.818064 43 1 0 1.490769 2.636816 -1.666266 44 1 0 1.455012 4.301692 -1.033175 45 1 0 1.697518 2.931426 0.093360 46 6 0 4.349590 0.501465 0.822868 47 6 0 6.210132 -0.867061 0.182649 48 6 0 5.710381 -0.539113 -1.246636 49 6 0 4.190625 -0.712722 -1.397731 50 6 0 3.381911 0.043437 -0.282592 51 1 0 4.928636 1.348971 0.441527 52 1 0 6.212135 -1.216739 -1.946018 53 1 0 3.905498 -0.312315 -2.376567 54 1 0 2.858823 0.900877 -0.697930 55 1 0 6.377310 -1.941031 0.285917 56 8 0 5.209800 -0.576617 1.165980 57 8 0 7.418090 -0.230844 0.440457 58 1 0 7.399162 0.606510 -0.059858 59 8 0 6.072601 0.824743 -1.525729 60 1 0 6.304150 0.902306 -2.462697 61 8 0 3.878636 -2.106460 -1.405926 62 1 0 3.461774 -2.284599 -0.540597 63 6 0 3.566489 1.093385 2.005169 64 8 0 3.400694 0.467579 3.174669 65 8 0 3.084627 2.196849 1.851500 66 6 0 3.743831 -0.906954 3.438227 67 1 0 4.819141 -1.015212 3.583301 68 1 0 3.211124 -1.147511 4.360164 69 1 0 3.408390 -1.555271 2.629255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958571 0.0471043 0.0461762 Leave Link 202 at Tue Feb 4 17:20:58 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 5220.6535472082 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 17:20:58 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:21:00 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 17:21:00 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_Geom2-160211/Gau-114977.chk" B after Tr= -0.000024 -0.000034 0.000074 Rot= 1.000000 -0.000005 0.000001 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 17:21:01 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= -2172.16134967135 DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16134967135 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.365 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.07D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 E= -2172.16135041722 Delta-E= -0.000000745871 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16135041722 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.105D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=1.64D-05 DE=-7.46D-07 OVMax= 2.14D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.06D+00 E= -2172.16135041845 Delta-E= -0.000000001228 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16135041845 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.615D+00 0.430D+00 Coeff: -0.449D-01 0.615D+00 0.430D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.15D-05 DE=-1.23D-09 OVMax= 1.74D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.52D-08 CP: 1.00D+00 1.08D+00 4.96D-01 E= -2172.16135042825 Delta-E= -0.000000009806 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16135042825 IErMin= 4 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.200D+00 0.222D+00 0.594D+00 Coeff: -0.165D-01 0.200D+00 0.222D+00 0.594D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=5.54D-06 DE=-9.81D-09 OVMax= 6.32D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.08D+00 5.28D-01 7.02D-01 E= -2172.16135042833 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16135042833 IErMin= 5 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.691D-01 0.103D+00 0.396D+00 0.438D+00 Coeff: -0.622D-02 0.691D-01 0.103D+00 0.396D+00 0.438D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.27D-06 DE=-7.91D-11 OVMax= 2.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.74D-01 5.81D-01 E= -2172.16135042854 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16135042854 IErMin= 6 ErrMin= 9.79D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03 0.321D-02 0.184D-01 0.113D+00 0.222D+00 0.645D+00 Coeff: -0.595D-03 0.321D-02 0.184D-01 0.113D+00 0.222D+00 0.645D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=3.93D-07 DE=-2.08D-10 OVMax= 6.28D-07 SCF Done: E(RB3LYP) = -2172.16135043 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0087 KE= 2.153507426987D+03 PE=-1.552816445985D+04 EE= 5.981842135223D+03 Leave Link 502 at Tue Feb 4 17:22:17 2014, MaxMem= 1048576000 cpu: 611.2 (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 17:22:18 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 17:22:18 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 17:22:56 2014, MaxMem= 1048576000 cpu: 306.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38253361D+00 3.81712547D-01-1.28307704D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008033 0.000002313 0.000006556 2 6 0.000000845 -0.000002288 0.000008645 3 6 -0.000001668 -0.000005090 -0.000000390 4 6 0.000002203 -0.000001760 0.000000519 5 6 0.000001895 0.000001416 -0.000000995 6 1 0.000001758 0.000002557 0.000001999 7 1 -0.000000650 -0.000003299 0.000001106 8 1 -0.000001090 -0.000002914 0.000001574 9 1 0.000002791 -0.000002506 0.000002578 10 8 -0.000003484 -0.000001927 -0.000008277 11 8 0.000003700 0.000005051 0.000010771 12 8 -0.000003514 0.000002086 0.000001730 13 1 -0.000002189 -0.000001092 -0.000001980 14 8 0.000001944 -0.000003142 -0.000002821 15 1 0.000000351 -0.000001412 0.000001360 16 6 0.000016377 -0.000011730 -0.000007952 17 8 -0.000009596 0.000001881 0.000002778 18 8 -0.000004098 0.000005254 0.000002552 19 6 0.000000731 0.000003575 0.000005478 20 1 0.000000776 -0.000001409 -0.000001411 21 1 0.000000157 0.000000588 -0.000000505 22 1 -0.000002678 -0.000000755 0.000002117 23 6 -0.000003252 -0.000009424 0.000015703 24 6 0.000000980 -0.000000029 0.000009273 25 6 -0.000016595 -0.000005588 0.000024250 26 6 0.000002968 -0.000013532 -0.000000018 27 6 0.000000935 0.000004976 -0.000009823 28 1 0.000001507 0.000001950 -0.000000881 29 1 -0.000000227 -0.000002265 -0.000003779 30 1 -0.000001239 0.000003999 -0.000004086 31 1 0.000001974 0.000002788 -0.000001730 32 1 -0.000003673 -0.000002817 0.000001706 33 8 -0.000002736 0.000002177 -0.000006042 34 8 0.000001810 0.000003738 -0.000011894 35 8 0.000016305 0.000000617 -0.000017697 36 1 0.000008300 0.000004958 -0.000000737 37 8 0.000011127 0.000009738 -0.000002210 38 1 0.000001831 -0.000004084 -0.000001532 39 6 0.000003285 0.000001557 -0.000022387 40 8 -0.000008579 0.000003881 0.000006322 41 8 0.000002186 0.000008321 0.000009458 42 6 0.000006481 -0.000001090 0.000002605 43 1 -0.000001293 -0.000000654 -0.000001633 44 1 -0.000003092 0.000000565 0.000001886 45 1 -0.000000667 0.000000967 0.000006985 46 6 -0.000012887 0.000006124 0.000000453 47 6 -0.000000227 0.000005116 0.000004473 48 6 0.000009085 -0.000007128 -0.000004063 49 6 -0.000005698 -0.000001656 -0.000000185 50 6 -0.000000174 -0.000002355 0.000001210 51 1 0.000000450 0.000000482 0.000000166 52 1 -0.000005560 0.000002444 -0.000003561 53 1 -0.000002607 0.000004232 -0.000003600 54 1 0.000002890 -0.000001503 0.000001498 55 1 -0.000001822 0.000001431 0.000005335 56 8 -0.000003300 -0.000014628 0.000001085 57 8 0.000012572 -0.000004731 0.000004383 58 1 -0.000005743 0.000001581 -0.000001913 59 8 -0.000005497 0.000006246 -0.000012553 60 1 0.000000204 0.000004760 0.000001434 61 8 -0.000003501 0.000001030 -0.000008236 62 1 -0.000004234 0.000002306 0.000003768 63 6 0.000037633 0.000016367 0.000006127 64 8 -0.000005490 -0.000006528 -0.000001409 65 8 -0.000017932 -0.000007164 -0.000004600 66 6 -0.000006736 0.000003268 -0.000005138 67 1 0.000003032 0.000000204 -0.000001584 68 1 -0.000000170 -0.000002782 0.000000359 69 1 0.000000848 -0.000003265 -0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037633 RMS 0.000006516 Leave Link 716 at Tue Feb 4 17:22:56 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 0.000035471 RMS 0.000005491 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 = .54909D-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= -5.47D-08 DEPred=-7.17D-08 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.67D-03 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 Eigenvalues --- 0.00199 0.00281 0.00332 0.00450 0.00527 Eigenvalues --- 0.00551 0.00568 0.00794 0.00807 0.00973 Eigenvalues --- 0.01050 0.01065 0.01150 0.01153 0.01176 Eigenvalues --- 0.01190 0.01266 0.01278 0.01293 0.01348 Eigenvalues --- 0.01369 0.01403 0.01431 0.01449 0.01602 Eigenvalues --- 0.01763 0.01792 0.01817 0.02063 0.02306 Eigenvalues --- 0.02389 0.02634 0.02878 0.03031 0.03229 Eigenvalues --- 0.03549 0.03656 0.04285 0.04331 0.04419 Eigenvalues --- 0.04454 0.04574 0.04655 0.04753 0.04815 Eigenvalues --- 0.04892 0.04932 0.05162 0.05254 0.05335 Eigenvalues --- 0.05620 0.05689 0.05861 0.05973 0.06064 Eigenvalues --- 0.06228 0.06308 0.06441 0.06639 0.06667 Eigenvalues --- 0.06784 0.06939 0.06960 0.07125 0.07431 Eigenvalues --- 0.07591 0.07648 0.08013 0.08146 0.08890 Eigenvalues --- 0.09202 0.09467 0.09956 0.10037 0.10068 Eigenvalues --- 0.10413 0.10611 0.10718 0.10729 0.11299 Eigenvalues --- 0.12050 0.12780 0.12999 0.13901 0.14488 Eigenvalues --- 0.15419 0.15886 0.15964 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 --- 0.16038 0.16086 0.16394 0.16756 0.17037 Eigenvalues --- 0.17372 0.17673 0.18385 0.19039 0.19301 Eigenvalues --- 0.19621 0.19739 0.19929 0.20230 0.20719 Eigenvalues --- 0.21083 0.23522 0.23852 0.24714 0.24974 Eigenvalues --- 0.24981 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25376 0.25633 0.26225 Eigenvalues --- 0.26649 0.27090 0.27541 0.27764 0.27962 Eigenvalues --- 0.28263 0.28439 0.28524 0.28638 0.31284 Eigenvalues --- 0.31324 0.31809 0.33385 0.33934 0.33978 Eigenvalues --- 0.34142 0.34177 0.34190 0.34209 0.34234 Eigenvalues --- 0.34263 0.34378 0.34453 0.34546 0.34605 Eigenvalues --- 0.34619 0.34650 0.34666 0.34689 0.34822 Eigenvalues --- 0.34837 0.34931 0.35042 0.35128 0.35499 Eigenvalues --- 0.36263 0.37580 0.38346 0.38597 0.38972 Eigenvalues --- 0.39473 0.39534 0.39797 0.40007 0.40223 Eigenvalues --- 0.40928 0.41034 0.41213 0.41531 0.41795 Eigenvalues --- 0.42348 0.44523 0.47152 0.47338 0.48753 Eigenvalues --- 0.50752 0.51739 0.51908 0.52237 0.52775 Eigenvalues --- 0.53340 0.53616 0.53810 0.54132 0.55303 Eigenvalues --- 0.55988 0.58365 0.59622 0.97434 0.98149 Eigenvalues --- 1.00422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.04529050D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -6.93D-08 SmlDif= 1.00D-05 RMS Error= 0.1115387427D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44077 0.13136 0.06016 0.07468 0.29302 Iteration 1 RMS(Cart)= 0.00025639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.68D-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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58803 0.00000 0.00001 -0.00001 0.00000 2.58803 R3 2.85386 0.00000 -0.00001 0.00001 0.00001 2.85386 R4 2.89329 0.00000 0.00000 0.00001 0.00000 2.89329 R5 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R6 2.72441 0.00001 0.00003 -0.00003 0.00000 2.72441 R7 2.63220 0.00001 0.00000 0.00001 0.00001 2.63221 R8 2.91334 0.00000 0.00000 0.00000 -0.00001 2.91333 R9 2.06346 0.00000 0.00001 -0.00001 0.00000 2.06346 R10 2.69155 0.00000 -0.00002 0.00002 0.00000 2.69155 R11 2.84076 0.00000 0.00000 0.00000 0.00000 2.84075 R12 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R13 2.70209 0.00000 -0.00001 0.00001 0.00000 2.70209 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70986 0.00002 0.00003 -0.00003 0.00000 2.70987 R16 1.83847 0.00000 0.00000 0.00000 0.00000 1.83848 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54451 0.00000 0.00000 0.00000 0.00000 2.54451 R19 2.28464 0.00000 0.00000 0.00000 0.00000 2.28464 R20 2.72098 0.00000 0.00002 -0.00002 -0.00001 2.72098 R21 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R22 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R23 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R24 2.89316 0.00000 -0.00002 0.00002 0.00000 2.89317 R25 2.08364 0.00000 0.00001 -0.00001 0.00000 2.08364 R26 2.70501 -0.00001 -0.00001 0.00001 0.00000 2.70501 R27 2.91287 0.00001 0.00001 0.00000 0.00001 2.91289 R28 2.90148 -0.00001 0.00000 0.00000 0.00000 2.90148 R29 2.07101 0.00000 0.00001 0.00000 0.00000 2.07101 R30 2.67785 0.00000 0.00001 -0.00001 0.00000 2.67785 R31 2.70571 -0.00002 -0.00002 0.00003 0.00000 2.70571 R32 2.93627 -0.00001 -0.00003 0.00002 0.00000 2.93626 R33 2.07370 0.00000 0.00000 0.00001 0.00000 2.07370 R34 2.69012 0.00003 0.00007 -0.00007 -0.00001 2.69011 R35 2.93395 0.00001 0.00001 0.00001 0.00002 2.93398 R36 2.06946 0.00000 0.00001 0.00000 0.00000 2.06946 R37 2.65865 -0.00001 -0.00002 0.00002 0.00000 2.65865 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71457 -0.00001 -0.00002 0.00002 0.00000 2.71457 R40 1.84767 0.00001 0.00001 -0.00001 0.00000 1.84767 R41 1.84827 0.00000 -0.00001 0.00001 0.00000 1.84827 R42 2.52313 0.00000 -0.00001 0.00001 0.00000 2.52313 R43 2.29688 0.00000 0.00000 0.00000 0.00000 2.29688 R44 2.72375 0.00000 0.00002 -0.00003 -0.00001 2.72375 R45 2.06743 0.00000 0.00000 0.00001 0.00000 2.06743 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R48 2.90811 -0.00001 0.00000 0.00000 -0.00001 2.90810 R49 2.06921 0.00000 0.00000 0.00000 0.00000 2.06922 R50 2.68577 0.00001 0.00003 -0.00004 -0.00001 2.68576 R51 2.90394 -0.00001 -0.00003 0.00002 0.00000 2.90394 R52 2.92765 0.00002 0.00002 0.00001 0.00003 2.92767 R53 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R54 2.70697 0.00000 -0.00001 0.00002 0.00001 2.70698 R55 2.62556 0.00000 0.00002 -0.00002 0.00000 2.62556 R56 2.90467 0.00000 0.00002 -0.00002 0.00000 2.90466 R57 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R58 2.71832 0.00001 0.00001 0.00000 0.00001 2.71832 R59 2.96954 -0.00001 0.00002 -0.00004 -0.00001 2.96952 R60 2.06987 0.00000 0.00001 -0.00001 0.00000 2.06987 R61 2.69901 0.00000 -0.00001 0.00001 0.00000 2.69901 R62 2.05392 0.00000 0.00000 0.00000 -0.00001 2.05392 R63 1.84365 0.00000 0.00000 0.00000 0.00000 1.84365 R64 1.82976 0.00000 0.00000 0.00000 0.00000 1.82976 R65 1.84604 0.00001 0.00001 -0.00002 0.00000 1.84604 R66 2.52606 0.00000 0.00000 0.00000 0.00000 2.52605 R67 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R68 2.72314 0.00000 0.00000 0.00000 0.00000 2.72314 R69 2.06063 0.00000 0.00001 -0.00001 0.00000 2.06063 R70 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R71 2.05908 0.00000 0.00000 0.00001 0.00000 2.05909 A1 2.16953 0.00000 0.00000 -0.00001 0.00000 2.16953 A2 2.11577 0.00000 0.00000 -0.00001 -0.00001 2.11577 A3 1.99677 0.00000 -0.00001 0.00001 0.00001 1.99678 A4 1.95847 0.00000 0.00000 -0.00002 -0.00002 1.95845 A5 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A6 1.87199 0.00001 0.00001 0.00000 0.00002 1.87201 A7 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A8 1.94063 0.00000 -0.00001 -0.00001 -0.00002 1.94061 A9 1.91411 0.00000 0.00000 0.00003 0.00002 1.91413 A10 1.90968 0.00000 -0.00001 0.00000 -0.00001 1.90968 A11 1.90822 0.00000 -0.00001 0.00002 0.00000 1.90823 A12 1.92340 0.00000 0.00001 -0.00001 0.00000 1.92341 A13 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A14 1.95608 -0.00001 -0.00001 0.00000 -0.00001 1.95607 A15 1.85809 0.00000 0.00002 -0.00001 0.00001 1.85810 A16 1.91540 0.00000 -0.00001 0.00000 0.00000 1.91540 A17 1.87065 0.00000 0.00000 0.00000 0.00000 1.87066 A18 1.94826 0.00000 0.00001 -0.00002 -0.00001 1.94825 A19 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A20 1.96364 0.00000 0.00000 0.00000 0.00000 1.96364 A21 1.83922 0.00000 0.00000 0.00001 0.00001 1.83923 A22 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A23 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 A24 2.08907 0.00000 0.00000 -0.00001 0.00000 2.08906 A25 2.01025 0.00000 0.00000 0.00000 0.00000 2.01025 A26 2.12482 0.00001 -0.00001 0.00002 0.00001 2.12484 A27 1.88668 0.00000 -0.00001 0.00001 0.00000 1.88669 A28 1.88230 0.00000 0.00001 -0.00001 0.00000 1.88230 A29 2.07399 0.00001 0.00000 0.00002 0.00002 2.07401 A30 2.10865 0.00000 0.00000 -0.00001 -0.00001 2.10864 A31 2.10053 -0.00001 0.00000 -0.00002 -0.00001 2.10052 A32 2.13195 0.00000 -0.00004 0.00006 0.00002 2.13197 A33 1.94205 0.00000 -0.00002 0.00002 0.00000 1.94205 A34 1.83657 0.00000 0.00000 -0.00001 0.00000 1.83656 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1.94140 A54 1.86443 0.00000 0.00000 0.00000 0.00000 1.86442 A55 1.89077 0.00001 0.00001 -0.00001 0.00000 1.89077 A56 1.93960 0.00000 -0.00003 0.00003 0.00000 1.93960 A57 1.94142 0.00000 0.00000 0.00001 0.00000 1.94143 A58 1.83363 0.00000 0.00002 -0.00004 -0.00001 1.83362 A59 1.96630 -0.00001 -0.00002 0.00001 -0.00002 1.96629 A60 1.89642 0.00000 -0.00002 0.00001 -0.00001 1.89641 A61 1.94490 0.00001 0.00000 0.00004 0.00004 1.94494 A62 1.87528 0.00000 0.00002 -0.00004 -0.00001 1.87526 A63 1.90717 0.00000 0.00002 -0.00005 -0.00003 1.90714 A64 1.85097 0.00000 -0.00003 0.00008 0.00005 1.85103 A65 1.92832 0.00000 0.00000 0.00002 0.00002 1.92834 A66 1.91559 0.00000 -0.00001 0.00000 -0.00001 1.91558 A67 1.93086 0.00000 0.00000 -0.00003 -0.00002 1.93084 A68 1.92923 0.00000 0.00001 -0.00002 -0.00001 1.92923 A69 2.03990 0.00000 -0.00001 0.00002 0.00001 2.03991 A70 2.10922 -0.00002 0.00001 -0.00001 0.00000 2.10923 A71 1.85172 0.00001 -0.00002 0.00004 0.00002 1.85175 A72 1.88362 0.00001 0.00000 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-0.00018 0.00001 -2.24858 D166 -0.20837 0.00000 0.00018 -0.00019 -0.00001 -0.20838 D167 1.91037 0.00000 0.00019 -0.00019 0.00000 1.91038 D168 1.95058 0.00000 0.00022 -0.00025 -0.00002 1.95056 D169 -2.29239 0.00000 0.00021 -0.00025 -0.00004 -2.29243 D170 -0.17364 0.00000 0.00023 -0.00025 -0.00003 -0.17367 D171 -0.10604 0.00000 0.00023 -0.00024 -0.00001 -0.10605 D172 1.93418 0.00000 0.00022 -0.00025 -0.00003 1.93415 D173 -2.23026 0.00001 0.00023 -0.00025 -0.00002 -2.23028 D174 1.86995 0.00000 -0.00005 0.00010 0.00005 1.87000 D175 -0.30794 0.00000 -0.00009 0.00016 0.00007 -0.30788 D176 -2.38330 0.00000 -0.00007 0.00014 0.00007 -2.38323 D177 -0.17152 0.00001 0.00012 0.00005 0.00017 -0.17135 D178 2.97770 -0.00001 -0.00010 -0.00014 -0.00024 2.97746 D179 1.35493 0.00000 0.00008 -0.00012 -0.00004 1.35489 D180 -2.85675 0.00000 0.00007 -0.00010 -0.00003 -2.85678 D181 -0.78442 0.00000 0.00008 -0.00011 -0.00003 -0.78445 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.254435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3448 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3695 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5102 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4417 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5417 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0919 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4243 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4299 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.434 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9729 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9702 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3465 -DE/DX = 0.0 ! ! R19 R(16,18) 1.209 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4399 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0895 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0932 -DE/DX = 0.0 ! ! R24 R(23,27) 1.531 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1026 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4314 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5414 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5354 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0959 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4171 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4318 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5538 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0974 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4236 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5526 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4069 -DE/DX = 0.0 ! ! R38 R(27,31) 1.088 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4365 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9777 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9781 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3352 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2155 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4413 -DE/DX = 0.0 ! ! R45 R(42,43) 1.094 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0907 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5389 -DE/DX = 0.0 ! ! R49 R(46,51) 1.095 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4212 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5367 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5492 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0918 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4325 -DE/DX = 0.0 ! ! R55 R(47,57) 1.3894 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5371 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0955 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4385 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5714 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0953 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4283 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0869 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9756 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9683 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9769 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3367 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2139 -DE/DX = 0.0 ! ! R68 R(64,66) 1.441 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0904 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0916 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0896 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.3048 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.2248 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.4065 -DE/DX = 0.0 ! ! A4 A(3,2,9) 112.2121 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.3858 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.2574 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.1156 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.1897 -DE/DX = 0.0 ! ! A9 A(10,2,11) 109.6703 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4168 -DE/DX = 0.0 ! ! A11 A(2,3,6) 109.3331 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.2029 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.2819 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0749 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.4609 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7444 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.1806 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.6271 -DE/DX = 0.0 ! ! A19 A(5,4,7) 110.1851 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5083 -DE/DX = 0.0 ! ! A21 A(7,4,14) 105.3797 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.9632 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3418 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.6948 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.1788 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.7434 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0989 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8478 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.8307 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.8167 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.3516 -DE/DX = 0.0 ! ! A32 A(16,17,19) 122.1516 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.271 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.2274 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6445 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.1552 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1634 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3111 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.8232 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.3016 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.8917 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.6067 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.433 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.7341 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.1326 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.0058 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.143 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0437 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.2696 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.7461 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.2235 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0214 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.2341 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.8238 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.3329 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.1308 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2354 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.0593 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6608 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.6566 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.4347 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.4455 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.2727 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.053 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4847 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.7553 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.6303 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.537 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.8779 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.8497 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.0958 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.9236 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.3716 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.8217 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.7386 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.4956 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.3413 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.6947 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.5564 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.22 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.5922 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2787 -DE/DX = 0.0 ! ! A83 A(50,46,51) 108.2232 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.1619 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.2965 -DE/DX = 0.0 ! ! A86 A(51,46,56) 110.5556 -DE/DX = 0.0 ! ! A87 A(51,46,63) 103.8451 -DE/DX = 0.0 ! ! A88 A(56,46,63) 114.5116 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.1746 -DE/DX = 0.0 ! ! A90 A(48,47,56) 111.4151 -DE/DX = 0.0 ! ! A91 A(48,47,57) 110.7757 -DE/DX = 0.0 ! ! A92 A(55,47,56) 103.9719 -DE/DX = 0.0 ! ! A93 A(55,47,57) 107.443 -DE/DX = 0.0 ! ! A94 A(56,47,57) 112.7628 -DE/DX = 0.0 ! ! A95 A(47,48,49) 112.6884 -DE/DX = 0.0 ! ! A96 A(47,48,52) 108.0776 -DE/DX = 0.0 ! ! A97 A(47,48,59) 107.3658 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.6773 -DE/DX = 0.0 ! ! A99 A(49,48,59) 109.6934 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.321 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.6272 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.694 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.0722 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9229 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.1753 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.1416 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.5509 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.4828 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6016 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.2307 -DE/DX = 0.0 ! ! A111 A(46,50,54) 110.0189 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.8619 -DE/DX = 0.0 ! ! A113 A(46,56,47) 114.2514 -DE/DX = 0.0 ! ! A114 A(47,57,58) 106.3194 -DE/DX = 0.0 ! ! A115 A(48,59,60) 108.8999 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.4311 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.7795 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.0684 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.1507 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.2427 -DE/DX = 0.0 ! ! A121 A(64,66,67) 110.7228 -DE/DX = 0.0 ! ! A122 A(64,66,68) 104.3868 -DE/DX = 0.0 ! ! A123 A(64,66,69) 111.0048 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.3034 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.0771 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.2237 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 1.0053 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.8385 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.9341 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.9097 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -18.868 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 164.0158 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 139.4861 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -40.8727 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -43.2995 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 136.3416 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 56.1481 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -63.5032 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.8116 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -62.5819 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 177.7668 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 61.0817 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.5385 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 58.8871 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.798 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 49.1738 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -72.6753 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.5461 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 152.9593 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -84.0167 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 34.2633 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.2381 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 163.8883 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -81.201 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 163.9209 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -76.4289 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 38.4819 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -78.3155 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 41.3348 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 156.2455 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -65.1497 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 56.9564 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 176.3887 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.0497 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 164.7921 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -132.8457 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 46.9961 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 109.8826 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -70.2756 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 86.4249 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -37.4697 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -157.5598 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 113.8233 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -127.9336 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -8.1197 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.6054 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.7517 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 90.1947 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -150.5187 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -32.0454 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 172.4039 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 56.5014 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -65.7408 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 52.1595 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -63.743 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 174.0148 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -69.0263 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 175.0712 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.8289 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 35.029 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -84.1566 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 157.4681 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 172.8182 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -10.2197 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -68.9815 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 107.9806 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 50.1315 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -132.9065 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 63.5789 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -53.3476 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -175.5642 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -57.9217 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -174.8482 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 62.9352 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 177.9407 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 61.0141 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -61.2024 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 25.1813 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -96.3695 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 151.6944 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 88.809 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -153.3502 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -37.625 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 26.8774 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 144.2617 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -99.0738 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 144.5324 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -98.0833 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 18.5812 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -95.6693 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 21.715 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 138.3795 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 85.4888 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -151.971 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -34.9094 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -88.7918 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 29.1308 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 151.4285 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 156.0319 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -86.0455 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 36.2522 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 37.8357 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 155.7583 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -81.944 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 90.0313 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -35.8125 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -154.7338 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 139.0893 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -102.3683 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.0816 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 1.3234 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -175.7012 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.5091 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 158.4037 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -82.8445 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -166.8163 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 73.8238 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -48.0812 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 72.8029 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -46.5569 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -168.462 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -53.8384 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -173.1983 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 64.8966 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 73.1832 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -45.7559 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -162.6195 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 106.26 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -74.1688 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -137.9834 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 41.5879 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -17.3316 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 162.2397 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 84.4712 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -35.6339 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -154.6358 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -30.3892 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.4943 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 90.5038 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -156.7812 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 83.1137 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.8882 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -30.8769 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.5189 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 94.4164 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 32.0286 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) 152.4163 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) -93.611 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 51.0614 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.1778 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.8689 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.8204 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.0631 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.8901 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -68.4924 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 51.624 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 167.5773 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 144.5842 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) -92.6518 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) 27.0347 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -128.8347 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -11.9389 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 109.4564 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 111.7599 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -131.3443 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -9.949 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -6.0757 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 110.8201 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -127.7845 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 107.1403 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -17.6439 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -136.5532 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -9.8273 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 170.6099 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) 77.6317 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -163.6798 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) -44.9441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 68 0.001 Angstoms. Leave Link 103 at Tue Feb 4 17:22:57 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 -5.398729 -0.470682 0.151900 2 6 0 -3.134639 -0.164235 0.795415 3 6 0 -3.419995 -1.058136 2.005234 4 6 0 -4.821393 -0.736099 2.561231 5 6 0 -5.800629 -0.609265 1.427736 6 1 0 -2.672928 -0.868847 2.778786 7 1 0 -5.107734 -1.565464 3.217095 8 1 0 -6.865049 -0.631351 1.632545 9 1 0 -3.229575 0.902300 1.036016 10 8 0 -4.088684 -0.450628 -0.246828 11 8 0 -1.849807 -0.467737 0.351267 12 8 0 -3.289296 -2.429917 1.644978 13 1 0 -3.983771 -2.639652 0.996744 14 8 0 -4.802252 0.421635 3.400194 15 1 0 -4.909655 1.201532 2.833207 16 6 0 -6.396494 -0.390921 -0.978940 17 8 0 -6.177145 0.484954 -1.977832 18 8 0 -7.373026 -1.103501 -0.994709 19 6 0 -5.292403 1.611153 -1.828945 20 1 0 -4.273733 1.354426 -2.117838 21 1 0 -5.690267 2.378307 -2.495427 22 1 0 -5.290041 1.989218 -0.803220 23 6 0 -0.402018 0.819395 -1.096758 24 6 0 1.046983 -0.786324 0.004677 25 6 0 0.676721 -1.688409 -1.181324 26 6 0 -0.848147 -1.634045 -1.474817 27 6 0 -1.461185 -0.283194 -1.016676 28 1 0 -0.021515 0.847362 -2.131263 29 1 0 0.910358 -2.724561 -0.905663 30 1 0 -0.930858 -1.704647 -2.564516 31 1 0 -2.325389 -0.029659 -1.627132 32 1 0 0.554448 -1.161611 0.908908 33 8 0 0.679752 0.567868 -0.193710 34 8 0 2.437637 -0.841445 0.340970 35 8 0 1.373767 -1.301498 -2.360699 36 1 0 2.239654 -1.754188 -2.324642 37 8 0 -1.544823 -2.726830 -0.927256 38 1 0 -1.828530 -2.480943 -0.024119 39 6 0 -1.014090 2.194694 -0.765225 40 8 0 -0.231531 3.269070 -0.638614 41 8 0 -2.217689 2.333702 -0.668478 42 6 0 1.198591 3.262994 -0.818064 43 1 0 1.490769 2.636816 -1.666266 44 1 0 1.455012 4.301692 -1.033175 45 1 0 1.697518 2.931426 0.093360 46 6 0 4.349590 0.501465 0.822868 47 6 0 6.210132 -0.867061 0.182649 48 6 0 5.710381 -0.539113 -1.246636 49 6 0 4.190625 -0.712722 -1.397731 50 6 0 3.381911 0.043437 -0.282592 51 1 0 4.928636 1.348971 0.441527 52 1 0 6.212135 -1.216739 -1.946018 53 1 0 3.905498 -0.312315 -2.376567 54 1 0 2.858823 0.900877 -0.697930 55 1 0 6.377310 -1.941031 0.285917 56 8 0 5.209800 -0.576617 1.165980 57 8 0 7.418090 -0.230844 0.440457 58 1 0 7.399162 0.606510 -0.059858 59 8 0 6.072601 0.824743 -1.525729 60 1 0 6.304150 0.902306 -2.462697 61 8 0 3.878636 -2.106460 -1.405926 62 1 0 3.461774 -2.284599 -0.540597 63 6 0 3.566489 1.093385 2.005169 64 8 0 3.400694 0.467579 3.174669 65 8 0 3.084627 2.196849 1.851500 66 6 0 3.743831 -0.906954 3.438227 67 1 0 4.819141 -1.015212 3.583301 68 1 0 3.211124 -1.147511 4.360164 69 1 0 3.408390 -1.555271 2.629255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958571 0.0471043 0.0461762 Leave Link 202 at Tue Feb 4 17:22:57 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 -- -19.21245 -19.20621 -19.19970 -19.19681 -19.19574 Alpha occ. eigenvalues -- -19.19462 -19.18983 -19.18741 -19.18726 -19.17442 Alpha occ. eigenvalues -- -19.17401 -19.16336 -19.16324 -19.15820 -19.15085 Alpha occ. eigenvalues -- -19.14299 -19.14198 -19.13662 -10.33700 -10.32958 Alpha occ. eigenvalues -- -10.32615 -10.31592 -10.30985 -10.30476 -10.28192 Alpha occ. eigenvalues -- -10.27880 -10.27364 -10.27236 -10.27138 -10.26664 Alpha occ. eigenvalues -- -10.26579 -10.26070 -10.25567 -10.25007 -10.24986 Alpha occ. eigenvalues -- -10.24852 -10.24675 -10.24191 -10.21123 -1.12419 Alpha occ. eigenvalues -- -1.11668 -1.10780 -1.10262 -1.09917 -1.09090 Alpha occ. eigenvalues -- -1.06656 -1.06084 -1.05832 -1.04626 -1.03663 Alpha occ. eigenvalues -- -1.03319 -1.03181 -1.03078 -1.02416 -1.02135 Alpha occ. eigenvalues -- -1.01956 -1.01630 -0.82311 -0.81569 -0.81323 Alpha occ. eigenvalues -- -0.78851 -0.77721 -0.77083 -0.74062 -0.73290 Alpha occ. eigenvalues -- -0.73187 -0.70315 -0.69640 -0.68560 -0.67916 Alpha occ. eigenvalues -- -0.66578 -0.64893 -0.62142 -0.61234 -0.60242 Alpha occ. eigenvalues -- -0.58157 -0.57726 -0.57530 -0.56825 -0.56065 Alpha occ. eigenvalues -- -0.55545 -0.55272 -0.54483 -0.54036 -0.53725 Alpha occ. eigenvalues -- -0.53314 -0.53007 -0.52476 -0.51497 -0.51441 Alpha occ. eigenvalues -- -0.50966 -0.50396 -0.50054 -0.49048 -0.48666 Alpha occ. eigenvalues -- -0.48537 -0.47991 -0.47688 -0.47640 -0.47294 Alpha occ. eigenvalues -- -0.47158 -0.46542 -0.46100 -0.45779 -0.45120 Alpha occ. eigenvalues -- -0.44872 -0.43861 -0.43258 -0.42931 -0.42558 Alpha occ. eigenvalues -- -0.42077 -0.42051 -0.41654 -0.41097 -0.40787 Alpha occ. eigenvalues -- -0.40397 -0.39524 -0.39232 -0.38483 -0.38263 Alpha occ. eigenvalues -- -0.37831 -0.37330 -0.36951 -0.36439 -0.36394 Alpha occ. eigenvalues -- -0.36079 -0.35664 -0.35152 -0.34911 -0.34396 Alpha occ. eigenvalues -- -0.33986 -0.33457 -0.33104 -0.32687 -0.31875 Alpha occ. eigenvalues -- -0.31357 -0.30981 -0.30772 -0.30191 -0.29872 Alpha occ. eigenvalues -- -0.29626 -0.29367 -0.29236 -0.28625 -0.28108 Alpha occ. eigenvalues -- -0.27921 -0.27329 -0.27098 -0.25894 -0.25585 Alpha virt. eigenvalues -- -0.04826 -0.01691 -0.00198 0.01688 0.03584 Alpha virt. eigenvalues -- 0.03880 0.05526 0.06020 0.06938 0.07631 Alpha virt. eigenvalues -- 0.08569 0.08770 0.09285 0.09979 0.10359 Alpha virt. eigenvalues -- 0.10560 0.11082 0.11099 0.11816 0.11911 Alpha virt. eigenvalues -- 0.12231 0.12647 0.12784 0.13296 0.13601 Alpha virt. eigenvalues -- 0.13890 0.14143 0.14506 0.14942 0.15063 Alpha virt. eigenvalues -- 0.15159 0.15480 0.15848 0.15999 0.16421 Alpha virt. eigenvalues -- 0.16696 0.17258 0.17421 0.18054 0.18267 Alpha virt. eigenvalues -- 0.18551 0.18648 0.18994 0.19266 0.19397 Alpha virt. eigenvalues -- 0.20014 0.20208 0.20799 0.21159 0.22091 Alpha virt. eigenvalues -- 0.22372 0.23205 0.23580 0.23793 0.24180 Alpha virt. eigenvalues -- 0.24608 0.25410 0.25716 0.26469 0.27347 Alpha virt. eigenvalues -- 0.28780 0.29244 0.30220 0.31608 0.31794 Alpha virt. eigenvalues -- 0.32330 0.32760 0.34853 0.35419 0.36552 Alpha virt. eigenvalues -- 0.37129 0.38532 0.39930 0.41030 0.41496 Alpha virt. eigenvalues -- 0.45855 0.47655 0.48138 0.48712 0.48761 Alpha virt. eigenvalues -- 0.49195 0.50193 0.51047 0.51473 0.51998 Alpha virt. eigenvalues -- 0.52467 0.52995 0.53503 0.53833 0.54213 Alpha virt. eigenvalues -- 0.54832 0.55400 0.55863 0.56274 0.56531 Alpha virt. eigenvalues -- 0.56564 0.57022 0.57392 0.57419 0.58142 Alpha virt. eigenvalues -- 0.58560 0.58840 0.59763 0.59972 0.60186 Alpha virt. eigenvalues -- 0.60625 0.60890 0.61646 0.62049 0.62564 Alpha virt. eigenvalues -- 0.62870 0.63482 0.64126 0.64325 0.65155 Alpha virt. eigenvalues -- 0.66172 0.67103 0.67201 0.68000 0.68058 Alpha virt. eigenvalues -- 0.69080 0.69398 0.70295 0.70807 0.71289 Alpha virt. eigenvalues -- 0.71971 0.73010 0.73789 0.74618 0.75111 Alpha virt. eigenvalues -- 0.75630 0.76521 0.77614 0.77779 0.78197 Alpha virt. eigenvalues -- 0.78483 0.79162 0.79511 0.79818 0.80264 Alpha virt. eigenvalues -- 0.81691 0.82009 0.82363 0.82671 0.82956 Alpha virt. eigenvalues -- 0.83700 0.84158 0.84180 0.84586 0.85060 Alpha virt. eigenvalues -- 0.85605 0.85689 0.86124 0.86296 0.86559 Alpha virt. eigenvalues -- 0.87002 0.87391 0.87864 0.88573 0.88962 Alpha virt. eigenvalues -- 0.89204 0.89410 0.89563 0.89867 0.91124 Alpha virt. eigenvalues -- 0.92630 0.92762 0.93197 0.93431 0.94156 Alpha virt. eigenvalues -- 0.94760 0.94905 0.96044 0.96300 0.96611 Alpha virt. eigenvalues -- 0.97238 0.97903 0.98651 0.98920 0.99663 Alpha virt. eigenvalues -- 1.00846 1.01097 1.01800 1.02249 1.02364 Alpha virt. eigenvalues -- 1.03518 1.04152 1.04756 1.05149 1.06152 Alpha virt. eigenvalues -- 1.06547 1.07213 1.07705 1.08810 1.09079 Alpha virt. eigenvalues -- 1.09379 1.09665 1.09957 1.10648 1.11482 Alpha virt. eigenvalues -- 1.11865 1.12870 1.13548 1.13864 1.13979 Alpha virt. eigenvalues -- 1.14321 1.15429 1.16203 1.17101 1.18157 Alpha virt. eigenvalues -- 1.18418 1.19097 1.20037 1.20151 1.21789 Alpha virt. eigenvalues -- 1.22469 1.23012 1.23426 1.24237 1.25198 Alpha virt. eigenvalues -- 1.25872 1.26518 1.26808 1.28851 1.29497 Alpha virt. eigenvalues -- 1.30802 1.31266 1.32499 1.32899 1.33065 Alpha virt. eigenvalues -- 1.34895 1.35710 1.36316 1.36787 1.37951 Alpha virt. eigenvalues -- 1.38974 1.39905 1.40350 1.40396 1.41219 Alpha virt. eigenvalues -- 1.42076 1.43446 1.43948 1.44970 1.45895 Alpha virt. eigenvalues -- 1.47032 1.47542 1.48643 1.49012 1.49853 Alpha virt. eigenvalues -- 1.50482 1.51802 1.52187 1.52798 1.53364 Alpha virt. eigenvalues -- 1.53955 1.54432 1.55301 1.56316 1.57613 Alpha virt. eigenvalues -- 1.58446 1.59447 1.60416 1.60804 1.61461 Alpha virt. eigenvalues -- 1.62322 1.63710 1.64254 1.65084 1.65128 Alpha virt. eigenvalues -- 1.65656 1.66178 1.66977 1.67478 1.68013 Alpha virt. eigenvalues -- 1.69180 1.69285 1.69485 1.70885 1.71089 Alpha virt. eigenvalues -- 1.71624 1.72559 1.72813 1.73197 1.73668 Alpha virt. eigenvalues -- 1.74169 1.74653 1.75264 1.76090 1.76305 Alpha virt. eigenvalues -- 1.77286 1.77765 1.78132 1.78888 1.79162 Alpha virt. eigenvalues -- 1.79372 1.81031 1.81676 1.81780 1.82748 Alpha virt. eigenvalues -- 1.83173 1.83404 1.83957 1.84398 1.85219 Alpha virt. eigenvalues -- 1.86172 1.86940 1.87466 1.88331 1.88468 Alpha virt. eigenvalues -- 1.89008 1.89640 1.90098 1.90377 1.91033 Alpha virt. eigenvalues -- 1.91465 1.92630 1.92721 1.93117 1.94574 Alpha virt. eigenvalues -- 1.95115 1.96165 1.96313 1.96933 1.97314 Alpha virt. eigenvalues -- 1.98074 1.99159 1.99360 1.99816 1.99979 Alpha virt. eigenvalues -- 2.01405 2.01802 2.02287 2.02972 2.03404 Alpha virt. eigenvalues -- 2.03676 2.05061 2.05444 2.06171 2.07510 Alpha virt. eigenvalues -- 2.07728 2.08323 2.09525 2.09999 2.10469 Alpha virt. eigenvalues -- 2.11361 2.11778 2.12395 2.13335 2.13631 Alpha virt. eigenvalues -- 2.13890 2.14742 2.15645 2.16495 2.17072 Alpha virt. eigenvalues -- 2.18340 2.18793 2.19652 2.20341 2.21100 Alpha virt. eigenvalues -- 2.21361 2.23042 2.23506 2.23952 2.24257 Alpha virt. eigenvalues -- 2.25513 2.26034 2.26997 2.27548 2.28093 Alpha virt. eigenvalues -- 2.28927 2.29635 2.30205 2.30957 2.31388 Alpha virt. eigenvalues -- 2.32782 2.33073 2.35153 2.36371 2.36403 Alpha virt. eigenvalues -- 2.37542 2.38601 2.38778 2.40328 2.41463 Alpha virt. eigenvalues -- 2.43461 2.43991 2.44501 2.45039 2.46466 Alpha virt. eigenvalues -- 2.47036 2.47443 2.48545 2.50550 2.51798 Alpha virt. eigenvalues -- 2.52150 2.53794 2.54237 2.54904 2.55270 Alpha virt. eigenvalues -- 2.56217 2.56276 2.57101 2.57861 2.58598 Alpha virt. eigenvalues -- 2.59776 2.60296 2.60949 2.62153 2.63023 Alpha virt. eigenvalues -- 2.63567 2.64047 2.64732 2.65695 2.65775 Alpha virt. eigenvalues -- 2.66865 2.67586 2.67948 2.69615 2.70101 Alpha virt. eigenvalues -- 2.71892 2.72931 2.74351 2.76607 2.77441 Alpha virt. eigenvalues -- 2.78259 2.80015 2.80940 2.82326 2.82889 Alpha virt. eigenvalues -- 2.85519 2.86502 2.87558 2.88742 2.89678 Alpha virt. eigenvalues -- 2.90055 2.90543 2.93357 2.94496 2.95220 Alpha virt. eigenvalues -- 2.96976 2.97835 2.99180 3.00402 3.01546 Alpha virt. eigenvalues -- 3.02581 3.07515 3.07945 3.08695 3.10049 Alpha virt. eigenvalues -- 3.11172 3.12971 3.15629 3.19411 3.20178 Alpha virt. eigenvalues -- 3.24553 3.73076 3.73299 3.84538 3.87560 Alpha virt. eigenvalues -- 3.88702 3.92649 3.93197 3.95846 3.99122 Alpha virt. eigenvalues -- 4.00982 4.02842 4.04493 4.12597 4.16295 Alpha virt. eigenvalues -- 4.18711 4.21834 4.25176 4.27626 4.29147 Alpha virt. eigenvalues -- 4.30029 4.31130 4.32807 4.34276 4.35404 Alpha virt. eigenvalues -- 4.39436 4.39690 4.45403 4.47420 4.51631 Alpha virt. eigenvalues -- 4.53295 4.57801 4.59855 4.60790 4.65023 Alpha virt. eigenvalues -- 4.67747 4.69937 4.73038 4.91385 4.95012 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.287253 2 C 0.385120 3 C 0.059328 4 C 0.091320 5 C -0.245833 6 H 0.178178 7 H 0.171086 8 H 0.180812 9 H 0.156267 10 O -0.537618 11 O -0.543585 12 O -0.621459 13 H 0.413441 14 O -0.615597 15 H 0.391055 16 C 0.560003 17 O -0.433643 18 O -0.431804 19 C -0.225328 20 H 0.188407 21 H 0.176240 22 H 0.160282 23 C 0.034067 24 C 0.396483 25 C 0.022214 26 C 0.141895 27 C 0.038666 28 H 0.178024 29 H 0.147846 30 H 0.161578 31 H 0.194397 32 H 0.158106 33 O -0.520898 34 O -0.556769 35 O -0.667622 36 H 0.437679 37 O -0.658675 38 H 0.423557 39 C 0.632684 40 O -0.431662 41 O -0.470117 42 C -0.249535 43 H 0.150611 44 H 0.173669 45 H 0.234931 46 C 0.009245 47 C 0.345948 48 C 0.016890 49 C 0.108994 50 C 0.110354 51 H 0.186309 52 H 0.162202 53 H 0.142556 54 H 0.185802 55 H 0.156797 56 O -0.506502 57 O -0.610144 58 H 0.413525 59 O -0.645989 60 H 0.417582 61 O -0.656220 62 H 0.426912 63 C 0.619339 64 O -0.438121 65 O -0.465214 66 C -0.213987 67 H 0.179666 68 H 0.167571 69 H 0.171426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287253 2 C 0.541388 3 C 0.237506 4 C 0.262406 5 C -0.065021 10 O -0.537618 11 O -0.543585 12 O -0.208018 14 O -0.224542 16 C 0.560003 17 O -0.433643 18 O -0.431804 19 C 0.299602 23 C 0.212090 24 C 0.554589 25 C 0.170060 26 C 0.303473 27 C 0.233063 33 O -0.520898 34 O -0.556769 35 O -0.229942 37 O -0.235118 39 C 0.632684 40 O -0.431662 41 O -0.470117 42 C 0.309676 46 C 0.195554 47 C 0.502745 48 C 0.179092 49 C 0.251550 50 C 0.296157 56 O -0.506502 57 O -0.196619 59 O -0.228407 61 O -0.229307 63 C 0.619339 64 O -0.438121 65 O -0.465214 66 C 0.304677 Electronic spatial extent (au): = 23483.0120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0558 Y= 0.9702 Z= -3.2613 Tot= 6.9462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -240.2468 YY= -232.0762 ZZ= -224.6232 XY= -13.2501 XZ= -30.8476 YZ= -18.4876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9314 YY= 0.2392 ZZ= 7.6922 XY= -13.2501 XZ= -30.8476 YZ= -18.4876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 311.5719 YYY= 62.6627 ZZZ= -83.8145 XYY= 23.0218 XXY= 127.1782 XXZ= -61.6723 XZZ= 85.4123 YZZ= 14.9778 YYZ= -17.2877 XYZ= -16.6349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25231.7643 YYYY= -3072.9333 ZZZZ= -3580.8542 XXXY= -499.9717 XXXZ= -1748.6633 YYYX= -147.3917 YYYZ= 1.6301 ZZZX= -2.8448 ZZZY= -79.7064 XXYY= -4148.2699 XXZZ= -4260.8812 YYZZ= -1090.8597 XXYZ= -269.7922 YYXZ= -67.1136 ZZXY= -90.3638 N-N= 5.220653547208D+03 E-N=-1.552816451942D+04 KE= 2.153507426987D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 17:22:57 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_input0438.dat, no prev ious checkpoint file, 04/02/2014\\0,1\C,-5.3987292768,-0.4706820924,0. 1518999446\C,-3.1346385665,-0.1642346919,0.795414834\C,-3.419995365,-1 .0581355366,2.0052340669\C,-4.8213932938,-0.7360988505,2.561231041\C,- 5.8006285103,-0.6092654529,1.4277356868\H,-2.6729277123,-0.8688473547, 2.7787864723\H,-5.1077341732,-1.5654636327,3.2170948517\H,-6.865049331 4,-0.6313514979,1.6325448064\H,-3.2295753122,0.9023004409,1.0360164159 \O,-4.0886837784,-0.4506283787,-0.2468275144\O,-1.8498074462,-0.467737 4127,0.3512674143\O,-3.2892958927,-2.4299166397,1.6449783008\H,-3.9837 713867,-2.6396515351,0.996743552\O,-4.8022516413,0.4216351285,3.400193 661\H,-4.9096549061,1.2015324475,2.8332073064\C,-6.3964935169,-0.39092 06755,-0.9789401487\O,-6.1771454704,0.4849542148,-1.9778321832\O,-7.37 30257406,-1.103501088,-0.994709189\C,-5.2924032887,1.6111530778,-1.828 944584\H,-4.2737329336,1.3544257712,-2.1178379201\H,-5.6902672874,2.37 83072206,-2.4954268872\H,-5.2900407562,1.9892183543,-0.8032198142\C,-0 .4020179076,0.8193953763,-1.0967578565\C,1.046983323,-0.7863237728,0.0 046771832\C,0.6767208611,-1.6884086523,-1.1813243905\C,-0.8481465819,- 1.6340454108,-1.4748170213\C,-1.4611854193,-0.2831937394,-1.0166759678 \H,-0.0215148898,0.8473616294,-2.1312625149\H,0.9103584294,-2.72456123 26,-0.9056629225\H,-0.9308575023,-1.7046465775,-2.5645156289\H,-2.3253 891948,-0.0296586396,-1.6271315746\H,0.5544482122,-1.1616113895,0.9089 079083\O,0.6797524089,0.5678684253,-0.1937103513\O,2.4376370742,-0.841 4453654,0.3409700261\O,1.3737668461,-1.3014981971,-2.3606988535\H,2.23 96537358,-1.7541876195,-2.3246419904\O,-1.5448234988,-2.7268299411,-0. 9272560403\H,-1.8285298804,-2.4809426621,-0.0241189863\C,-1.0140898544 ,2.1946944449,-0.7652245118\O,-0.2315305875,3.2690697464,-0.6386140068 \O,-2.217688996,2.333701971,-0.668477517\C,1.1985908056,3.2629937879,- 0.8180636789\H,1.4907692298,2.6368162007,-1.6662661857\H,1.4550118013, 4.3016919289,-1.0331751239\H,1.697517957,2.9314261795,0.0933604108\C,4 .3495896103,0.5014653066,0.8228680273\C,6.210131649,-0.867061295,0.182 6486587\C,5.7103809506,-0.5391130218,-1.246636415\C,4.190625143,-0.712 7223263,-1.3977309436\C,3.3819105809,0.0434369708,-0.2825918481\H,4.92 86362007,1.3489713644,0.4415265646\H,6.212134976,-1.216738789,-1.94601 77266\H,3.905497692,-0.3123146776,-2.3765669832\H,2.8588227541,0.90087 71798,-0.6979296282\H,6.3773096272,-1.9410305866,0.2859174179\O,5.2098 002141,-0.5766169295,1.1659804226\O,7.4180900264,-0.2308437059,0.44045 70852\H,7.3991616717,0.6065095714,-0.0598575012\O,6.0726013955,0.82474 32215,-1.5257290048\H,6.3041499093,0.9023060687,-2.4626966132\O,3.8786 364419,-2.1064599681,-1.405926405\H,3.461774343,-2.2845988833,-0.54059 7137\C,3.5664888306,1.0933846086,2.0051688565\O,3.4006938534,0.4675792 325,3.1746689888\O,3.084627127,2.1968491561,1.8515000008\C,3.743830671 8,-0.9069540999,3.4382273022\H,4.8191414573,-1.0152116499,3.583300633\ H,3.2111238515,-1.1475106337,4.3601635175\H,3.408390238,-1.5552714207, 2.629255212\\Version=ES64L-G09RevD.01\HF=-2172.1613504\RMSD=5.707e-09\ RMSF=6.516e-06\Dipole=2.3825336,0.3817125,-1.283077\Quadrupole=-5.8968 208,0.1778225,5.7189983,-9.8511308,-22.9344601,-13.7450657\PG=C01 [X(C 21H30O18)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Leave Link 9999 at Tue Feb 4 17:22:57 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 1 hours 30 minutes 31.0 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:22:57 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 17:22:57 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom2-160211/Gau-114977.chk" ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0438.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.3987292768,-0.4706820924,0.1518999446 C,0,-3.1346385665,-0.1642346919,0.795414834 C,0,-3.419995365,-1.0581355366,2.0052340669 C,0,-4.8213932938,-0.7360988505,2.561231041 C,0,-5.8006285103,-0.6092654529,1.4277356868 H,0,-2.6729277123,-0.8688473547,2.7787864723 H,0,-5.1077341732,-1.5654636327,3.2170948517 H,0,-6.8650493314,-0.6313514979,1.6325448064 H,0,-3.2295753122,0.9023004409,1.0360164159 O,0,-4.0886837784,-0.4506283787,-0.2468275144 O,0,-1.8498074462,-0.4677374127,0.3512674143 O,0,-3.2892958927,-2.4299166397,1.6449783008 H,0,-3.9837713867,-2.6396515351,0.996743552 O,0,-4.8022516413,0.4216351285,3.400193661 H,0,-4.9096549061,1.2015324475,2.8332073064 C,0,-6.3964935169,-0.3909206755,-0.9789401487 O,0,-6.1771454704,0.4849542148,-1.9778321832 O,0,-7.3730257406,-1.103501088,-0.994709189 C,0,-5.2924032887,1.6111530778,-1.828944584 H,0,-4.2737329336,1.3544257712,-2.1178379201 H,0,-5.6902672874,2.3783072206,-2.4954268872 H,0,-5.2900407562,1.9892183543,-0.8032198142 C,0,-0.4020179076,0.8193953763,-1.0967578565 C,0,1.046983323,-0.7863237728,0.0046771832 C,0,0.6767208611,-1.6884086523,-1.1813243905 C,0,-0.8481465819,-1.6340454108,-1.4748170213 C,0,-1.4611854193,-0.2831937394,-1.0166759678 H,0,-0.0215148898,0.8473616294,-2.1312625149 H,0,0.9103584294,-2.7245612326,-0.9056629225 H,0,-0.9308575023,-1.7046465775,-2.5645156289 H,0,-2.3253891948,-0.0296586396,-1.6271315746 H,0,0.5544482122,-1.1616113895,0.9089079083 O,0,0.6797524089,0.5678684253,-0.1937103513 O,0,2.4376370742,-0.8414453654,0.3409700261 O,0,1.3737668461,-1.3014981971,-2.3606988535 H,0,2.2396537358,-1.7541876195,-2.3246419904 O,0,-1.5448234988,-2.7268299411,-0.9272560403 H,0,-1.8285298804,-2.4809426621,-0.0241189863 C,0,-1.0140898544,2.1946944449,-0.7652245118 O,0,-0.2315305875,3.2690697464,-0.6386140068 O,0,-2.217688996,2.333701971,-0.668477517 C,0,1.1985908056,3.2629937879,-0.8180636789 H,0,1.4907692298,2.6368162007,-1.6662661857 H,0,1.4550118013,4.3016919289,-1.0331751239 H,0,1.697517957,2.9314261795,0.0933604108 C,0,4.3495896103,0.5014653066,0.8228680273 C,0,6.210131649,-0.867061295,0.1826486587 C,0,5.7103809506,-0.5391130218,-1.246636415 C,0,4.190625143,-0.7127223263,-1.3977309436 C,0,3.3819105809,0.0434369708,-0.2825918481 H,0,4.9286362007,1.3489713644,0.4415265646 H,0,6.212134976,-1.216738789,-1.9460177266 H,0,3.905497692,-0.3123146776,-2.3765669832 H,0,2.8588227541,0.9008771798,-0.6979296282 H,0,6.3773096272,-1.9410305866,0.2859174179 O,0,5.2098002141,-0.5766169295,1.1659804226 O,0,7.4180900264,-0.2308437059,0.4404570852 H,0,7.3991616717,0.6065095714,-0.0598575012 O,0,6.0726013955,0.8247432215,-1.5257290048 H,0,6.3041499093,0.9023060687,-2.4626966132 O,0,3.8786364419,-2.1064599681,-1.405926405 H,0,3.461774343,-2.2845988833,-0.540597137 C,0,3.5664888306,1.0933846086,2.0051688565 O,0,3.4006938534,0.4675792325,3.1746689888 O,0,3.084627127,2.1968491561,1.8515000008 C,0,3.7438306718,-0.9069540999,3.4382273022 H,0,4.8191414573,-1.0152116499,3.583300633 H,0,3.2111238515,-1.1475106337,4.3601635175 H,0,3.408390238,-1.5552714207,2.629255212 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 17:22:58 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) 1.3448 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3695 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5102 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5311 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0975 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4417 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5417 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4243 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5033 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4299 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.434 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9729 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9702 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3465 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.209 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4399 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0895 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0913 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0932 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.531 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1026 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4314 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5414 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5354 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0959 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4171 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4318 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5538 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0974 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4236 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5526 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0951 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4069 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.088 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4365 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9777 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9781 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3352 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2155 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4413 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.094 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0913 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0907 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5389 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.095 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4212 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5367 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5492 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0918 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4325 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.3894 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5371 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0955 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4385 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5714 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0953 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4283 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0869 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9756 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9683 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.9769 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3367 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2139 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.441 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0904 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0916 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.3048 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.2248 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.4065 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 112.2121 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.3858 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.2574 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.1156 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 111.1897 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 109.6703 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.4168 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 109.3331 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.2029 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.2819 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.0749 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.4609 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.7444 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.1806 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.6271 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 110.1851 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.5083 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 105.3797 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.9632 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.3418 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.6948 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.1788 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 121.7434 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0989 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.8478 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 118.8307 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.8167 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.3516 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 122.1516 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.271 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.2274 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.6445 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.1552 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.1634 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.3111 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.8232 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.3016 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.8917 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.6067 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 108.433 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 108.7341 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.1326 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.0058 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.143 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.0437 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.2696 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.7461 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.2235 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.0214 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.2341 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 106.8238 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.3329 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.1308 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.2354 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.0593 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.6608 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.6566 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.4347 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.4455 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.2727 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 106.053 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.4847 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.7553 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.6303 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.537 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.8779 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 120.8497 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.0958 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.9236 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 120.3716 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.8217 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 118.7386 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 124.4956 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 111.3413 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 104.6947 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.5564 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.22 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.5922 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.2787 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 108.2232 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.1619 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 110.2965 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 110.5556 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 103.8451 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 114.5116 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.1746 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 111.4151 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 110.7757 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 103.9719 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 107.443 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 112.7628 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 112.6884 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 108.0776 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 107.3658 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.6773 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 109.6934 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.321 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 112.6272 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 107.694 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 109.0722 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.9229 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 111.1753 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 107.1416 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 106.5509 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.4828 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.6016 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.2307 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 110.0189 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.8619 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 114.2514 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 106.3194 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 108.8999 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.4311 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.7795 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 117.0684 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.1507 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 125.2427 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 110.7228 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 104.3868 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 111.0048 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 110.3034 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 110.0771 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.2237 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 1.0053 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.8385 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.9341 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -1.9097 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -18.868 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 164.0158 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 139.4861 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -40.8727 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -43.2995 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 136.3416 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 56.1481 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -63.5032 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.8116 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -62.5819 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 177.7668 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 61.0817 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.5385 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 58.8871 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -57.798 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 49.1738 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -72.6753 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 166.5461 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 152.9593 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -84.0167 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 34.2633 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 44.2381 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 163.8883 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -81.201 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 163.9209 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -76.4289 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 38.4819 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -78.3155 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 41.3348 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 156.2455 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -65.1497 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 56.9564 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 176.3887 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -15.0497 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 164.7921 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -132.8457 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 46.9961 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 109.8826 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -70.2756 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 86.4249 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -37.4697 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -157.5598 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 113.8233 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -127.9336 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -8.1197 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.6054 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.7517 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 90.1947 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -150.5187 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -32.0454 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 172.4039 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 56.5014 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -65.7408 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 52.1595 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -63.743 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 174.0148 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -69.0263 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 175.0712 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 52.8289 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 35.029 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -84.1566 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 157.4681 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 172.8182 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -10.2197 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -68.9815 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 107.9806 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 50.1315 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -132.9065 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 63.5789 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -53.3476 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -175.5642 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -57.9217 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -174.8482 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 62.9352 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 177.9407 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 61.0141 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -61.2024 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 25.1813 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -96.3695 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 151.6944 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 88.809 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -153.3502 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -37.625 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 26.8774 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 144.2617 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -99.0738 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 144.5324 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -98.0833 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 18.5812 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -95.6693 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 21.715 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 138.3795 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 85.4888 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -151.971 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -34.9094 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -88.7918 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 29.1308 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 151.4285 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 156.0319 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -86.0455 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 36.2522 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 37.8357 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 155.7583 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -81.944 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 90.0313 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -35.8125 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -154.7338 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 139.0893 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -102.3683 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 20.0816 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 1.3234 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) -175.7012 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 40.5091 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 158.4037 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -82.8445 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -166.8163 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 73.8238 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -48.0812 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 72.8029 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -46.5569 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -168.462 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -53.8384 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) -173.1983 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 64.8966 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 73.1832 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -45.7559 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) -162.6195 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 106.26 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -74.1688 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -137.9834 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 41.5879 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -17.3316 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 162.2397 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 84.4712 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -35.6339 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -154.6358 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -30.3892 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -150.4943 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 90.5038 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -156.7812 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 83.1137 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -35.8882 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -30.8769 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -149.5189 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 94.4164 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 32.0286 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) 152.4163 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) -93.611 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 51.0614 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 171.1778 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -72.8689 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 170.8204 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -69.0631 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 46.8901 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -68.4924 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 51.624 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 167.5773 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 144.5842 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) -92.6518 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) 27.0347 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -128.8347 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -11.9389 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 109.4564 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 111.7599 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -131.3443 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -9.949 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) -6.0757 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 110.8201 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -127.7845 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 107.1403 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -17.6439 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -136.5532 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -9.8273 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 170.6099 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) 77.6317 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -163.6798 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) -44.9441 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 17:22:58 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 -5.398729 -0.470682 0.151900 2 6 0 -3.134639 -0.164235 0.795415 3 6 0 -3.419995 -1.058136 2.005234 4 6 0 -4.821393 -0.736099 2.561231 5 6 0 -5.800629 -0.609265 1.427736 6 1 0 -2.672928 -0.868847 2.778786 7 1 0 -5.107734 -1.565464 3.217095 8 1 0 -6.865049 -0.631351 1.632545 9 1 0 -3.229575 0.902300 1.036016 10 8 0 -4.088684 -0.450628 -0.246828 11 8 0 -1.849807 -0.467737 0.351267 12 8 0 -3.289296 -2.429917 1.644978 13 1 0 -3.983771 -2.639652 0.996744 14 8 0 -4.802252 0.421635 3.400194 15 1 0 -4.909655 1.201532 2.833207 16 6 0 -6.396494 -0.390921 -0.978940 17 8 0 -6.177145 0.484954 -1.977832 18 8 0 -7.373026 -1.103501 -0.994709 19 6 0 -5.292403 1.611153 -1.828945 20 1 0 -4.273733 1.354426 -2.117838 21 1 0 -5.690267 2.378307 -2.495427 22 1 0 -5.290041 1.989218 -0.803220 23 6 0 -0.402018 0.819395 -1.096758 24 6 0 1.046983 -0.786324 0.004677 25 6 0 0.676721 -1.688409 -1.181324 26 6 0 -0.848147 -1.634045 -1.474817 27 6 0 -1.461185 -0.283194 -1.016676 28 1 0 -0.021515 0.847362 -2.131263 29 1 0 0.910358 -2.724561 -0.905663 30 1 0 -0.930858 -1.704647 -2.564516 31 1 0 -2.325389 -0.029659 -1.627132 32 1 0 0.554448 -1.161611 0.908908 33 8 0 0.679752 0.567868 -0.193710 34 8 0 2.437637 -0.841445 0.340970 35 8 0 1.373767 -1.301498 -2.360699 36 1 0 2.239654 -1.754188 -2.324642 37 8 0 -1.544823 -2.726830 -0.927256 38 1 0 -1.828530 -2.480943 -0.024119 39 6 0 -1.014090 2.194694 -0.765225 40 8 0 -0.231531 3.269070 -0.638614 41 8 0 -2.217689 2.333702 -0.668478 42 6 0 1.198591 3.262994 -0.818064 43 1 0 1.490769 2.636816 -1.666266 44 1 0 1.455012 4.301692 -1.033175 45 1 0 1.697518 2.931426 0.093360 46 6 0 4.349590 0.501465 0.822868 47 6 0 6.210132 -0.867061 0.182649 48 6 0 5.710381 -0.539113 -1.246636 49 6 0 4.190625 -0.712722 -1.397731 50 6 0 3.381911 0.043437 -0.282592 51 1 0 4.928636 1.348971 0.441527 52 1 0 6.212135 -1.216739 -1.946018 53 1 0 3.905498 -0.312315 -2.376567 54 1 0 2.858823 0.900877 -0.697930 55 1 0 6.377310 -1.941031 0.285917 56 8 0 5.209800 -0.576617 1.165980 57 8 0 7.418090 -0.230844 0.440457 58 1 0 7.399162 0.606510 -0.059858 59 8 0 6.072601 0.824743 -1.525729 60 1 0 6.304150 0.902306 -2.462697 61 8 0 3.878636 -2.106460 -1.405926 62 1 0 3.461774 -2.284599 -0.540597 63 6 0 3.566489 1.093385 2.005169 64 8 0 3.400694 0.467579 3.174669 65 8 0 3.084627 2.196849 1.851500 66 6 0 3.743831 -0.906954 3.438227 67 1 0 4.819141 -1.015212 3.583301 68 1 0 3.211124 -1.147511 4.360164 69 1 0 3.408390 -1.555271 2.629255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1958571 0.0471043 0.0461762 Leave Link 202 at Tue Feb 4 17:22:58 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 5220.6535472082 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 17:22:58 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= 600 604 607 609 609 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 17:22:59 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 17:22:59 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_Geom2-160211/Gau-114977.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 17:23:01 2014, MaxMem= 1048576000 cpu: 9.6 (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= -2172.16135042883 DIIS: error= 2.98D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16135042883 IErMin= 1 ErrMin= 2.98D-08 ErrMax= 2.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=3.62D-07 OVMax= 6.36D-07 SCF Done: E(RB3LYP) = -2172.16135043 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0087 KE= 2.153507423302D+03 PE=-1.552816451574D+04 EE= 5.981842194797D+03 Leave Link 502 at Tue Feb 4 17:23:18 2014, MaxMem= 1048576000 cpu: 136.6 (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 17:23:18 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 17:23:19 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 17:23:19 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 17:33:04 2014, MaxMem= 1048576000 cpu: 4663.0 (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= 1.91D+02 5.94D+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= 3.83D+01 9.67D-01. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.68D-01 5.04D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.53D-03 3.25D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 2.76D-06 1.06D-04. 178 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.86D-09 3.43D-06. 11 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.31D-12 1.29D-07. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 2.09D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1230 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.08 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 18:14:00 2014, MaxMem= 1048576000 cpu: 19596.6 (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 -- -19.21245 -19.20621 -19.19970 -19.19681 -19.19574 Alpha occ. eigenvalues -- -19.19462 -19.18983 -19.18741 -19.18726 -19.17442 Alpha occ. eigenvalues -- -19.17401 -19.16336 -19.16324 -19.15820 -19.15085 Alpha occ. eigenvalues -- -19.14299 -19.14198 -19.13662 -10.33700 -10.32958 Alpha occ. eigenvalues -- -10.32615 -10.31592 -10.30985 -10.30476 -10.28192 Alpha occ. eigenvalues -- -10.27880 -10.27364 -10.27236 -10.27137 -10.26664 Alpha occ. eigenvalues -- -10.26579 -10.26070 -10.25567 -10.25007 -10.24986 Alpha occ. eigenvalues -- -10.24853 -10.24675 -10.24191 -10.21123 -1.12419 Alpha occ. eigenvalues -- -1.11668 -1.10780 -1.10262 -1.09917 -1.09090 Alpha occ. eigenvalues -- -1.06656 -1.06084 -1.05832 -1.04626 -1.03663 Alpha occ. eigenvalues -- -1.03319 -1.03181 -1.03078 -1.02416 -1.02135 Alpha occ. eigenvalues -- -1.01956 -1.01630 -0.82311 -0.81569 -0.81322 Alpha occ. eigenvalues -- -0.78851 -0.77721 -0.77083 -0.74062 -0.73290 Alpha occ. eigenvalues -- -0.73187 -0.70315 -0.69640 -0.68560 -0.67916 Alpha occ. eigenvalues -- -0.66578 -0.64893 -0.62142 -0.61234 -0.60242 Alpha occ. eigenvalues -- -0.58157 -0.57726 -0.57530 -0.56825 -0.56065 Alpha occ. eigenvalues -- -0.55545 -0.55272 -0.54483 -0.54036 -0.53725 Alpha occ. eigenvalues -- -0.53314 -0.53007 -0.52476 -0.51497 -0.51441 Alpha occ. eigenvalues -- -0.50966 -0.50396 -0.50054 -0.49048 -0.48666 Alpha occ. eigenvalues -- -0.48537 -0.47991 -0.47688 -0.47640 -0.47294 Alpha occ. eigenvalues -- -0.47158 -0.46542 -0.46100 -0.45779 -0.45120 Alpha occ. eigenvalues -- -0.44872 -0.43861 -0.43258 -0.42931 -0.42558 Alpha occ. eigenvalues -- -0.42077 -0.42051 -0.41654 -0.41097 -0.40787 Alpha occ. eigenvalues -- -0.40397 -0.39524 -0.39232 -0.38483 -0.38263 Alpha occ. eigenvalues -- -0.37831 -0.37330 -0.36951 -0.36439 -0.36394 Alpha occ. eigenvalues -- -0.36079 -0.35664 -0.35152 -0.34911 -0.34396 Alpha occ. eigenvalues -- -0.33986 -0.33457 -0.33104 -0.32687 -0.31875 Alpha occ. eigenvalues -- -0.31357 -0.30981 -0.30772 -0.30191 -0.29872 Alpha occ. eigenvalues -- -0.29626 -0.29367 -0.29236 -0.28625 -0.28108 Alpha occ. eigenvalues -- -0.27921 -0.27329 -0.27097 -0.25894 -0.25585 Alpha virt. eigenvalues -- -0.04826 -0.01691 -0.00198 0.01688 0.03584 Alpha virt. eigenvalues -- 0.03880 0.05526 0.06020 0.06938 0.07631 Alpha virt. eigenvalues -- 0.08569 0.08770 0.09285 0.09979 0.10359 Alpha virt. eigenvalues -- 0.10560 0.11082 0.11099 0.11816 0.11911 Alpha virt. eigenvalues -- 0.12231 0.12647 0.12784 0.13296 0.13601 Alpha virt. eigenvalues -- 0.13890 0.14143 0.14506 0.14942 0.15063 Alpha virt. eigenvalues -- 0.15159 0.15480 0.15848 0.15999 0.16421 Alpha virt. eigenvalues -- 0.16696 0.17258 0.17421 0.18054 0.18267 Alpha virt. eigenvalues -- 0.18551 0.18648 0.18994 0.19266 0.19397 Alpha virt. eigenvalues -- 0.20014 0.20208 0.20799 0.21159 0.22091 Alpha virt. eigenvalues -- 0.22372 0.23205 0.23580 0.23793 0.24180 Alpha virt. eigenvalues -- 0.24608 0.25410 0.25716 0.26469 0.27347 Alpha virt. eigenvalues -- 0.28780 0.29244 0.30220 0.31608 0.31794 Alpha virt. eigenvalues -- 0.32330 0.32760 0.34853 0.35419 0.36552 Alpha virt. eigenvalues -- 0.37129 0.38532 0.39930 0.41030 0.41496 Alpha virt. eigenvalues -- 0.45855 0.47655 0.48138 0.48712 0.48761 Alpha virt. eigenvalues -- 0.49195 0.50193 0.51047 0.51473 0.51998 Alpha virt. eigenvalues -- 0.52467 0.52995 0.53503 0.53833 0.54213 Alpha virt. eigenvalues -- 0.54832 0.55400 0.55863 0.56274 0.56531 Alpha virt. eigenvalues -- 0.56564 0.57022 0.57392 0.57419 0.58142 Alpha virt. eigenvalues -- 0.58560 0.58840 0.59763 0.59972 0.60186 Alpha virt. eigenvalues -- 0.60625 0.60890 0.61646 0.62049 0.62564 Alpha virt. eigenvalues -- 0.62870 0.63482 0.64126 0.64325 0.65155 Alpha virt. eigenvalues -- 0.66172 0.67103 0.67201 0.68000 0.68058 Alpha virt. eigenvalues -- 0.69081 0.69398 0.70295 0.70807 0.71289 Alpha virt. eigenvalues -- 0.71971 0.73010 0.73789 0.74618 0.75112 Alpha virt. eigenvalues -- 0.75630 0.76521 0.77614 0.77779 0.78197 Alpha virt. eigenvalues -- 0.78483 0.79162 0.79511 0.79819 0.80264 Alpha virt. eigenvalues -- 0.81691 0.82009 0.82363 0.82671 0.82956 Alpha virt. eigenvalues -- 0.83700 0.84158 0.84180 0.84586 0.85060 Alpha virt. eigenvalues -- 0.85605 0.85689 0.86124 0.86296 0.86559 Alpha virt. eigenvalues -- 0.87002 0.87391 0.87864 0.88573 0.88962 Alpha virt. eigenvalues -- 0.89204 0.89410 0.89563 0.89867 0.91124 Alpha virt. eigenvalues -- 0.92630 0.92762 0.93197 0.93431 0.94156 Alpha virt. eigenvalues -- 0.94760 0.94905 0.96044 0.96300 0.96611 Alpha virt. eigenvalues -- 0.97238 0.97903 0.98651 0.98920 0.99663 Alpha virt. eigenvalues -- 1.00846 1.01097 1.01800 1.02249 1.02364 Alpha virt. eigenvalues -- 1.03518 1.04152 1.04756 1.05149 1.06152 Alpha virt. eigenvalues -- 1.06547 1.07213 1.07705 1.08810 1.09079 Alpha virt. eigenvalues -- 1.09379 1.09665 1.09957 1.10648 1.11482 Alpha virt. eigenvalues -- 1.11865 1.12870 1.13548 1.13864 1.13979 Alpha virt. eigenvalues -- 1.14321 1.15429 1.16203 1.17101 1.18157 Alpha virt. eigenvalues -- 1.18418 1.19097 1.20037 1.20151 1.21789 Alpha virt. eigenvalues -- 1.22469 1.23012 1.23426 1.24237 1.25198 Alpha virt. eigenvalues -- 1.25872 1.26518 1.26808 1.28851 1.29497 Alpha virt. eigenvalues -- 1.30802 1.31266 1.32499 1.32899 1.33065 Alpha virt. eigenvalues -- 1.34895 1.35710 1.36316 1.36787 1.37951 Alpha virt. eigenvalues -- 1.38974 1.39905 1.40350 1.40396 1.41219 Alpha virt. eigenvalues -- 1.42076 1.43446 1.43948 1.44970 1.45895 Alpha virt. eigenvalues -- 1.47032 1.47542 1.48643 1.49012 1.49853 Alpha virt. eigenvalues -- 1.50482 1.51802 1.52187 1.52798 1.53364 Alpha virt. eigenvalues -- 1.53955 1.54432 1.55301 1.56316 1.57613 Alpha virt. eigenvalues -- 1.58446 1.59447 1.60416 1.60804 1.61461 Alpha virt. eigenvalues -- 1.62322 1.63710 1.64254 1.65084 1.65128 Alpha virt. eigenvalues -- 1.65656 1.66178 1.66977 1.67478 1.68013 Alpha virt. eigenvalues -- 1.69180 1.69285 1.69485 1.70885 1.71089 Alpha virt. eigenvalues -- 1.71624 1.72559 1.72813 1.73197 1.73668 Alpha virt. eigenvalues -- 1.74169 1.74653 1.75264 1.76090 1.76305 Alpha virt. eigenvalues -- 1.77286 1.77765 1.78132 1.78888 1.79162 Alpha virt. eigenvalues -- 1.79372 1.81031 1.81676 1.81780 1.82748 Alpha virt. eigenvalues -- 1.83173 1.83404 1.83957 1.84398 1.85219 Alpha virt. eigenvalues -- 1.86172 1.86940 1.87466 1.88331 1.88468 Alpha virt. eigenvalues -- 1.89008 1.89640 1.90098 1.90377 1.91033 Alpha virt. eigenvalues -- 1.91465 1.92630 1.92721 1.93117 1.94574 Alpha virt. eigenvalues -- 1.95115 1.96165 1.96313 1.96933 1.97314 Alpha virt. eigenvalues -- 1.98074 1.99159 1.99360 1.99816 1.99979 Alpha virt. eigenvalues -- 2.01405 2.01803 2.02287 2.02972 2.03404 Alpha virt. eigenvalues -- 2.03676 2.05061 2.05444 2.06171 2.07510 Alpha virt. eigenvalues -- 2.07728 2.08323 2.09525 2.09999 2.10469 Alpha virt. eigenvalues -- 2.11361 2.11778 2.12395 2.13335 2.13631 Alpha virt. eigenvalues -- 2.13890 2.14742 2.15645 2.16495 2.17072 Alpha virt. eigenvalues -- 2.18340 2.18793 2.19653 2.20341 2.21100 Alpha virt. eigenvalues -- 2.21361 2.23042 2.23506 2.23952 2.24257 Alpha virt. eigenvalues -- 2.25513 2.26034 2.26997 2.27548 2.28093 Alpha virt. eigenvalues -- 2.28927 2.29635 2.30205 2.30957 2.31388 Alpha virt. eigenvalues -- 2.32782 2.33073 2.35153 2.36371 2.36403 Alpha virt. eigenvalues -- 2.37542 2.38601 2.38778 2.40328 2.41463 Alpha virt. eigenvalues -- 2.43461 2.43991 2.44501 2.45039 2.46466 Alpha virt. eigenvalues -- 2.47036 2.47443 2.48545 2.50550 2.51798 Alpha virt. eigenvalues -- 2.52150 2.53794 2.54237 2.54904 2.55270 Alpha virt. eigenvalues -- 2.56217 2.56276 2.57101 2.57861 2.58598 Alpha virt. eigenvalues -- 2.59776 2.60296 2.60949 2.62153 2.63023 Alpha virt. eigenvalues -- 2.63567 2.64047 2.64732 2.65695 2.65775 Alpha virt. eigenvalues -- 2.66865 2.67586 2.67948 2.69615 2.70101 Alpha virt. eigenvalues -- 2.71893 2.72931 2.74351 2.76607 2.77441 Alpha virt. eigenvalues -- 2.78259 2.80015 2.80940 2.82326 2.82889 Alpha virt. eigenvalues -- 2.85519 2.86502 2.87558 2.88742 2.89678 Alpha virt. eigenvalues -- 2.90055 2.90543 2.93357 2.94496 2.95221 Alpha virt. eigenvalues -- 2.96976 2.97835 2.99180 3.00402 3.01546 Alpha virt. eigenvalues -- 3.02581 3.07515 3.07945 3.08695 3.10049 Alpha virt. eigenvalues -- 3.11172 3.12971 3.15629 3.19411 3.20178 Alpha virt. eigenvalues -- 3.24553 3.73076 3.73299 3.84538 3.87560 Alpha virt. eigenvalues -- 3.88702 3.92649 3.93197 3.95846 3.99122 Alpha virt. eigenvalues -- 4.00982 4.02842 4.04493 4.12597 4.16295 Alpha virt. eigenvalues -- 4.18711 4.21834 4.25176 4.27626 4.29147 Alpha virt. eigenvalues -- 4.30029 4.31130 4.32807 4.34276 4.35404 Alpha virt. eigenvalues -- 4.39436 4.39690 4.45403 4.47420 4.51631 Alpha virt. eigenvalues -- 4.53295 4.57801 4.59855 4.60790 4.65023 Alpha virt. eigenvalues -- 4.67747 4.69937 4.73038 4.91385 4.95012 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.287252 2 C 0.385121 3 C 0.059328 4 C 0.091321 5 C -0.245831 6 H 0.178178 7 H 0.171086 8 H 0.180812 9 H 0.156267 10 O -0.537619 11 O -0.543585 12 O -0.621459 13 H 0.413441 14 O -0.615597 15 H 0.391055 16 C 0.560004 17 O -0.433642 18 O -0.431806 19 C -0.225328 20 H 0.188407 21 H 0.176240 22 H 0.160282 23 C 0.034068 24 C 0.396484 25 C 0.022215 26 C 0.141896 27 C 0.038666 28 H 0.178023 29 H 0.147846 30 H 0.161577 31 H 0.194396 32 H 0.158105 33 O -0.520899 34 O -0.556769 35 O -0.667621 36 H 0.437679 37 O -0.658675 38 H 0.423557 39 C 0.632684 40 O -0.431662 41 O -0.470117 42 C -0.249537 43 H 0.150611 44 H 0.173669 45 H 0.234932 46 C 0.009246 47 C 0.345948 48 C 0.016890 49 C 0.108994 50 C 0.110355 51 H 0.186308 52 H 0.162201 53 H 0.142556 54 H 0.185802 55 H 0.156797 56 O -0.506504 57 O -0.610145 58 H 0.413526 59 O -0.645989 60 H 0.417582 61 O -0.656220 62 H 0.426913 63 C 0.619339 64 O -0.438121 65 O -0.465213 66 C -0.213987 67 H 0.179666 68 H 0.167571 69 H 0.171426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287252 2 C 0.541389 3 C 0.237506 4 C 0.262406 5 C -0.065019 10 O -0.537619 11 O -0.543585 12 O -0.208018 14 O -0.224542 16 C 0.560004 17 O -0.433642 18 O -0.431806 19 C 0.299602 23 C 0.212091 24 C 0.554590 25 C 0.170060 26 C 0.303473 27 C 0.233063 33 O -0.520899 34 O -0.556769 35 O -0.229942 37 O -0.235119 39 C 0.632684 40 O -0.431662 41 O -0.470117 42 C 0.309675 46 C 0.195555 47 C 0.502745 48 C 0.179092 49 C 0.251550 50 C 0.296158 56 O -0.506504 57 O -0.196619 59 O -0.228407 61 O -0.229308 63 C 0.619339 64 O -0.438121 65 O -0.465213 66 C 0.304677 APT charges: 1 1 C 0.430790 2 C 0.913783 3 C 0.299549 4 C 0.497596 5 C -0.236660 6 H 0.002640 7 H -0.042100 8 H 0.056740 9 H -0.045903 10 O -0.856626 11 O -0.861232 12 O -0.589844 13 H 0.262321 14 O -0.597933 15 H 0.250828 16 C 1.226468 17 O -0.820752 18 O -0.750789 19 C 0.475918 20 H -0.001601 21 H -0.018037 22 H -0.008925 23 C 0.365920 24 C 0.954638 25 C 0.276684 26 C 0.458798 27 C 0.409583 28 H -0.029286 29 H -0.036557 30 H -0.036296 31 H 0.017313 32 H -0.060788 33 O -0.772319 34 O -0.890674 35 O -0.682951 36 H 0.373704 37 O -0.653415 38 H 0.353995 39 C 1.185242 40 O -0.845356 41 O -0.824092 42 C 0.471214 43 H -0.032170 44 H -0.019027 45 H 0.061834 46 C 0.320145 47 C 0.936763 48 C 0.360674 49 C 0.363720 50 C 0.398963 51 H -0.005291 52 H -0.053366 53 H -0.048217 54 H 0.022377 55 H -0.044163 56 O -0.818382 57 O -0.694422 58 H 0.316172 59 O -0.600638 60 H 0.258976 61 O -0.676684 62 H 0.321794 63 C 1.145191 64 O -0.786578 65 O -0.793189 66 C 0.469298 67 H -0.008780 68 H -0.018114 69 H 0.001526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430790 2 C 0.867880 3 C 0.302189 4 C 0.455496 5 C -0.179920 10 O -0.856626 11 O -0.861232 12 O -0.327523 14 O -0.347105 16 C 1.226468 17 O -0.820752 18 O -0.750789 19 C 0.447354 23 C 0.336635 24 C 0.893850 25 C 0.240126 26 C 0.422502 27 C 0.426896 33 O -0.772319 34 O -0.890674 35 O -0.309247 37 O -0.299420 39 C 1.185242 40 O -0.845356 41 O -0.824092 42 C 0.481851 46 C 0.314854 47 C 0.892600 48 C 0.307308 49 C 0.315503 50 C 0.421339 56 O -0.818382 57 O -0.378250 59 O -0.341662 61 O -0.354889 63 C 1.145191 64 O -0.786578 65 O -0.793189 66 C 0.443931 Electronic spatial extent (au): = 23483.0123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0558 Y= 0.9702 Z= -3.2613 Tot= 6.9462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -240.2471 YY= -232.0763 ZZ= -224.6232 XY= -13.2501 XZ= -30.8477 YZ= -18.4876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9315 YY= 0.2392 ZZ= 7.6923 XY= -13.2501 XZ= -30.8477 YZ= -18.4876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 311.5727 YYY= 62.6629 ZZZ= -83.8145 XYY= 23.0218 XXY= 127.1789 XXZ= -61.6722 XZZ= 85.4121 YZZ= 14.9778 YYZ= -17.2876 XYZ= -16.6348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25231.7802 YYYY= -3072.9338 ZZZZ= -3580.8548 XXXY= -499.9747 XXXZ= -1748.6664 YYYX= -147.3917 YYYZ= 1.6300 ZZZX= -2.8449 ZZZY= -79.7065 XXYY= -4148.2709 XXZZ= -4260.8816 YYZZ= -1090.8599 XXYZ= -269.7929 YYXZ= -67.1135 ZZXY= -90.3638 N-N= 5.220653547208D+03 E-N=-1.552816447658D+04 KE= 2.153507423302D+03 Exact polarizability: 323.622 6.501 237.478 -9.240 -13.564 249.155 Approx polarizability: 396.196 12.168 371.143 -11.974 -20.024 383.613 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 18:14:00 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 18:14:01 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 18:14:01 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 18:22:40 2014, MaxMem= 1048576000 cpu: 4144.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38253423D+00 3.81721447D-01-1.28307540D+00 Polarizability= 3.23621660D+02 6.50109421D+00 2.37477519D+02 -9.23957589D+00-1.35639624D+01 2.49155008D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.2109 -4.1244 -0.0006 -0.0005 0.0006 4.8484 Low frequencies --- 13.9816 22.1032 23.2813 Diagonal vibrational polarizability: 457.5550944 157.6912277 183.2744124 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 -- 12.9267 21.9199 22.7882 Red. masses -- 6.6255 7.0423 7.6391 Frc consts -- 0.0007 0.0020 0.0023 IR Inten -- 0.1907 1.3985 0.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.01 0.03 0.06 -0.01 0.08 0.01 2 6 0.03 -0.03 0.00 0.04 0.00 -0.04 0.01 -0.06 0.01 3 6 0.06 -0.06 -0.02 0.07 0.06 0.01 -0.02 -0.10 -0.03 4 6 0.08 -0.08 0.02 0.10 0.12 0.05 -0.01 -0.07 -0.01 5 6 0.05 -0.05 0.05 0.06 0.10 0.08 0.00 0.04 0.00 6 1 0.08 -0.08 -0.03 0.11 0.07 -0.03 -0.01 -0.17 -0.03 7 1 0.09 -0.10 0.01 0.11 0.15 0.09 -0.04 -0.09 -0.06 8 1 0.06 -0.06 0.08 0.07 0.14 0.13 0.00 0.10 0.01 9 1 0.04 -0.04 0.03 0.07 0.01 -0.08 0.05 -0.07 0.05 10 8 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 11 8 0.02 -0.02 -0.04 0.02 -0.04 -0.07 0.00 -0.09 -0.01 12 8 0.06 -0.05 -0.06 0.03 0.04 0.06 -0.07 -0.09 -0.09 13 1 0.04 -0.04 -0.04 -0.01 0.03 0.10 -0.05 -0.03 -0.13 14 8 0.10 -0.10 0.05 0.17 0.15 0.00 0.05 -0.12 0.06 15 1 0.08 -0.09 0.08 0.15 0.13 -0.02 0.09 -0.08 0.10 16 6 -0.01 0.01 0.07 -0.04 0.00 0.10 -0.02 0.20 0.02 17 8 -0.03 0.04 0.09 -0.04 -0.08 0.03 0.03 0.21 0.05 18 8 -0.01 0.01 0.08 -0.08 0.06 0.21 -0.08 0.27 0.02 19 6 -0.03 0.03 0.10 0.03 -0.12 -0.11 0.12 0.13 0.05 20 1 -0.04 0.04 0.06 -0.01 -0.19 -0.19 0.09 0.06 0.01 21 1 -0.04 0.05 0.13 0.01 -0.14 -0.12 0.16 0.18 0.09 22 1 0.00 0.01 0.11 0.14 -0.06 -0.14 0.19 0.10 0.06 23 6 -0.01 0.03 -0.03 0.00 -0.02 -0.07 0.00 -0.08 -0.01 24 6 0.00 0.02 -0.06 -0.01 -0.02 -0.06 0.01 -0.06 0.02 25 6 0.01 0.04 -0.07 0.02 -0.01 -0.07 0.02 -0.08 0.04 26 6 0.01 0.04 -0.08 0.02 -0.02 -0.08 0.02 -0.08 0.01 27 6 0.00 0.02 -0.04 0.01 -0.03 -0.07 0.01 -0.09 0.00 28 1 -0.02 0.05 -0.03 0.01 -0.02 -0.06 0.01 -0.10 -0.01 29 1 0.00 0.03 -0.09 0.02 -0.01 -0.08 0.01 -0.08 0.06 30 1 0.01 0.07 -0.08 0.02 -0.01 -0.08 0.05 -0.08 0.00 31 1 -0.01 0.03 -0.02 0.00 -0.03 -0.07 0.01 -0.10 -0.01 32 1 -0.02 0.01 -0.07 -0.02 -0.03 -0.07 0.01 -0.05 0.03 33 8 0.00 0.02 -0.04 -0.01 -0.02 -0.05 -0.01 -0.06 0.01 34 8 -0.01 0.01 -0.04 -0.01 -0.02 -0.04 0.01 -0.03 0.02 35 8 0.02 0.06 -0.06 0.02 0.02 -0.06 0.04 -0.11 0.04 36 1 0.01 0.05 -0.07 0.04 0.04 -0.05 0.04 -0.10 0.07 37 8 0.01 0.02 -0.12 0.02 -0.02 -0.08 0.01 -0.09 -0.02 38 1 0.02 -0.01 -0.11 0.01 -0.02 -0.09 -0.01 -0.09 -0.02 39 6 -0.01 0.02 0.00 -0.01 -0.02 -0.07 0.00 -0.08 -0.03 40 8 -0.01 0.03 -0.04 -0.01 -0.02 -0.04 0.00 -0.07 -0.10 41 8 0.00 0.01 0.05 -0.01 -0.03 -0.11 0.01 -0.08 0.02 42 6 -0.02 0.03 -0.09 -0.01 -0.01 0.01 0.00 -0.08 -0.13 43 1 -0.04 0.01 -0.09 0.02 0.00 0.01 -0.02 -0.12 -0.11 44 1 -0.03 0.03 -0.12 -0.01 -0.01 0.03 0.00 -0.09 -0.18 45 1 0.02 0.05 -0.10 -0.04 -0.03 0.02 0.02 -0.04 -0.12 46 6 -0.02 0.02 -0.01 -0.04 -0.02 0.05 -0.03 0.03 0.00 47 6 -0.05 -0.08 0.12 -0.01 0.04 0.03 0.03 0.11 0.01 48 6 0.04 -0.09 0.09 0.01 0.08 0.04 0.00 0.06 0.01 49 6 0.04 -0.03 0.01 0.02 0.06 0.00 0.01 -0.01 0.02 50 6 0.01 0.00 -0.03 -0.01 0.01 0.01 -0.01 -0.02 0.01 51 1 0.01 -0.01 -0.03 -0.04 0.01 0.10 -0.06 0.05 -0.01 52 1 0.04 -0.13 0.13 0.04 0.12 0.02 0.03 0.07 0.02 53 1 0.11 -0.01 -0.01 0.03 0.09 0.01 -0.02 -0.05 0.01 54 1 0.02 -0.01 -0.06 -0.01 0.02 0.03 -0.03 -0.04 -0.01 55 1 -0.12 -0.09 0.15 0.02 0.04 0.00 0.09 0.13 0.03 56 8 -0.07 0.01 0.07 -0.03 -0.02 0.03 0.02 0.07 0.01 57 8 -0.02 -0.15 0.15 -0.02 0.06 0.08 -0.01 0.19 -0.01 58 1 0.05 -0.16 0.14 -0.03 0.07 0.11 -0.06 0.18 -0.03 59 8 0.11 -0.11 0.08 -0.01 0.10 0.09 -0.07 0.07 -0.03 60 1 0.15 -0.14 0.09 0.02 0.14 0.10 -0.07 0.06 -0.03 61 8 -0.02 -0.01 -0.02 0.04 0.06 -0.05 0.07 -0.03 0.06 62 1 -0.06 0.00 -0.03 0.04 0.02 -0.06 0.08 -0.02 0.07 63 6 -0.05 0.09 -0.07 -0.08 -0.08 0.06 -0.05 0.02 -0.01 64 8 -0.12 0.14 -0.05 -0.10 -0.14 0.03 -0.02 0.03 0.00 65 8 -0.01 0.10 -0.12 -0.10 -0.09 0.09 -0.09 0.00 -0.02 66 6 -0.17 0.13 0.01 -0.08 -0.14 -0.02 0.03 0.05 0.02 67 1 -0.18 0.11 0.07 -0.08 -0.13 0.00 0.04 0.09 0.01 68 1 -0.22 0.18 0.00 -0.09 -0.19 -0.04 0.05 0.04 0.02 69 1 -0.15 0.12 0.02 -0.05 -0.11 -0.06 0.05 0.02 0.03 4 5 6 A A A Frequencies -- 30.3293 43.2642 46.8212 Red. masses -- 5.1228 6.8129 6.0695 Frc consts -- 0.0028 0.0075 0.0078 IR Inten -- 2.4078 1.0341 0.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.01 2 6 0.02 0.04 -0.01 -0.01 -0.03 0.02 0.00 0.03 0.06 3 6 0.04 0.04 -0.01 -0.06 0.02 0.05 0.00 0.00 0.04 4 6 0.04 0.01 0.00 -0.06 0.10 0.01 -0.03 -0.07 0.02 5 6 0.03 -0.04 0.01 -0.04 0.08 -0.01 -0.01 -0.06 0.00 6 1 0.04 0.05 -0.01 -0.07 0.03 0.06 -0.02 0.02 0.06 7 1 0.07 0.02 0.02 -0.10 0.14 0.05 -0.01 -0.11 -0.02 8 1 0.03 -0.08 0.01 -0.05 0.11 -0.03 -0.01 -0.09 -0.02 9 1 0.03 0.04 -0.01 0.03 -0.02 -0.02 -0.04 0.03 0.08 10 8 0.01 0.05 0.00 -0.01 -0.03 0.01 0.02 0.02 0.04 11 8 0.02 0.04 -0.02 -0.02 -0.10 0.04 0.01 0.09 0.07 12 8 0.05 0.04 -0.01 -0.11 0.00 0.11 0.07 0.01 0.02 13 1 0.02 0.01 0.04 -0.08 0.01 0.08 0.10 0.00 -0.01 14 8 0.02 0.03 -0.02 -0.04 0.14 -0.05 -0.10 -0.10 0.06 15 1 -0.01 0.01 -0.03 -0.01 0.11 -0.09 -0.07 -0.08 0.09 16 6 0.03 -0.05 0.00 0.02 0.01 -0.04 0.04 -0.02 -0.01 17 8 -0.07 0.09 0.10 0.02 0.08 0.01 0.10 -0.08 -0.05 18 8 0.13 -0.18 -0.09 0.06 -0.03 -0.12 0.01 0.02 0.00 19 6 -0.20 0.17 0.24 -0.01 0.09 0.11 0.11 -0.08 -0.07 20 1 -0.14 0.30 0.34 0.02 0.12 0.18 0.10 -0.09 -0.09 21 1 -0.21 0.16 0.25 0.02 0.10 0.10 0.11 -0.09 -0.08 22 1 -0.35 0.11 0.27 -0.10 0.06 0.12 0.13 -0.06 -0.08 23 6 0.01 -0.01 -0.06 0.00 -0.08 0.06 0.01 0.02 0.02 24 6 -0.01 0.00 -0.01 0.05 -0.07 -0.01 -0.01 0.01 0.01 25 6 -0.01 -0.02 0.01 0.04 -0.02 -0.05 -0.04 0.02 0.02 26 6 -0.01 -0.01 -0.01 0.03 -0.08 0.04 -0.05 0.03 0.06 27 6 0.00 0.00 -0.03 0.00 -0.09 0.05 -0.01 0.05 0.06 28 1 0.02 -0.03 -0.06 0.00 -0.08 0.06 0.00 -0.02 0.02 29 1 -0.03 -0.02 0.04 0.11 -0.02 -0.13 -0.04 0.01 0.00 30 1 0.00 -0.02 -0.01 -0.04 -0.11 0.05 -0.08 0.02 0.06 31 1 0.00 0.00 -0.03 0.01 -0.09 0.04 -0.02 0.07 0.07 32 1 -0.03 0.03 0.00 0.09 -0.14 -0.02 0.01 0.02 0.02 33 8 0.01 0.00 -0.05 -0.01 -0.08 0.07 0.02 0.01 0.02 34 8 -0.02 -0.01 0.00 0.06 -0.05 -0.06 0.00 -0.02 -0.03 35 8 0.01 -0.07 0.01 -0.04 0.10 -0.06 -0.07 0.02 0.00 36 1 0.01 -0.06 0.04 -0.01 0.16 -0.13 -0.05 0.04 -0.01 37 8 -0.03 0.01 -0.01 0.11 -0.10 0.13 -0.05 0.05 0.10 38 1 -0.02 0.01 0.00 0.06 -0.03 0.09 0.00 0.06 0.11 39 6 0.03 0.01 -0.08 0.00 -0.08 0.05 0.07 0.05 0.00 40 8 0.04 0.00 -0.10 -0.01 -0.07 0.01 0.12 0.04 -0.18 41 8 0.03 0.02 -0.08 0.00 -0.08 0.07 0.09 0.09 0.13 42 6 0.04 -0.02 -0.09 -0.01 -0.07 -0.03 0.11 -0.04 -0.27 43 1 0.04 -0.05 -0.07 -0.03 -0.10 -0.02 0.02 -0.14 -0.22 44 1 0.06 -0.03 -0.11 -0.02 -0.08 -0.07 0.14 -0.07 -0.41 45 1 0.03 -0.01 -0.07 0.01 -0.04 -0.03 0.15 0.04 -0.27 46 6 -0.02 -0.02 0.03 -0.01 0.03 -0.02 -0.03 0.00 0.01 47 6 0.01 0.03 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 48 6 0.00 0.02 0.01 0.05 0.07 0.00 -0.01 0.04 0.00 49 6 0.00 -0.01 0.02 0.04 0.11 -0.07 -0.01 0.04 -0.03 50 6 -0.01 -0.01 0.01 0.01 0.03 -0.03 -0.01 0.01 -0.01 51 1 -0.03 0.00 0.05 0.00 0.03 -0.01 -0.03 0.01 0.04 52 1 0.01 0.03 0.01 0.05 0.09 -0.01 0.00 0.06 -0.01 53 1 -0.02 -0.03 0.02 0.09 0.20 -0.05 0.01 0.07 -0.02 54 1 0.00 -0.01 0.01 -0.03 0.01 0.00 -0.03 0.01 0.01 55 1 0.05 0.04 0.01 -0.09 -0.03 -0.03 -0.03 0.01 -0.02 56 8 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.00 0.00 57 8 -0.02 0.08 0.02 0.03 -0.11 0.05 -0.02 0.00 0.01 58 1 -0.04 0.08 0.01 0.08 -0.07 0.11 -0.01 0.01 0.04 59 8 -0.04 0.03 0.01 0.10 0.07 0.08 -0.01 0.05 0.03 60 1 -0.04 0.03 0.01 0.12 0.11 0.09 0.00 0.07 0.04 61 8 0.02 -0.02 0.04 0.02 0.12 -0.21 -0.01 0.04 -0.08 62 1 0.02 -0.01 0.05 0.03 0.04 -0.22 0.00 0.01 -0.08 63 6 -0.04 -0.05 0.03 -0.03 0.02 -0.03 -0.07 -0.05 0.00 64 8 -0.04 -0.07 0.02 -0.07 0.01 -0.05 -0.10 -0.08 -0.02 65 8 -0.06 -0.06 0.04 -0.02 0.03 -0.03 -0.09 -0.05 0.02 66 6 -0.01 -0.07 0.00 -0.07 0.01 -0.05 -0.07 -0.08 -0.04 67 1 -0.01 -0.05 0.00 -0.08 0.01 -0.01 -0.07 -0.06 -0.02 68 1 -0.01 -0.09 0.00 -0.10 0.00 -0.07 -0.09 -0.11 -0.06 69 1 0.00 -0.06 -0.01 -0.04 0.02 -0.07 -0.04 -0.07 -0.06 7 8 9 A A A Frequencies -- 50.5660 56.6976 70.9372 Red. masses -- 6.2005 6.0214 7.1351 Frc consts -- 0.0093 0.0114 0.0212 IR Inten -- 1.5863 0.3539 6.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 0.01 0.00 0.08 0.02 0.01 2 6 0.02 0.00 0.02 0.00 0.03 0.01 0.06 0.02 0.05 3 6 0.00 0.01 0.03 0.02 0.01 0.00 0.05 0.02 0.05 4 6 0.00 0.05 0.01 0.00 -0.07 -0.01 0.04 0.01 0.02 5 6 0.01 0.03 0.00 0.01 -0.04 -0.01 0.05 0.02 0.00 6 1 0.00 0.01 0.03 0.00 0.03 0.01 0.03 0.03 0.06 7 1 -0.01 0.07 0.03 0.02 -0.12 -0.06 0.03 0.00 0.00 8 1 0.01 0.03 -0.01 0.01 -0.05 -0.01 0.05 0.02 -0.01 9 1 0.03 0.00 0.02 -0.04 0.03 0.03 0.05 0.02 0.06 10 8 0.03 0.01 0.02 0.01 0.02 0.00 0.08 0.01 0.04 11 8 0.02 -0.02 0.02 0.02 0.08 0.03 0.06 0.04 0.04 12 8 -0.03 0.01 0.04 0.09 0.02 -0.02 0.08 0.02 0.06 13 1 -0.06 0.00 0.07 0.14 0.01 -0.08 0.10 0.01 0.04 14 8 0.02 0.07 -0.03 -0.06 -0.12 0.06 0.01 0.00 0.03 15 1 0.01 0.06 -0.05 -0.05 -0.09 0.11 0.03 0.00 0.04 16 6 0.05 -0.02 -0.02 0.00 0.05 0.01 0.13 0.02 -0.04 17 8 0.06 -0.03 -0.02 0.02 0.05 0.01 0.19 0.02 -0.03 18 8 0.06 -0.04 -0.04 -0.02 0.08 0.01 0.14 0.01 -0.10 19 6 0.03 -0.01 -0.01 0.04 0.03 0.01 0.17 0.03 0.02 20 1 0.04 0.00 0.01 0.03 0.02 -0.01 0.18 0.06 0.01 21 1 0.03 -0.02 -0.02 0.04 0.04 0.02 0.16 0.05 0.05 22 1 0.01 -0.01 -0.01 0.06 0.02 0.01 0.16 -0.01 0.04 23 6 0.02 0.01 0.05 -0.01 -0.02 -0.06 -0.03 0.02 -0.05 24 6 0.01 -0.03 0.01 0.01 0.05 0.00 -0.02 0.03 -0.05 25 6 -0.02 -0.03 0.01 0.01 -0.02 0.05 -0.03 -0.02 -0.01 26 6 -0.01 0.03 -0.02 0.01 -0.06 0.10 -0.03 -0.01 0.02 27 6 0.01 0.02 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 28 1 0.01 0.05 0.05 -0.03 -0.05 -0.07 -0.09 0.04 -0.07 29 1 -0.06 -0.03 0.03 0.04 0.00 0.09 -0.03 -0.01 0.03 30 1 0.01 0.08 -0.02 -0.03 -0.15 0.11 -0.06 -0.03 0.02 31 1 0.01 0.05 0.04 0.00 -0.07 0.00 -0.03 -0.02 0.05 32 1 0.02 -0.03 0.02 0.02 0.10 0.02 -0.03 0.08 -0.03 33 8 0.03 -0.03 0.04 0.01 0.03 -0.07 0.02 0.03 -0.11 34 8 0.01 -0.05 -0.02 0.01 0.06 0.00 -0.02 0.01 -0.05 35 8 0.02 -0.07 0.02 -0.02 -0.05 0.02 -0.04 -0.07 -0.03 36 1 0.01 -0.10 0.05 -0.01 -0.02 0.02 -0.03 -0.05 -0.02 37 8 -0.06 0.03 -0.08 0.05 -0.03 0.21 -0.03 0.01 0.05 38 1 -0.05 -0.01 -0.07 0.07 0.03 0.20 0.03 0.01 0.07 39 6 0.03 0.01 0.11 -0.05 -0.02 -0.11 -0.07 -0.01 0.00 40 8 0.04 0.00 0.15 -0.08 -0.01 -0.01 -0.12 0.01 0.11 41 8 0.03 0.01 0.12 -0.06 -0.04 -0.24 -0.08 -0.05 -0.05 42 6 0.03 0.01 0.11 -0.06 0.04 0.11 -0.11 0.09 0.12 43 1 0.01 0.03 0.08 0.03 0.08 0.11 -0.08 0.19 0.06 44 1 0.03 0.01 0.14 -0.07 0.05 0.18 -0.16 0.12 0.23 45 1 0.06 -0.02 0.09 -0.12 0.01 0.14 -0.11 0.01 0.09 46 6 -0.03 0.02 -0.05 0.03 0.02 0.00 -0.05 0.00 -0.02 47 6 0.04 0.08 0.02 0.01 -0.02 -0.01 -0.04 -0.02 0.01 48 6 0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 49 6 0.03 -0.09 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.03 50 6 0.00 -0.06 -0.04 0.02 0.04 -0.01 -0.02 0.00 -0.05 51 1 -0.05 0.02 -0.07 0.04 0.02 0.01 -0.04 0.01 0.02 52 1 0.05 -0.06 0.04 0.00 0.00 -0.01 0.00 -0.02 0.01 53 1 0.02 -0.14 -0.02 0.01 0.02 -0.01 0.01 -0.03 -0.04 54 1 -0.01 -0.09 -0.09 0.04 0.05 -0.01 -0.01 -0.01 -0.06 55 1 0.12 0.10 0.08 -0.02 -0.02 -0.01 -0.05 -0.02 0.02 56 8 0.01 0.06 0.00 0.02 0.01 0.00 -0.05 0.00 -0.01 57 8 -0.02 0.20 -0.01 0.02 -0.05 -0.01 -0.04 -0.02 0.03 58 1 -0.07 0.15 -0.08 0.04 -0.04 0.01 -0.02 -0.03 0.02 59 8 -0.04 -0.03 -0.10 0.04 0.00 0.01 -0.01 -0.02 0.01 60 1 -0.03 -0.09 -0.10 0.05 0.00 0.01 -0.03 -0.01 0.00 61 8 0.05 -0.09 0.05 0.00 0.03 0.01 -0.02 -0.02 -0.01 62 1 0.05 -0.07 0.06 0.01 0.04 0.02 -0.03 -0.01 -0.02 63 6 -0.05 0.02 -0.07 0.04 0.02 0.00 -0.13 -0.05 -0.05 64 8 -0.20 -0.03 -0.12 -0.09 -0.06 -0.06 -0.07 -0.01 -0.02 65 8 0.04 0.07 -0.05 0.14 0.07 0.06 -0.28 -0.12 -0.11 66 6 -0.26 -0.05 -0.16 -0.21 -0.11 -0.14 0.14 0.06 0.08 67 1 -0.27 -0.08 -0.06 -0.23 -0.19 -0.07 0.16 0.21 0.04 68 1 -0.35 -0.08 -0.22 -0.29 -0.14 -0.19 0.21 0.07 0.13 69 1 -0.20 -0.01 -0.22 -0.20 -0.02 -0.21 0.18 -0.06 0.16 10 11 12 A A A Frequencies -- 77.6821 84.4928 86.6169 Red. masses -- 6.6304 7.1412 6.3537 Frc consts -- 0.0236 0.0300 0.0281 IR Inten -- 3.8852 2.5140 8.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.02 -0.12 -0.03 2 6 -0.04 0.07 -0.03 -0.05 0.00 -0.01 -0.03 -0.04 -0.05 3 6 0.00 0.05 -0.03 -0.06 0.01 -0.01 0.02 0.06 0.03 4 6 -0.01 -0.04 -0.02 -0.06 0.01 -0.01 -0.02 0.00 -0.01 5 6 -0.02 -0.05 -0.01 -0.05 0.00 -0.02 -0.01 -0.07 -0.02 6 1 -0.01 0.08 -0.04 -0.06 0.01 -0.01 -0.01 0.19 0.03 7 1 0.03 -0.09 -0.05 -0.06 0.01 -0.01 0.02 0.01 0.02 8 1 -0.02 -0.10 -0.01 -0.05 0.00 -0.02 -0.01 0.00 0.00 9 1 -0.05 0.06 -0.03 -0.05 0.00 -0.02 -0.11 -0.02 -0.15 10 8 -0.04 0.05 -0.03 -0.05 0.00 -0.02 -0.02 -0.20 -0.03 11 8 -0.02 0.09 -0.01 -0.03 0.01 0.01 -0.02 0.01 -0.02 12 8 0.07 0.06 -0.05 -0.06 0.01 0.00 0.13 0.03 0.17 13 1 0.08 0.03 -0.06 -0.02 0.02 -0.03 0.20 -0.06 0.13 14 8 -0.09 -0.08 0.03 -0.07 0.02 -0.02 -0.11 0.03 -0.05 15 1 -0.08 -0.06 0.06 -0.06 0.01 -0.03 -0.08 0.01 -0.09 16 6 -0.09 0.00 0.03 -0.09 0.00 0.01 -0.03 0.01 -0.01 17 8 -0.13 -0.01 0.01 -0.13 0.02 0.01 0.01 0.08 0.07 18 8 -0.10 0.02 0.09 -0.09 0.01 0.05 -0.09 0.09 -0.04 19 6 -0.13 -0.01 -0.04 -0.11 0.00 -0.02 0.12 -0.02 0.13 20 1 -0.13 -0.02 -0.02 -0.11 -0.03 -0.02 0.08 -0.08 0.02 21 1 -0.13 -0.04 -0.09 -0.09 -0.01 -0.03 0.15 0.10 0.25 22 1 -0.14 0.05 -0.06 -0.09 0.02 -0.03 0.24 -0.14 0.17 23 6 0.07 -0.02 0.02 -0.02 0.04 0.01 -0.01 0.01 -0.01 24 6 0.03 -0.08 0.00 0.06 0.09 -0.01 0.00 0.00 -0.04 25 6 -0.02 -0.04 -0.01 0.06 0.05 0.02 0.02 0.05 -0.08 26 6 -0.02 -0.01 0.04 0.06 0.02 0.04 0.01 0.01 -0.02 27 6 0.02 0.03 -0.01 0.01 0.01 0.03 -0.01 0.01 -0.02 28 1 0.10 -0.04 0.03 -0.08 0.07 -0.01 0.00 0.01 -0.01 29 1 -0.03 -0.05 -0.04 0.07 0.06 0.06 0.06 0.04 -0.14 30 1 -0.06 -0.06 0.04 0.04 0.01 0.04 -0.04 -0.02 -0.02 31 1 0.05 0.06 -0.04 0.02 -0.02 0.00 0.00 0.01 -0.03 32 1 0.06 -0.10 0.01 0.07 0.12 0.00 -0.02 -0.03 -0.07 33 8 0.03 -0.07 0.05 0.05 0.08 -0.06 -0.01 0.01 -0.01 34 8 0.05 -0.10 -0.06 0.06 0.08 -0.02 -0.02 0.00 -0.01 35 8 -0.03 -0.03 -0.01 0.06 0.02 0.01 -0.01 0.13 -0.07 36 1 -0.02 0.00 -0.02 0.05 -0.01 0.02 -0.02 0.11 -0.12 37 8 -0.03 0.02 0.11 0.10 0.01 0.06 0.07 0.00 0.05 38 1 -0.01 0.07 0.10 0.06 0.03 0.05 0.10 0.04 0.05 39 6 0.10 0.00 0.00 -0.06 0.02 0.05 0.00 0.01 -0.02 40 8 0.13 -0.04 0.14 -0.10 0.06 -0.02 0.01 0.01 -0.02 41 8 0.10 0.04 -0.13 -0.06 -0.03 0.14 0.00 0.02 -0.03 42 6 0.14 -0.06 0.18 -0.11 0.11 -0.11 0.01 -0.01 0.00 43 1 0.15 -0.01 0.15 -0.14 0.13 -0.13 0.01 -0.01 0.00 44 1 0.17 -0.05 0.25 -0.16 0.12 -0.11 0.02 -0.01 0.00 45 1 0.10 -0.13 0.18 -0.05 0.11 -0.14 0.00 -0.01 0.00 46 6 -0.03 0.00 -0.03 0.08 0.02 -0.01 0.00 -0.07 0.02 47 6 0.02 0.03 0.03 0.11 0.00 0.04 0.02 0.02 0.04 48 6 0.06 0.01 0.02 0.12 -0.07 0.02 0.01 -0.06 0.01 49 6 0.06 0.00 -0.04 0.12 -0.06 0.01 0.00 -0.04 0.01 50 6 0.01 -0.05 -0.04 0.11 0.02 -0.05 0.00 -0.02 0.00 51 1 -0.04 0.01 -0.04 0.07 0.05 0.04 0.06 -0.10 0.04 52 1 0.09 0.01 0.04 0.12 -0.12 0.06 0.00 -0.11 0.04 53 1 0.10 0.04 -0.04 0.14 -0.11 -0.02 0.04 -0.01 0.01 54 1 -0.03 -0.08 -0.05 0.15 0.02 -0.10 0.03 -0.01 0.00 55 1 0.04 0.04 0.05 0.12 0.01 0.10 0.18 0.05 0.07 56 8 -0.01 0.03 0.00 0.08 0.04 0.01 -0.06 -0.13 -0.01 57 8 0.00 0.06 0.06 0.09 0.03 0.04 -0.10 0.24 0.08 58 1 0.01 0.05 0.05 0.10 -0.01 -0.02 -0.16 0.15 -0.06 59 8 0.05 0.01 0.02 0.14 -0.09 -0.05 0.01 -0.08 -0.09 60 1 0.05 0.02 0.02 0.12 -0.14 -0.06 0.09 -0.16 -0.07 61 8 0.06 0.00 -0.12 0.09 -0.05 0.08 -0.05 -0.02 -0.03 62 1 0.07 -0.05 -0.12 0.06 0.01 0.08 -0.04 -0.03 -0.03 63 6 -0.07 0.00 -0.06 -0.04 -0.08 -0.04 0.03 -0.02 0.01 64 8 -0.05 0.05 -0.04 -0.07 -0.14 -0.08 0.04 0.01 0.03 65 8 -0.13 -0.03 -0.11 -0.14 -0.13 -0.04 0.07 -0.01 -0.01 66 6 0.09 0.10 0.06 0.09 -0.10 -0.06 -0.01 0.00 0.05 67 1 0.10 0.21 0.05 0.10 0.02 -0.03 -0.01 -0.04 0.04 68 1 0.12 0.11 0.08 0.09 -0.15 -0.07 0.00 0.04 0.07 69 1 0.14 0.01 0.10 0.18 -0.14 -0.06 -0.05 0.00 0.07 13 14 15 A A A Frequencies -- 91.3400 97.1717 111.2406 Red. masses -- 6.7223 7.1212 7.3704 Frc consts -- 0.0330 0.0396 0.0537 IR Inten -- 0.2106 1.9497 8.6670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.03 0.02 0.06 0.01 -0.04 0.00 0.05 2 6 0.02 0.04 0.07 0.03 0.00 0.01 -0.03 -0.06 0.06 3 6 -0.03 -0.04 0.00 0.01 -0.03 -0.02 -0.08 -0.04 0.07 4 6 -0.01 0.00 0.02 0.03 -0.01 0.01 -0.08 0.00 0.06 5 6 0.00 0.08 0.02 0.02 0.06 0.02 -0.06 0.06 0.05 6 1 -0.02 -0.14 0.01 0.02 -0.09 -0.02 -0.08 -0.08 0.08 7 1 -0.04 -0.03 -0.03 0.00 -0.02 -0.03 -0.12 -0.02 0.02 8 1 -0.01 0.02 0.00 0.02 0.05 0.02 -0.07 0.11 0.03 9 1 0.09 0.03 0.15 0.06 0.00 0.04 -0.03 -0.05 0.05 10 8 0.01 0.18 0.04 0.02 0.06 0.01 -0.03 -0.06 0.07 11 8 0.01 0.00 0.04 0.01 -0.04 0.00 -0.03 -0.07 0.06 12 8 -0.11 -0.01 -0.11 -0.03 -0.02 -0.07 -0.16 -0.05 0.07 13 1 -0.12 0.07 -0.13 -0.02 0.03 -0.10 -0.19 -0.02 0.09 14 8 0.05 -0.05 0.09 0.09 -0.04 0.05 -0.08 -0.04 0.12 15 1 0.06 -0.01 0.15 0.10 -0.01 0.09 -0.01 -0.01 0.16 16 6 0.04 0.00 0.00 0.03 0.00 0.00 0.01 -0.02 0.00 17 8 0.03 -0.08 -0.07 0.03 -0.03 -0.03 0.07 -0.02 0.01 18 8 0.09 -0.07 0.02 0.06 -0.04 0.00 0.03 -0.03 -0.05 19 6 -0.10 0.03 -0.11 -0.03 0.02 -0.04 0.07 -0.03 0.05 20 1 -0.04 0.10 0.03 -0.01 0.05 0.02 0.06 -0.02 0.02 21 1 -0.11 -0.09 -0.24 -0.04 -0.03 -0.10 0.07 0.01 0.10 22 1 -0.24 0.14 -0.15 -0.10 0.06 -0.06 0.09 -0.08 0.07 23 6 -0.03 -0.01 -0.02 0.03 -0.01 0.06 -0.01 0.01 0.07 24 6 0.01 0.00 -0.05 0.00 -0.02 0.05 0.01 0.02 0.04 25 6 -0.01 0.00 -0.04 0.07 0.10 -0.06 -0.03 0.03 0.04 26 6 -0.02 -0.02 0.02 0.06 0.00 0.01 -0.03 0.08 -0.03 27 6 -0.02 -0.02 0.03 0.02 -0.01 0.01 -0.03 0.03 0.06 28 1 -0.08 -0.01 -0.04 0.13 -0.04 0.10 0.03 -0.06 0.08 29 1 0.02 0.00 -0.04 0.16 0.08 -0.20 -0.08 0.02 0.06 30 1 -0.06 -0.04 0.03 0.01 -0.03 0.01 0.05 0.21 -0.05 31 1 -0.03 -0.04 0.04 0.03 -0.01 0.00 -0.03 0.06 0.08 32 1 0.00 0.02 -0.04 -0.01 -0.14 0.00 0.07 -0.01 0.07 33 8 0.02 0.00 -0.07 -0.06 -0.02 0.18 -0.04 0.02 0.12 34 8 0.00 -0.01 -0.05 -0.01 0.01 0.09 0.03 0.00 -0.05 35 8 -0.05 0.01 -0.05 0.02 0.32 -0.02 0.02 -0.01 0.06 36 1 -0.03 0.05 -0.06 -0.03 0.22 -0.16 0.02 -0.01 0.10 37 8 0.02 -0.02 0.07 0.18 -0.03 0.09 -0.10 0.03 -0.23 38 1 -0.01 0.00 0.06 0.09 0.02 0.04 -0.11 -0.07 -0.20 39 6 -0.04 -0.02 0.01 0.02 0.00 -0.05 0.00 0.06 -0.12 40 8 -0.05 -0.01 0.00 0.02 0.01 -0.08 -0.01 0.07 -0.19 41 8 -0.04 -0.04 0.04 0.01 0.01 -0.12 -0.02 0.08 -0.28 42 6 -0.06 0.00 -0.04 0.03 -0.03 0.05 0.02 0.01 0.09 43 1 -0.07 0.00 -0.04 0.09 -0.05 0.08 0.15 0.02 0.13 44 1 -0.07 0.01 -0.05 0.08 -0.04 0.05 0.10 0.01 0.15 45 1 -0.03 0.01 -0.05 -0.05 -0.03 0.09 -0.15 -0.02 0.17 46 6 0.02 -0.10 0.02 -0.02 0.04 0.01 0.03 0.00 -0.03 47 6 0.03 0.01 0.04 -0.02 0.02 0.01 0.05 0.00 0.02 48 6 0.05 -0.02 0.01 -0.06 -0.10 0.00 0.08 0.00 0.00 49 6 0.04 0.01 -0.02 -0.07 -0.06 0.04 0.07 0.01 -0.03 50 6 0.02 -0.01 -0.02 -0.03 -0.02 0.03 0.04 0.00 -0.04 51 1 0.11 -0.14 0.05 -0.06 0.06 -0.01 0.04 -0.01 -0.01 52 1 0.04 -0.05 0.03 -0.10 -0.17 0.04 0.08 -0.01 0.02 53 1 0.08 0.05 -0.02 -0.05 -0.03 0.04 0.10 0.01 -0.03 54 1 0.05 0.02 0.00 -0.04 -0.03 0.02 0.04 0.00 -0.05 55 1 0.20 0.04 0.03 -0.01 0.02 0.09 0.06 0.01 0.02 56 8 -0.09 -0.20 -0.03 0.02 0.08 0.03 0.01 -0.02 -0.02 57 8 -0.11 0.24 0.15 -0.01 0.04 -0.09 0.03 0.02 0.07 58 1 -0.16 0.16 0.03 -0.03 -0.01 -0.18 0.04 0.01 0.05 59 8 0.06 -0.03 -0.04 -0.05 -0.13 -0.13 0.12 -0.01 0.00 60 1 0.19 -0.09 -0.01 -0.12 -0.21 -0.15 0.15 -0.02 0.01 61 8 0.00 0.02 -0.09 -0.14 -0.04 0.04 0.07 0.01 -0.04 62 1 0.05 -0.02 -0.08 -0.19 -0.01 0.02 0.11 -0.01 -0.03 63 6 0.07 -0.03 0.01 -0.07 -0.01 0.00 0.02 -0.02 -0.03 64 8 0.08 0.03 0.05 -0.10 -0.05 -0.02 0.00 -0.03 -0.05 65 8 0.13 -0.01 -0.02 -0.11 -0.03 0.01 0.01 -0.02 -0.03 66 6 -0.02 0.01 0.06 0.01 -0.02 0.00 0.06 -0.01 -0.02 67 1 -0.02 -0.07 0.04 0.02 0.08 0.02 0.06 0.04 -0.01 68 1 -0.01 0.07 0.08 0.02 -0.05 -0.01 0.06 -0.02 -0.02 69 1 -0.09 0.02 0.08 0.08 -0.06 0.00 0.10 -0.04 -0.02 16 17 18 A A A Frequencies -- 117.0111 119.6322 122.7862 Red. masses -- 3.9844 3.9002 4.9049 Frc consts -- 0.0321 0.0329 0.0436 IR Inten -- 3.8797 4.5052 8.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 -0.05 0.00 -0.03 0.05 -0.01 2 6 0.00 0.01 0.00 0.01 0.00 0.02 -0.03 -0.01 -0.06 3 6 0.00 0.04 0.03 0.01 -0.02 0.00 0.00 0.07 0.00 4 6 -0.02 0.00 0.02 0.01 -0.03 0.00 -0.02 0.04 0.00 5 6 -0.02 0.00 0.01 0.00 -0.13 -0.01 -0.01 0.21 0.01 6 1 -0.01 0.08 0.03 0.01 -0.03 0.00 -0.01 0.13 0.00 7 1 0.00 -0.03 -0.01 0.04 0.03 0.08 -0.05 -0.07 -0.14 8 1 -0.02 0.00 0.01 0.00 -0.20 -0.02 -0.01 0.35 0.04 9 1 0.02 0.02 -0.01 0.04 -0.01 0.05 -0.06 0.00 -0.15 10 8 -0.02 0.02 0.02 0.01 0.05 0.01 -0.02 -0.12 -0.03 11 8 -0.02 -0.03 -0.02 0.01 -0.02 0.01 -0.02 -0.02 -0.05 12 8 0.03 0.03 0.07 0.01 -0.02 -0.01 0.04 0.05 0.09 13 1 0.02 -0.01 0.10 -0.03 -0.03 0.04 0.13 0.02 0.00 14 8 -0.09 -0.03 0.06 0.00 0.07 -0.13 -0.06 -0.13 0.23 15 1 -0.02 -0.01 0.08 -0.13 0.00 -0.21 0.24 0.00 0.36 16 6 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 -0.03 17 8 0.16 -0.12 -0.09 0.14 -0.11 -0.06 0.00 -0.03 -0.06 18 8 -0.05 0.09 0.02 -0.09 0.13 0.07 0.01 -0.03 -0.04 19 6 -0.09 0.06 0.06 -0.08 0.06 0.08 -0.07 0.02 0.00 20 1 0.06 0.22 0.44 0.06 0.20 0.44 -0.01 0.05 0.17 21 1 -0.01 -0.10 -0.17 -0.01 -0.09 -0.13 0.00 -0.04 -0.11 22 1 -0.51 0.18 0.01 -0.48 0.17 0.04 -0.25 0.08 -0.03 23 6 -0.03 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 -0.02 24 6 -0.01 -0.02 -0.05 0.01 0.01 0.03 0.01 0.01 -0.02 25 6 0.00 0.00 -0.06 0.02 0.01 0.03 0.04 0.01 -0.03 26 6 -0.01 0.00 -0.05 0.02 0.01 0.01 0.04 0.00 -0.03 27 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.04 28 1 -0.05 -0.01 -0.04 0.03 0.00 0.03 -0.01 0.02 -0.03 29 1 0.00 -0.01 -0.08 0.02 0.01 0.04 0.03 0.01 -0.02 30 1 -0.02 0.01 -0.05 0.04 0.02 0.01 0.04 -0.01 -0.03 31 1 -0.03 -0.02 -0.02 0.01 -0.01 0.01 0.02 -0.02 -0.06 32 1 -0.03 -0.02 -0.07 0.02 0.01 0.03 -0.02 0.01 -0.03 33 8 -0.01 -0.02 -0.06 0.00 0.01 0.04 0.01 0.01 -0.04 34 8 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.02 0.02 35 8 -0.01 0.01 -0.06 0.03 0.01 0.04 0.05 0.00 -0.02 36 1 -0.01 0.01 -0.06 0.02 -0.01 0.04 0.04 -0.03 -0.01 37 8 0.00 -0.01 -0.05 0.02 0.00 -0.02 0.06 -0.01 -0.02 38 1 0.00 -0.01 -0.05 0.00 -0.01 -0.02 0.07 0.00 -0.02 39 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 40 8 0.02 -0.03 0.04 -0.02 0.02 -0.04 0.02 -0.02 0.05 41 8 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 42 6 0.01 -0.04 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 43 1 -0.02 -0.04 -0.02 0.02 0.02 0.03 -0.03 -0.02 -0.03 44 1 0.01 -0.04 -0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.06 45 1 0.03 -0.04 -0.02 -0.05 0.02 0.03 0.06 0.01 -0.05 46 6 -0.02 0.06 -0.01 0.03 -0.04 0.01 0.03 -0.04 0.02 47 6 0.01 0.03 0.05 0.00 -0.03 -0.04 0.00 -0.03 -0.05 48 6 0.02 -0.03 0.04 -0.01 0.03 -0.03 -0.02 0.04 -0.02 49 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 50 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.00 0.02 51 1 -0.07 0.08 -0.04 0.06 -0.06 0.04 0.05 -0.05 0.03 52 1 0.02 -0.06 0.07 -0.01 0.06 -0.06 0.00 0.09 -0.06 53 1 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.06 -0.04 0.01 54 1 -0.01 -0.02 -0.04 0.02 0.02 0.03 0.03 0.02 0.03 55 1 -0.02 0.03 0.10 0.02 -0.03 -0.09 0.01 -0.03 -0.10 56 8 0.04 0.12 0.04 -0.02 -0.10 -0.03 0.01 -0.07 -0.02 57 8 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.03 -0.04 58 1 0.06 -0.01 -0.01 -0.03 0.00 0.01 -0.02 0.00 0.01 59 8 0.03 -0.04 -0.02 -0.03 0.04 0.02 -0.08 0.07 0.04 60 1 -0.01 -0.07 -0.03 -0.01 0.07 0.02 -0.08 0.12 0.05 61 8 0.00 -0.02 0.02 0.01 0.01 0.01 0.03 -0.02 0.06 62 1 -0.05 0.00 0.00 0.04 0.00 0.02 0.03 0.00 0.07 63 6 0.00 0.03 0.02 0.00 -0.02 -0.02 0.01 -0.01 -0.01 64 8 0.17 0.03 0.05 -0.16 -0.03 -0.05 -0.17 -0.02 -0.04 65 8 -0.07 0.00 0.07 0.07 0.00 -0.05 0.09 0.02 -0.04 66 6 -0.03 -0.05 -0.07 0.04 0.04 0.06 0.04 0.05 0.07 67 1 -0.04 -0.21 -0.06 0.06 0.21 0.06 0.06 0.22 0.07 68 1 -0.07 -0.06 -0.10 0.08 0.04 0.09 0.08 0.05 0.09 69 1 -0.10 0.07 -0.13 0.13 -0.07 0.12 0.13 -0.07 0.12 19 20 21 A A A Frequencies -- 127.9920 133.6677 140.6852 Red. masses -- 6.0540 4.7535 6.3053 Frc consts -- 0.0584 0.0500 0.0735 IR Inten -- 0.3058 2.0578 2.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 0.00 -0.01 -0.03 -0.02 -0.01 0.04 2 6 0.07 0.07 0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.07 3 6 0.04 0.10 0.06 0.02 0.00 -0.03 -0.06 -0.05 0.04 4 6 -0.02 -0.03 0.00 0.03 0.02 -0.02 -0.06 -0.02 0.04 5 6 0.02 -0.11 -0.03 0.02 0.08 -0.01 -0.05 -0.08 0.02 6 1 0.00 0.19 0.07 0.02 0.02 -0.04 -0.06 -0.11 0.06 7 1 0.06 -0.07 -0.02 0.00 0.00 -0.05 -0.05 0.01 0.08 8 1 0.01 -0.26 -0.07 0.02 0.16 0.01 -0.05 -0.14 -0.01 9 1 0.19 0.08 0.06 -0.07 -0.01 -0.08 0.05 -0.02 0.12 10 8 0.04 0.22 0.02 0.00 -0.10 -0.04 -0.01 0.07 0.06 11 8 0.02 -0.08 -0.01 0.00 0.04 -0.01 -0.01 -0.05 0.04 12 8 0.14 0.09 0.13 0.03 0.00 -0.02 -0.14 -0.04 0.00 13 1 0.00 -0.06 0.34 0.11 0.02 -0.11 -0.17 0.01 0.02 14 8 -0.22 -0.04 0.03 0.07 -0.02 0.02 -0.07 0.03 -0.03 15 1 -0.22 -0.04 0.02 0.14 0.01 0.05 -0.16 -0.01 -0.06 16 6 0.02 0.04 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.03 17 8 -0.09 0.08 0.02 0.01 -0.03 -0.03 0.00 0.00 0.04 18 8 0.06 -0.01 0.04 -0.03 0.02 0.00 0.01 -0.02 0.01 19 6 -0.02 0.03 -0.13 -0.05 0.02 0.03 0.05 -0.03 0.01 20 1 -0.08 -0.03 -0.29 0.00 0.05 0.18 0.01 -0.06 -0.10 21 1 -0.08 0.04 -0.09 0.01 -0.03 -0.06 0.02 0.01 0.07 22 1 0.17 0.06 -0.15 -0.21 0.06 0.01 0.16 -0.07 0.02 23 6 0.02 -0.03 0.04 0.05 0.02 0.06 -0.04 0.02 -0.03 24 6 0.01 -0.06 0.01 0.01 -0.01 0.07 0.02 0.06 -0.07 25 6 0.03 0.00 -0.04 0.01 0.01 0.06 0.06 0.06 -0.07 26 6 0.03 0.00 -0.06 0.03 0.01 0.03 0.04 0.02 -0.01 27 6 0.02 -0.03 0.00 0.04 0.03 0.00 -0.01 -0.01 0.04 28 1 0.07 -0.01 0.06 0.12 0.02 0.08 -0.13 -0.01 -0.06 29 1 0.03 -0.01 -0.08 0.01 0.01 0.06 0.08 0.06 -0.07 30 1 0.06 0.07 -0.07 0.04 -0.02 0.04 -0.01 0.04 -0.01 31 1 0.02 -0.01 0.00 0.06 0.04 -0.02 -0.03 -0.04 0.06 32 1 0.01 -0.11 -0.01 0.04 -0.03 0.08 -0.03 0.07 -0.09 33 8 -0.02 -0.05 0.09 -0.01 0.00 0.13 0.04 0.06 -0.12 34 8 0.01 -0.06 0.01 0.02 -0.03 0.01 -0.01 0.07 0.00 35 8 0.06 0.05 0.00 0.05 0.02 0.09 0.06 0.07 -0.07 36 1 0.04 0.01 -0.02 0.02 -0.03 0.08 0.02 0.00 -0.09 37 8 0.03 -0.03 -0.14 0.02 0.03 0.06 0.14 -0.03 0.02 38 1 -0.02 -0.04 -0.14 0.04 0.04 0.06 0.05 -0.01 -0.02 39 6 -0.04 -0.04 0.01 0.00 0.02 0.01 0.02 0.04 -0.03 40 8 -0.10 0.01 -0.10 -0.05 0.07 -0.09 0.10 -0.05 0.16 41 8 -0.04 -0.10 0.03 0.00 -0.03 0.03 0.02 0.11 -0.14 42 6 -0.08 0.03 0.00 -0.04 0.09 0.03 0.08 -0.06 -0.05 43 1 -0.03 0.04 0.01 0.03 0.15 0.01 -0.05 -0.08 -0.08 44 1 -0.08 0.03 0.03 -0.03 0.11 0.12 0.06 -0.06 -0.11 45 1 -0.14 0.01 0.02 -0.10 0.04 0.05 0.20 -0.04 -0.11 46 6 0.00 -0.04 0.00 0.00 -0.05 -0.02 0.04 -0.05 0.01 47 6 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 0.01 -0.03 -0.04 48 6 -0.01 0.02 0.00 0.00 0.03 -0.02 -0.01 0.04 -0.02 49 6 0.00 -0.03 0.00 0.00 -0.02 -0.03 0.00 -0.05 0.01 50 6 0.00 -0.05 0.01 0.00 -0.03 -0.02 0.04 0.01 -0.01 51 1 -0.01 -0.04 -0.02 0.03 -0.06 0.00 0.07 -0.05 0.04 52 1 0.02 0.06 -0.03 0.03 0.09 -0.05 0.04 0.13 -0.07 53 1 -0.02 -0.03 0.01 -0.02 -0.05 -0.03 -0.05 -0.13 -0.01 54 1 -0.02 -0.05 0.02 -0.01 -0.03 -0.01 0.09 0.03 -0.03 55 1 0.01 -0.01 -0.04 0.01 -0.03 -0.08 0.02 -0.03 -0.10 56 8 0.02 -0.03 0.00 -0.03 -0.08 -0.04 0.01 -0.08 -0.02 57 8 0.01 -0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.03 -0.03 58 1 -0.01 0.01 0.02 -0.04 0.01 0.06 -0.03 0.02 0.04 59 8 -0.06 0.04 0.04 -0.06 0.06 0.05 -0.14 0.10 0.08 60 1 -0.08 0.08 0.04 -0.03 0.12 0.06 -0.16 0.19 0.09 61 8 0.04 -0.04 0.00 0.05 -0.04 -0.01 0.06 -0.06 0.14 62 1 0.04 -0.05 0.00 0.11 -0.06 0.01 0.02 0.01 0.13 63 6 0.01 -0.01 -0.01 -0.01 -0.03 -0.05 -0.01 -0.03 -0.04 64 8 0.02 0.02 0.01 0.18 0.09 0.04 0.05 0.06 0.02 65 8 0.02 -0.01 -0.04 -0.12 -0.09 -0.13 -0.07 -0.07 -0.13 66 6 -0.04 0.01 0.00 -0.17 -0.02 -0.06 -0.12 0.02 0.00 67 1 -0.04 -0.04 0.00 -0.20 -0.32 -0.10 -0.13 -0.13 -0.04 68 1 -0.05 0.02 0.00 -0.21 0.05 -0.06 -0.13 0.08 0.01 69 1 -0.06 0.03 0.00 -0.37 0.12 -0.09 -0.24 0.07 0.00 22 23 24 A A A Frequencies -- 149.6914 159.3466 163.6188 Red. masses -- 5.2741 2.9422 1.9259 Frc consts -- 0.0696 0.0440 0.0304 IR Inten -- 7.8399 2.6964 0.1472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 0.00 0.01 0.02 -0.01 -0.01 2 6 0.03 -0.01 -0.01 -0.02 0.03 -0.02 0.01 -0.02 0.02 3 6 0.03 0.02 0.01 0.01 0.02 -0.02 0.00 -0.02 0.01 4 6 0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 5 6 0.02 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 -0.01 6 1 0.02 0.06 0.01 0.02 0.02 -0.03 -0.01 -0.02 0.02 7 1 0.02 -0.02 -0.03 0.03 0.00 0.00 -0.02 0.00 0.00 8 1 0.02 0.00 -0.02 0.00 0.00 0.03 0.01 0.02 -0.02 9 1 0.05 0.00 -0.02 -0.03 0.03 -0.02 -0.02 -0.02 0.02 10 8 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.02 -0.04 0.00 11 8 0.01 -0.05 -0.01 -0.02 0.04 -0.02 0.02 0.01 0.03 12 8 0.06 0.01 0.05 0.02 0.03 -0.05 0.00 -0.02 0.02 13 1 0.01 -0.05 0.12 0.02 0.04 -0.05 0.01 -0.02 0.01 14 8 -0.02 -0.02 0.01 0.03 0.00 0.01 0.01 0.00 -0.02 15 1 0.01 -0.01 0.02 0.02 0.01 0.02 -0.01 -0.01 -0.03 16 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 17 8 -0.04 0.03 -0.01 0.08 -0.05 -0.02 -0.07 0.06 0.02 18 8 0.02 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.00 19 6 -0.02 0.02 -0.05 -0.01 0.01 0.05 0.03 -0.01 -0.03 20 1 0.00 -0.03 0.07 -0.07 0.18 -0.31 0.11 -0.21 0.43 21 1 0.05 -0.04 -0.16 -0.26 0.15 0.36 0.36 -0.19 -0.43 22 1 -0.11 0.12 -0.08 0.25 -0.27 0.14 -0.31 0.32 -0.15 23 6 0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 0.01 24 6 0.01 0.05 0.09 -0.02 -0.02 0.04 0.00 -0.01 0.00 25 6 0.03 0.00 0.12 -0.03 0.01 0.01 -0.02 0.00 0.00 26 6 0.05 -0.01 0.01 -0.03 0.01 0.00 -0.02 0.02 0.01 27 6 0.02 -0.03 -0.01 -0.01 0.02 -0.02 0.01 0.01 0.03 28 1 0.04 -0.03 0.03 0.05 -0.01 0.04 0.00 0.00 0.01 29 1 0.03 0.01 0.17 -0.02 0.00 -0.03 -0.02 0.00 -0.02 30 1 0.15 0.02 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 31 1 0.02 -0.05 -0.02 0.00 0.04 -0.02 0.00 0.02 0.04 32 1 0.06 0.06 0.12 0.01 -0.04 0.04 -0.01 0.00 0.00 33 8 -0.05 0.03 0.08 -0.03 -0.02 0.08 0.03 0.00 -0.01 34 8 0.02 0.11 0.04 0.00 -0.06 0.00 0.00 -0.05 0.00 35 8 0.07 -0.03 0.14 -0.02 0.07 0.04 -0.03 0.02 -0.01 36 1 0.07 -0.03 0.18 -0.03 0.05 0.00 -0.03 0.03 -0.02 37 8 0.00 -0.03 -0.09 -0.04 0.02 0.00 -0.04 0.02 -0.02 38 1 -0.01 -0.08 -0.08 -0.04 0.02 0.00 -0.01 0.00 0.00 39 6 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.01 -0.01 40 8 0.05 -0.08 0.20 -0.04 -0.03 0.15 -0.02 0.01 0.06 41 8 0.00 0.02 -0.08 -0.04 -0.03 -0.10 -0.01 0.00 -0.07 42 6 0.01 -0.06 -0.13 -0.08 0.02 -0.17 -0.03 0.05 -0.07 43 1 -0.17 -0.12 -0.15 -0.24 0.00 -0.20 -0.09 0.05 -0.09 44 1 -0.05 -0.07 -0.27 -0.16 0.02 -0.27 -0.08 0.06 -0.10 45 1 0.22 0.02 -0.21 0.12 0.08 -0.25 0.05 0.07 -0.11 46 6 0.00 0.04 -0.01 0.01 -0.03 0.00 0.01 -0.02 0.03 47 6 -0.07 -0.03 -0.03 0.04 0.01 0.01 0.03 0.01 0.01 48 6 -0.02 0.00 -0.05 0.03 0.00 0.02 0.00 -0.01 0.01 49 6 -0.03 0.10 -0.03 0.03 -0.03 0.01 0.00 -0.01 0.01 50 6 -0.01 0.11 -0.02 0.00 -0.05 0.01 0.01 -0.04 0.03 51 1 0.07 0.02 0.05 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 52 1 -0.10 -0.08 -0.03 0.05 0.03 0.01 0.01 0.00 0.01 53 1 -0.04 0.09 -0.03 0.04 -0.01 0.01 0.01 0.04 0.02 54 1 -0.02 0.11 0.00 0.00 -0.06 0.01 0.01 -0.03 0.05 55 1 -0.07 -0.03 -0.04 0.05 0.01 0.01 0.04 0.01 0.01 56 8 -0.11 -0.06 -0.07 0.05 0.01 0.02 0.06 0.01 0.03 57 8 -0.10 -0.01 0.04 0.05 0.01 0.00 0.04 0.02 -0.04 58 1 -0.05 -0.05 -0.03 0.03 0.03 0.02 0.02 0.01 -0.04 59 8 0.12 -0.06 -0.11 -0.02 0.02 0.04 -0.02 0.00 0.00 60 1 0.30 -0.16 -0.07 -0.05 0.05 0.03 -0.09 0.01 -0.01 61 8 -0.06 0.10 0.00 0.03 -0.03 -0.04 -0.02 0.00 -0.06 62 1 0.02 0.11 0.04 0.04 -0.07 -0.04 -0.01 -0.04 -0.07 63 6 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.02 64 8 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 65 8 -0.08 -0.03 0.00 0.04 0.00 -0.01 0.01 -0.01 -0.01 66 6 -0.02 -0.03 -0.04 0.02 0.00 0.00 -0.03 0.01 0.03 67 1 -0.02 -0.09 -0.11 0.01 0.02 0.04 -0.03 0.01 0.08 68 1 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.06 0.01 0.01 69 1 -0.10 -0.01 -0.02 0.07 -0.01 -0.02 0.01 0.01 0.02 25 26 27 A A A Frequencies -- 167.9034 180.7621 188.2938 Red. masses -- 3.9654 4.3579 4.9627 Frc consts -- 0.0659 0.0839 0.1037 IR Inten -- 3.6647 3.8632 7.4452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.08 0.00 0.06 0.01 0.03 -0.02 2 6 -0.01 0.01 0.00 -0.04 0.10 -0.05 -0.01 -0.05 0.03 3 6 0.02 0.00 0.00 0.01 0.09 -0.05 0.03 -0.06 0.02 4 6 0.02 -0.01 0.00 0.03 0.01 0.03 0.02 -0.03 -0.02 5 6 0.00 -0.01 0.01 -0.04 -0.05 0.07 0.02 0.02 -0.02 6 1 0.01 0.01 -0.01 0.05 0.06 -0.08 -0.01 0.03 0.04 7 1 0.02 0.00 0.01 0.11 -0.01 0.04 -0.03 0.00 -0.01 8 1 0.00 -0.02 0.02 -0.03 -0.13 0.11 0.02 0.06 -0.01 9 1 -0.01 0.01 0.01 0.00 0.10 -0.06 -0.03 -0.06 0.06 10 8 -0.01 0.01 0.01 -0.10 0.09 0.02 0.01 -0.02 0.00 11 8 -0.02 0.01 -0.01 -0.07 0.03 -0.09 -0.01 -0.01 0.02 12 8 0.04 0.00 -0.01 0.01 0.11 -0.13 0.14 -0.07 0.11 13 1 0.05 -0.01 -0.02 -0.04 0.12 -0.08 0.16 -0.17 0.12 14 8 0.05 0.01 -0.02 0.00 0.01 0.04 0.13 0.00 -0.05 15 1 -0.02 -0.01 -0.02 -0.05 0.01 0.05 0.01 -0.03 -0.06 16 6 0.00 0.01 0.00 -0.03 -0.03 0.02 0.01 0.04 -0.04 17 8 -0.03 0.04 0.02 0.05 0.00 0.06 -0.03 0.03 -0.06 18 8 0.02 -0.02 -0.03 0.00 -0.06 -0.08 0.02 0.02 -0.03 19 6 0.06 -0.02 -0.02 0.18 -0.10 0.09 -0.08 0.08 -0.11 20 1 0.11 -0.17 0.30 0.21 -0.27 0.38 -0.09 0.14 -0.21 21 1 0.30 -0.14 -0.30 0.43 -0.16 -0.13 -0.19 0.07 -0.06 22 1 -0.17 0.22 -0.11 -0.03 0.07 0.03 -0.01 0.05 -0.10 23 6 -0.03 0.00 0.01 -0.03 -0.02 -0.04 -0.10 0.00 -0.01 24 6 -0.03 0.00 0.00 -0.02 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 0.03 0.03 26 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.00 0.01 27 6 -0.03 0.01 -0.01 -0.04 -0.01 -0.08 -0.08 -0.01 0.01 28 1 0.01 0.01 0.03 0.02 0.00 -0.02 -0.11 0.01 -0.01 29 1 0.00 0.02 -0.04 0.00 0.00 0.01 -0.04 0.04 0.01 30 1 -0.04 -0.03 0.00 0.03 -0.05 -0.02 -0.06 -0.01 0.02 31 1 -0.03 0.00 -0.01 -0.01 -0.03 -0.13 -0.10 -0.02 0.04 32 1 0.01 -0.05 0.01 0.01 -0.01 0.03 -0.01 0.06 0.04 33 8 -0.08 -0.01 0.07 -0.07 -0.02 0.02 -0.09 0.03 -0.01 34 8 -0.02 0.01 -0.05 -0.01 0.03 0.01 -0.03 0.05 -0.02 35 8 0.00 0.07 0.01 0.02 0.03 0.04 -0.08 0.08 0.04 36 1 -0.03 0.00 -0.02 0.02 0.03 0.04 -0.08 0.09 0.01 37 8 0.02 0.00 0.05 -0.01 -0.01 -0.01 -0.09 0.01 0.01 38 1 0.02 0.03 0.05 -0.07 0.02 -0.04 0.00 -0.03 0.04 39 6 -0.03 0.01 0.00 -0.03 -0.03 0.00 -0.08 0.01 0.00 40 8 0.00 -0.01 0.02 -0.01 -0.04 -0.02 0.01 -0.06 -0.03 41 8 -0.03 0.03 0.00 -0.02 -0.03 0.07 -0.07 0.07 0.03 42 6 -0.01 -0.05 -0.02 -0.01 -0.10 0.04 0.02 -0.23 0.07 43 1 -0.05 -0.07 -0.02 0.01 -0.14 0.08 0.02 -0.38 0.18 44 1 0.01 -0.06 -0.05 0.04 -0.12 0.02 0.15 -0.29 -0.06 45 1 0.01 -0.04 -0.03 -0.06 -0.09 0.08 -0.08 -0.16 0.15 46 6 -0.05 0.04 -0.09 0.04 -0.03 0.03 0.06 -0.04 0.02 47 6 -0.04 -0.01 0.04 0.05 0.00 -0.03 0.09 0.01 -0.01 48 6 0.02 0.01 0.03 0.03 0.02 -0.02 0.05 0.01 0.01 49 6 0.03 -0.08 -0.01 0.02 0.04 0.01 0.04 0.00 0.02 50 6 -0.03 -0.01 -0.09 0.02 0.02 0.03 0.04 0.01 0.01 51 1 -0.04 0.01 -0.11 0.04 -0.02 0.04 0.05 -0.03 0.03 52 1 0.09 0.07 0.02 -0.01 -0.01 -0.02 0.04 0.03 -0.01 53 1 0.04 -0.16 -0.05 0.00 0.04 0.02 0.04 -0.01 0.02 54 1 -0.03 -0.04 -0.16 0.04 0.04 0.05 0.09 0.05 0.02 55 1 -0.06 -0.01 0.04 0.06 0.00 -0.04 0.10 0.01 -0.02 56 8 -0.09 0.02 -0.04 0.05 -0.03 0.00 0.08 -0.02 0.01 57 8 -0.05 -0.02 0.13 0.05 0.00 -0.04 0.09 0.02 -0.02 58 1 -0.04 0.02 0.20 0.05 -0.01 -0.06 0.08 0.02 -0.02 59 8 -0.06 0.05 0.10 0.07 0.00 -0.04 0.05 0.02 0.02 60 1 0.02 0.10 0.13 0.11 -0.03 -0.03 -0.10 0.07 -0.01 61 8 0.08 -0.09 0.10 0.03 0.03 0.02 0.03 0.01 0.04 62 1 0.04 -0.02 0.09 0.03 0.03 0.02 0.01 0.02 0.04 63 6 0.02 0.02 -0.06 0.01 -0.02 0.01 0.02 -0.03 -0.01 64 8 0.06 -0.06 -0.10 -0.02 0.02 0.02 -0.01 0.02 0.00 65 8 0.06 0.06 0.04 -0.02 -0.04 -0.06 -0.01 -0.05 -0.09 66 6 0.15 -0.04 -0.13 -0.06 0.01 0.04 -0.04 0.02 0.02 67 1 0.16 0.03 -0.16 -0.06 -0.01 0.05 -0.05 0.01 0.09 68 1 0.20 -0.08 -0.11 -0.07 0.03 0.04 -0.10 0.01 -0.02 69 1 0.17 -0.06 -0.12 -0.07 0.02 0.04 0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 201.0687 206.1161 213.1538 Red. masses -- 1.1889 1.1445 4.1322 Frc consts -- 0.0283 0.0286 0.1106 IR Inten -- 56.4309 1.5346 22.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 -0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.04 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.07 9 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 -0.03 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.04 0.02 12 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.09 0.03 -0.06 13 1 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.12 0.11 -0.05 14 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.11 0.00 0.02 15 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.10 0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.08 19 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.05 20 1 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.05 21 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.06 22 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.05 23 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.07 24 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.05 0.05 25 6 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.02 0.09 26 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 27 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 28 1 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.05 -0.01 -0.09 29 1 -0.01 0.00 -0.03 0.01 0.00 0.02 0.05 0.02 0.04 30 1 -0.03 0.00 0.00 0.02 0.00 0.00 0.07 0.01 0.01 31 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 32 1 0.00 -0.03 -0.02 0.00 0.03 0.02 -0.03 0.17 0.09 33 8 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.06 0.04 -0.13 34 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.03 35 8 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.02 0.16 0.13 36 1 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.03 0.13 0.05 37 8 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.07 -0.01 -0.07 38 1 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.07 -0.06 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 40 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.02 41 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.06 0.04 42 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.09 0.05 43 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.18 0.13 44 1 -0.01 0.01 -0.01 0.01 0.00 0.02 0.03 -0.11 -0.04 45 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.04 -0.01 0.11 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 47 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.04 48 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.04 49 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 51 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 52 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.03 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.03 0.01 54 1 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 55 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.04 0.00 0.06 56 8 0.01 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 0.03 57 8 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.01 0.02 0.01 58 1 -0.09 0.04 0.08 -0.03 0.01 0.01 -0.08 0.06 0.08 59 8 -0.04 0.03 -0.04 -0.03 0.00 0.02 -0.10 0.01 0.05 60 1 0.94 -0.21 0.18 0.01 0.00 0.03 0.37 -0.06 0.16 61 8 0.03 0.00 0.04 -0.03 0.00 -0.02 -0.06 -0.01 -0.08 62 1 -0.01 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.06 -0.07 63 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 64 8 0.00 0.00 0.01 0.03 0.00 -0.01 0.01 -0.01 -0.05 65 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.04 66 6 -0.01 0.00 0.02 0.02 0.00 -0.01 0.03 -0.01 -0.07 67 1 -0.01 0.01 0.07 -0.04 0.11 0.54 0.07 -0.06 -0.39 68 1 -0.05 -0.01 -0.01 -0.43 -0.18 -0.32 0.29 0.07 0.11 69 1 0.04 0.00 0.00 0.53 0.06 -0.26 -0.25 -0.03 0.07 31 32 33 A A A Frequencies -- 221.3617 227.9057 236.8338 Red. masses -- 4.6448 1.1474 6.9185 Frc consts -- 0.1341 0.0351 0.2286 IR Inten -- 5.0043 0.9582 24.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.01 2 6 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 3 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 5 6 0.07 0.03 -0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 6 1 0.02 -0.06 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 7 1 -0.01 0.02 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.06 0.08 -0.11 0.01 0.01 -0.01 0.01 0.00 0.00 9 1 -0.02 0.03 -0.06 0.00 0.00 0.00 0.01 0.02 -0.03 10 8 0.12 -0.10 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 11 8 0.08 0.07 0.06 0.01 0.01 0.00 0.00 -0.02 0.01 12 8 -0.09 0.05 -0.11 -0.01 0.00 0.00 0.02 0.03 -0.04 13 1 -0.02 0.19 -0.23 -0.03 0.01 0.01 0.05 0.05 -0.07 14 8 -0.13 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.04 -0.01 0.02 0.00 0.00 0.03 0.01 0.00 16 6 0.05 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.02 0.13 0.01 0.00 0.02 0.00 0.00 0.00 19 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 0.02 20 1 0.00 -0.02 0.08 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 0.02 0.00 0.05 0.00 0.00 0.00 0.02 0.00 0.02 22 1 -0.04 -0.02 0.06 0.00 0.00 0.00 0.00 -0.02 0.02 23 6 0.01 0.00 0.04 0.00 -0.01 -0.01 0.01 0.00 0.07 24 6 0.01 -0.04 -0.04 -0.01 0.00 0.00 0.06 0.00 -0.03 25 6 -0.01 0.00 -0.08 -0.01 0.00 0.00 0.03 -0.02 -0.06 26 6 -0.03 0.04 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 27 6 0.01 0.03 0.03 -0.01 0.00 0.00 0.01 0.00 0.02 28 1 0.05 0.00 0.06 0.01 -0.01 -0.01 0.08 0.00 0.10 29 1 -0.03 -0.01 -0.11 0.00 0.00 -0.02 0.00 -0.01 0.02 30 1 -0.09 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.04 0.00 31 1 -0.01 0.04 0.07 -0.01 0.00 0.00 0.02 0.01 0.01 32 1 0.04 -0.14 -0.07 0.00 -0.01 0.01 0.07 -0.15 -0.08 33 8 -0.05 -0.04 0.10 -0.01 -0.01 0.00 -0.06 -0.01 0.15 34 8 0.00 0.01 -0.04 0.00 0.01 0.00 0.04 0.13 0.08 35 8 -0.04 -0.02 -0.11 -0.02 0.04 0.01 -0.09 -0.22 -0.19 36 1 -0.03 0.00 -0.10 -0.02 0.04 -0.01 0.00 -0.05 -0.09 37 8 -0.04 0.05 0.01 -0.03 0.00 0.00 -0.01 0.01 -0.03 38 1 0.00 0.05 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 39 6 -0.04 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 40 8 -0.04 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 41 8 -0.04 -0.04 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 42 6 -0.04 -0.11 0.00 0.01 -0.02 -0.03 -0.01 -0.05 -0.02 43 1 -0.06 -0.35 0.17 -0.07 0.44 -0.40 -0.06 0.05 -0.10 44 1 0.00 -0.18 -0.29 0.06 0.08 0.54 0.03 -0.03 0.10 45 1 -0.06 0.11 0.09 0.02 -0.53 -0.22 -0.01 -0.18 -0.07 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.01 0.03 47 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.07 -0.02 0.07 48 6 0.01 0.03 -0.04 0.00 0.01 -0.01 -0.01 -0.06 0.09 49 6 0.01 0.02 0.01 0.00 0.01 0.01 -0.03 0.02 0.05 50 6 0.00 0.04 -0.01 0.00 0.01 0.00 0.07 0.08 0.05 51 1 0.02 0.00 0.03 0.01 0.00 0.00 0.16 -0.01 0.05 52 1 -0.02 0.00 -0.04 0.00 0.01 -0.01 0.01 0.00 0.05 53 1 -0.05 -0.06 -0.01 -0.01 -0.01 0.00 0.06 0.10 0.05 54 1 0.00 0.05 0.00 0.00 0.01 0.00 0.11 0.12 0.08 55 1 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.14 -0.01 0.11 56 8 -0.02 -0.03 -0.04 0.00 -0.01 -0.01 0.07 -0.02 0.06 57 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.07 0.03 58 1 0.07 -0.05 -0.05 0.02 -0.01 0.00 -0.08 0.08 0.05 59 8 0.09 0.00 -0.05 0.02 0.00 -0.01 -0.12 -0.01 0.15 60 1 -0.24 0.06 -0.12 -0.01 0.01 -0.01 0.09 0.02 0.20 61 8 0.07 0.01 0.16 0.01 0.01 0.04 -0.27 0.09 -0.01 62 1 -0.03 0.12 0.13 -0.01 0.03 0.03 -0.25 0.12 0.01 63 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.06 0.00 -0.06 64 8 0.00 0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 -0.08 65 8 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 -0.04 -0.15 66 6 -0.03 0.01 0.04 0.00 0.00 0.00 0.06 -0.03 -0.15 67 1 -0.04 0.02 0.19 -0.01 0.00 0.01 0.08 -0.04 -0.32 68 1 -0.15 -0.03 -0.04 -0.01 0.00 0.00 0.20 -0.03 -0.08 69 1 0.10 0.02 -0.02 0.00 0.00 0.00 -0.07 -0.01 -0.11 34 35 36 A A A Frequencies -- 243.0517 257.5691 272.1218 Red. masses -- 4.5604 5.0230 2.5805 Frc consts -- 0.1587 0.1963 0.1126 IR Inten -- 9.8123 0.1800 10.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 0.03 0.04 0.02 -0.03 -0.03 2 6 0.02 0.02 0.00 -0.05 0.04 0.07 -0.01 0.00 -0.04 3 6 0.01 0.02 -0.01 -0.03 0.00 0.03 0.00 0.00 -0.02 4 6 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.03 0.01 0.00 5 6 0.02 0.01 -0.02 -0.08 0.03 0.04 0.03 -0.02 -0.02 6 1 0.00 0.00 0.00 -0.08 0.02 0.07 0.03 0.02 -0.06 7 1 0.00 0.00 -0.02 -0.07 -0.01 0.02 0.03 0.01 -0.01 8 1 0.01 0.03 -0.02 -0.08 0.06 0.06 0.03 -0.06 -0.03 9 1 0.01 0.02 -0.03 -0.11 0.03 0.07 -0.01 -0.01 -0.01 10 8 0.03 -0.02 0.00 -0.06 -0.02 0.07 0.00 0.06 -0.05 11 8 0.01 -0.01 0.02 0.00 0.11 0.11 -0.01 0.02 -0.02 12 8 0.01 0.04 -0.06 0.11 0.03 -0.03 -0.04 -0.02 0.04 13 1 0.14 0.12 -0.23 0.38 0.10 -0.35 -0.45 -0.21 0.55 14 8 -0.03 0.01 -0.01 0.09 0.02 -0.03 0.03 -0.02 0.03 15 1 0.01 0.01 -0.01 -0.32 -0.03 -0.01 0.22 0.01 0.05 16 6 0.02 0.00 0.01 -0.05 0.01 -0.02 -0.01 -0.02 -0.02 17 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.04 -0.04 0.00 -0.08 -0.03 0.01 -0.01 19 6 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.02 -0.02 0.03 20 1 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.02 -0.03 0.04 21 1 0.01 0.00 0.01 -0.02 0.00 0.00 0.04 -0.01 0.03 22 1 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.00 -0.03 0.03 23 6 -0.08 0.06 0.05 0.07 -0.02 0.05 0.03 0.00 0.01 24 6 -0.01 0.04 -0.01 0.10 0.00 -0.01 0.05 0.04 0.00 25 6 0.04 0.02 0.01 0.06 0.02 -0.02 0.00 0.02 0.02 26 6 0.06 0.04 -0.01 0.04 0.09 0.02 0.00 0.00 0.02 27 6 -0.01 0.01 0.02 0.04 0.04 0.11 0.02 0.01 -0.01 28 1 -0.08 0.10 0.04 -0.01 -0.05 0.02 0.06 -0.01 0.02 29 1 -0.03 0.03 0.12 0.03 0.01 -0.05 0.02 0.03 0.04 30 1 0.04 0.04 -0.01 0.04 0.22 0.01 0.02 -0.01 0.02 31 1 -0.02 -0.03 0.02 0.06 0.07 0.11 0.03 0.02 -0.03 32 1 -0.02 0.03 -0.01 0.08 0.02 -0.02 0.12 0.02 0.02 33 8 -0.05 0.05 0.03 0.15 0.00 -0.05 0.00 0.03 0.05 34 8 -0.02 -0.01 -0.02 0.09 0.01 -0.01 0.06 0.07 -0.08 35 8 0.13 -0.14 0.03 0.04 0.03 -0.03 -0.05 0.00 -0.02 36 1 0.11 -0.18 0.11 0.03 0.00 -0.05 -0.04 0.01 -0.04 37 8 0.14 0.00 0.02 -0.03 0.07 -0.12 -0.03 0.02 0.02 38 1 0.14 0.00 0.01 0.11 -0.06 -0.04 -0.19 0.06 -0.04 39 6 -0.10 0.08 0.03 0.01 -0.08 0.01 0.01 -0.02 0.00 40 8 -0.04 0.03 0.00 -0.03 -0.06 -0.03 0.00 -0.01 0.00 41 8 -0.10 0.14 0.00 0.00 -0.18 -0.04 0.00 -0.04 0.00 42 6 -0.03 -0.19 -0.02 -0.03 -0.16 -0.01 0.00 -0.03 0.00 43 1 -0.17 -0.07 -0.15 -0.08 -0.11 -0.06 -0.01 -0.04 0.00 44 1 0.14 -0.19 0.18 0.06 -0.16 0.08 0.01 -0.03 -0.01 45 1 -0.07 -0.44 -0.09 -0.06 -0.26 -0.03 0.00 -0.02 0.00 46 6 -0.04 0.00 -0.02 0.01 0.04 0.00 0.02 0.04 -0.03 47 6 -0.01 0.01 0.02 -0.05 -0.01 -0.01 0.00 -0.01 0.00 48 6 0.00 -0.03 0.01 -0.02 -0.02 -0.02 0.02 -0.04 -0.01 49 6 0.01 -0.04 -0.05 0.00 -0.01 -0.03 0.04 -0.05 -0.06 50 6 -0.01 -0.06 -0.03 0.04 0.03 -0.03 0.06 0.05 -0.09 51 1 -0.07 0.02 -0.02 0.04 0.04 0.04 0.04 0.06 0.04 52 1 0.04 -0.02 0.03 0.02 -0.01 -0.01 0.10 0.00 0.00 53 1 0.05 0.01 -0.03 0.00 -0.03 -0.03 0.08 -0.08 -0.08 54 1 0.00 -0.06 -0.07 0.02 0.01 -0.05 0.09 0.04 -0.14 55 1 -0.01 0.01 0.05 -0.06 -0.01 0.00 -0.01 0.00 0.04 56 8 0.01 0.05 0.02 -0.05 0.00 -0.01 -0.01 0.03 -0.01 57 8 0.01 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 -0.01 58 1 -0.03 0.01 0.00 -0.04 -0.02 0.00 -0.03 0.01 0.01 59 8 -0.06 -0.02 0.00 -0.06 0.00 -0.02 -0.09 0.00 0.01 60 1 0.06 -0.04 0.02 -0.07 0.01 -0.02 -0.05 0.02 0.03 61 8 0.02 -0.05 -0.20 -0.02 -0.01 0.02 -0.03 -0.03 -0.01 62 1 0.18 -0.21 -0.16 -0.04 0.04 0.02 -0.05 0.03 -0.01 63 6 -0.02 -0.01 0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 64 8 -0.01 0.00 0.03 0.00 0.00 0.01 0.01 -0.02 0.02 65 8 0.02 0.02 0.07 -0.02 0.02 0.06 0.00 0.00 0.07 66 6 -0.03 0.01 0.09 -0.01 0.00 0.03 -0.06 0.00 0.13 67 1 -0.03 0.00 0.09 -0.02 -0.01 0.05 -0.06 -0.03 0.17 68 1 -0.03 0.05 0.10 -0.03 0.01 0.02 -0.09 0.09 0.14 69 1 -0.04 -0.03 0.12 0.00 -0.01 0.03 -0.06 -0.06 0.18 37 38 39 A A A Frequencies -- 277.5280 285.7773 293.2180 Red. masses -- 2.7853 4.0022 1.7985 Frc consts -- 0.1264 0.1926 0.0911 IR Inten -- 25.2710 26.4035 18.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.03 0.06 -0.10 -0.02 -0.04 0.00 2 6 -0.03 0.00 -0.02 0.01 0.03 0.01 -0.01 0.02 0.00 3 6 -0.01 -0.02 -0.01 -0.04 0.01 -0.03 0.01 0.03 0.00 4 6 0.01 0.00 0.01 -0.06 0.02 -0.10 0.03 0.01 0.02 5 6 0.02 -0.02 -0.01 -0.01 0.14 -0.11 0.01 -0.05 0.01 6 1 0.02 0.00 -0.04 -0.11 0.07 0.02 0.03 0.02 -0.01 7 1 0.01 0.00 0.01 -0.15 -0.02 -0.18 0.04 0.05 0.07 8 1 0.02 -0.06 -0.02 -0.02 0.10 -0.17 0.01 -0.04 0.04 9 1 -0.07 -0.02 0.05 0.06 0.02 0.05 0.00 0.04 -0.06 10 8 0.00 0.04 -0.03 0.04 0.14 -0.06 -0.01 -0.01 0.00 11 8 0.00 0.10 -0.01 0.01 -0.06 0.06 0.00 -0.02 0.06 12 8 -0.07 -0.05 0.07 0.10 0.02 0.00 0.05 0.05 -0.07 13 1 -0.45 -0.23 0.55 -0.04 -0.15 0.21 -0.15 -0.01 0.16 14 8 0.04 -0.02 0.03 0.09 -0.04 -0.01 0.00 0.01 0.01 15 1 0.06 0.00 0.05 -0.36 -0.02 0.11 0.90 0.06 -0.09 16 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.05 -0.02 -0.01 -0.02 17 8 0.00 0.00 0.00 -0.05 -0.04 -0.04 -0.01 0.01 0.00 18 8 -0.02 0.01 -0.02 -0.05 -0.01 0.07 -0.04 0.02 -0.06 19 6 0.01 0.00 0.01 0.06 -0.14 0.20 -0.01 0.01 -0.03 20 1 0.01 -0.01 0.02 0.06 -0.20 0.26 -0.02 0.01 -0.04 21 1 0.02 -0.01 0.00 0.20 0.00 0.28 -0.03 0.00 -0.04 22 1 0.00 0.00 0.00 -0.01 -0.30 0.25 0.00 0.03 -0.03 23 6 0.03 0.03 0.00 -0.03 0.00 0.05 -0.02 0.00 0.05 24 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 25 6 0.03 0.01 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 26 6 0.02 0.06 -0.01 0.00 -0.03 0.03 0.00 -0.01 0.03 27 6 0.03 0.06 -0.02 0.00 -0.04 0.08 0.00 -0.02 0.07 28 1 0.02 0.05 -0.01 -0.09 0.01 0.03 -0.08 0.00 0.03 29 1 -0.03 -0.01 -0.04 0.02 -0.01 -0.01 0.02 -0.01 -0.01 30 1 -0.01 0.05 -0.01 -0.01 0.03 0.03 0.00 0.05 0.03 31 1 0.04 0.07 -0.03 -0.01 -0.04 0.09 0.00 -0.03 0.08 32 1 -0.08 -0.02 -0.05 -0.02 0.02 0.00 -0.01 0.01 0.00 33 8 0.04 -0.01 -0.03 0.04 0.00 -0.03 0.05 0.00 -0.03 34 8 -0.03 -0.06 0.07 0.00 -0.03 0.01 0.01 -0.03 0.01 35 8 0.09 -0.03 -0.01 -0.05 0.02 -0.01 -0.04 0.01 -0.01 36 1 0.07 -0.06 0.02 -0.04 0.04 -0.05 -0.03 0.02 -0.04 37 8 0.03 0.10 0.05 0.01 -0.07 -0.03 0.02 -0.06 -0.04 38 1 -0.14 0.20 -0.03 -0.04 -0.11 -0.04 -0.08 -0.10 -0.06 39 6 -0.02 0.00 0.01 -0.02 0.03 0.03 -0.01 0.02 0.02 40 8 -0.03 0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 41 8 -0.03 -0.04 -0.01 -0.02 0.08 -0.02 -0.02 0.05 -0.02 42 6 -0.03 -0.12 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 1 -0.10 -0.13 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.01 44 1 0.06 -0.14 0.01 0.01 0.01 0.01 0.01 0.00 0.01 45 1 -0.06 -0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 46 6 -0.01 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 47 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 48 6 -0.03 0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 49 6 -0.04 0.04 0.04 -0.01 0.01 0.01 -0.01 0.00 0.01 50 6 -0.04 -0.04 0.07 -0.01 -0.02 0.02 0.00 -0.01 0.02 51 1 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 52 1 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 53 1 -0.07 0.06 0.06 -0.03 0.00 0.02 -0.02 0.00 0.01 54 1 -0.06 -0.04 0.10 -0.02 -0.02 0.03 -0.02 -0.02 0.02 55 1 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.02 56 8 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 57 8 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 58 1 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 59 8 0.05 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 60 1 0.03 -0.03 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 61 8 0.02 0.02 -0.01 0.02 0.00 0.02 0.02 0.00 0.02 62 1 0.05 -0.04 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 63 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 64 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 65 8 -0.01 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.00 66 6 0.04 0.00 -0.10 0.01 0.00 -0.03 0.01 0.00 -0.02 67 1 0.05 0.03 -0.13 0.01 0.01 -0.04 0.01 0.01 -0.03 68 1 0.07 -0.08 -0.11 0.02 -0.02 -0.03 0.01 -0.02 -0.03 69 1 0.05 0.05 -0.14 0.01 0.02 -0.04 0.01 0.02 -0.04 40 41 42 A A A Frequencies -- 301.2389 323.6763 331.6789 Red. masses -- 1.7612 5.3565 4.7565 Frc consts -- 0.0942 0.3306 0.3083 IR Inten -- 137.0621 13.0546 3.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 2 6 0.02 -0.02 0.02 -0.04 0.05 0.09 0.01 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.03 -0.03 0.04 0.01 0.01 0.00 4 6 -0.03 0.00 -0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 5 6 -0.03 0.03 -0.02 -0.03 0.04 -0.03 0.01 -0.01 0.00 6 1 -0.05 -0.04 0.04 -0.07 -0.03 0.08 0.01 0.01 -0.01 7 1 -0.07 0.04 0.00 -0.12 0.02 0.00 0.02 0.00 0.00 8 1 -0.03 0.03 -0.02 -0.03 0.09 -0.04 0.01 -0.03 0.01 9 1 0.06 -0.03 0.09 -0.17 0.03 0.13 0.04 0.00 -0.02 10 8 0.00 0.09 0.02 0.03 -0.03 0.05 0.00 0.01 -0.01 11 8 0.01 0.00 -0.03 0.03 0.25 0.11 0.00 -0.04 -0.01 12 8 0.02 -0.07 0.06 0.05 0.00 -0.03 -0.02 0.00 0.01 13 1 0.32 0.01 -0.29 -0.23 -0.14 0.32 0.06 0.04 -0.08 14 8 -0.05 0.00 -0.04 0.03 0.00 -0.02 0.00 0.00 0.01 15 1 0.79 0.05 -0.14 0.16 0.00 -0.04 -0.01 0.00 0.02 16 6 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 17 8 -0.02 -0.01 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.02 19 6 0.02 -0.05 0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.02 -0.08 0.08 -0.01 -0.02 0.01 0.00 0.00 0.00 21 1 0.07 0.00 0.09 0.01 0.01 0.04 0.00 0.00 -0.01 22 1 0.00 -0.10 0.08 -0.01 -0.05 0.03 0.00 0.00 0.00 23 6 0.02 0.00 -0.03 -0.04 -0.05 -0.10 0.01 0.02 0.03 24 6 -0.01 0.01 0.00 -0.08 0.02 -0.01 0.00 -0.05 0.01 25 6 0.00 0.01 -0.01 -0.01 0.04 -0.04 0.02 -0.03 -0.01 26 6 0.00 0.02 -0.02 -0.02 0.04 -0.01 0.02 0.00 0.00 27 6 0.00 0.02 -0.04 -0.08 0.00 0.04 0.03 0.01 0.00 28 1 0.04 0.00 -0.02 0.04 -0.16 -0.07 -0.04 0.05 0.01 29 1 -0.02 0.01 0.00 -0.05 0.04 0.00 0.01 -0.04 -0.04 30 1 -0.01 -0.02 -0.02 -0.04 0.14 -0.02 0.01 -0.01 0.00 31 1 0.00 0.02 -0.03 -0.11 -0.05 0.08 0.03 0.01 -0.01 32 1 0.00 0.00 0.00 -0.09 -0.05 -0.05 -0.06 -0.02 -0.01 33 8 -0.02 0.00 0.01 -0.16 0.00 0.05 0.06 -0.03 -0.05 34 8 -0.01 0.01 0.00 -0.10 0.07 0.06 -0.02 -0.02 0.10 35 8 0.04 0.00 0.01 0.07 -0.04 -0.02 0.00 0.01 0.00 36 1 0.03 -0.02 0.03 0.05 -0.09 0.05 0.01 0.02 -0.01 37 8 -0.03 0.07 0.03 0.14 -0.11 -0.09 -0.02 0.04 0.02 38 1 0.15 0.07 0.08 -0.05 -0.18 -0.13 0.02 0.06 0.02 39 6 0.01 -0.01 -0.02 0.04 -0.07 -0.08 -0.01 0.03 0.03 40 8 0.00 -0.01 0.01 0.05 -0.09 0.01 -0.02 0.04 0.00 41 8 0.01 -0.04 0.00 0.05 -0.08 0.05 -0.02 0.03 -0.02 42 6 0.00 -0.01 0.00 0.05 0.11 0.02 -0.02 -0.03 -0.01 43 1 0.00 -0.01 0.00 0.15 0.15 0.02 -0.06 -0.06 0.00 44 1 0.00 -0.01 0.00 -0.10 0.15 0.03 0.03 -0.05 -0.03 45 1 0.00 0.00 0.00 0.08 0.18 0.02 -0.03 -0.04 -0.01 46 6 0.00 0.00 0.00 -0.02 -0.01 -0.05 0.01 0.02 -0.10 47 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.07 0.02 48 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.09 0.00 49 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.04 0.01 50 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.01 51 1 0.00 0.00 0.00 -0.06 0.00 -0.09 -0.06 0.03 -0.18 52 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 0.04 0.04 53 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 54 1 0.01 0.01 0.00 -0.03 0.00 -0.02 -0.11 -0.04 0.04 55 1 0.01 0.00 0.01 0.02 0.02 0.02 -0.08 0.05 -0.05 56 8 0.00 0.00 0.00 0.02 0.04 -0.01 0.02 0.11 0.00 57 8 0.00 0.00 0.00 0.03 0.01 0.00 0.03 -0.06 0.19 58 1 0.00 0.00 0.00 0.03 0.02 0.02 0.14 0.04 0.35 59 8 0.00 0.00 0.01 0.04 0.00 0.02 -0.02 0.06 -0.14 60 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.11 -0.04 -0.17 61 8 -0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.07 0.05 0.04 62 1 0.02 -0.01 0.00 0.15 -0.11 -0.01 -0.09 0.08 0.04 63 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.08 -0.07 -0.12 64 8 0.00 0.00 0.00 0.03 -0.04 -0.04 0.08 -0.10 -0.13 65 8 0.00 0.00 0.00 0.03 -0.03 -0.03 0.08 -0.07 -0.10 66 6 0.00 0.00 0.00 -0.02 -0.02 0.08 -0.06 -0.08 0.19 67 1 0.00 0.00 0.00 -0.03 -0.05 0.12 -0.08 -0.15 0.30 68 1 0.00 0.00 0.00 -0.06 0.08 0.09 -0.15 0.21 0.22 69 1 0.00 0.00 0.00 -0.02 -0.09 0.13 -0.07 -0.25 0.33 43 44 45 A A A Frequencies -- 336.6661 341.6171 349.4397 Red. masses -- 5.2409 4.2483 5.4065 Frc consts -- 0.3500 0.2921 0.3890 IR Inten -- 22.9754 35.0662 6.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.13 0.06 -0.01 0.04 0.02 2 6 0.00 -0.01 -0.01 -0.08 -0.03 -0.04 -0.01 -0.02 -0.04 3 6 0.00 0.00 -0.01 -0.05 -0.05 -0.05 0.00 0.00 -0.03 4 6 0.00 0.00 0.00 -0.07 -0.05 -0.03 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.07 0.10 0.03 -0.01 0.01 0.02 6 1 0.01 0.00 -0.01 -0.07 0.00 -0.04 0.00 0.02 -0.04 7 1 0.01 -0.01 0.00 -0.10 -0.01 0.01 0.02 -0.01 0.00 8 1 0.00 0.00 0.01 -0.07 0.27 0.05 -0.01 0.04 0.03 9 1 0.00 -0.01 -0.01 -0.12 -0.03 -0.05 0.04 -0.02 -0.07 10 8 -0.01 0.00 -0.01 -0.06 -0.08 0.00 -0.03 -0.01 -0.02 11 8 -0.01 -0.01 -0.02 -0.08 0.02 -0.03 -0.03 -0.10 -0.03 12 8 0.00 -0.01 0.01 0.14 -0.03 -0.10 0.03 0.00 -0.02 13 1 0.04 0.01 -0.04 -0.33 -0.33 0.50 -0.01 -0.04 0.03 14 8 -0.01 0.00 0.00 -0.10 0.01 -0.12 -0.03 0.00 -0.02 15 1 -0.04 -0.01 -0.01 0.14 -0.04 -0.24 -0.03 -0.01 -0.04 16 6 0.00 0.01 0.01 0.06 0.07 0.09 0.01 0.02 0.03 17 8 0.01 0.00 0.00 0.07 -0.01 0.03 0.03 -0.01 0.01 18 8 0.01 -0.01 0.01 0.16 -0.06 0.17 0.04 -0.02 0.03 19 6 0.00 0.00 0.00 0.03 0.04 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.04 0.07 -0.01 0.01 0.02 -0.01 21 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.03 0.06 -0.01 0.01 0.03 -0.01 23 6 0.02 0.00 -0.02 0.00 0.00 0.02 0.04 0.02 0.04 24 6 0.01 0.09 0.02 0.02 -0.02 0.00 0.01 0.07 0.03 25 6 0.00 0.05 0.02 0.01 -0.01 0.01 0.02 0.04 0.01 26 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.01 0.03 27 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.04 0.00 0.01 28 1 0.06 -0.04 0.00 -0.02 0.02 0.01 0.02 0.01 0.03 29 1 0.05 0.08 0.07 -0.01 -0.02 -0.01 0.08 0.07 0.04 30 1 0.03 -0.01 0.02 0.02 0.01 0.01 0.04 0.00 0.03 31 1 0.01 0.00 -0.02 0.02 0.02 -0.05 0.07 0.04 -0.02 32 1 -0.03 0.05 -0.02 0.03 -0.01 0.01 -0.11 0.06 -0.03 33 8 -0.03 0.08 0.06 0.04 -0.02 -0.02 0.07 0.09 0.01 34 8 -0.02 0.10 0.12 0.04 -0.03 -0.03 -0.06 0.10 0.23 35 8 -0.13 -0.03 -0.09 0.02 0.00 0.02 -0.15 -0.02 -0.12 36 1 -0.09 0.04 -0.11 0.01 0.00 0.01 -0.13 0.03 -0.19 37 8 -0.01 -0.02 -0.03 0.02 0.00 0.01 -0.04 0.04 0.00 38 1 0.01 -0.06 -0.01 -0.22 0.07 -0.08 -0.06 0.05 0.00 39 6 0.01 -0.03 -0.03 0.00 0.01 0.02 0.02 -0.01 0.01 40 8 0.02 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 41 8 0.02 -0.05 0.01 -0.01 0.01 -0.01 0.01 -0.06 -0.01 42 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.03 0.00 43 1 0.05 0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.04 0.00 44 1 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.03 -0.04 0.00 45 1 0.03 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.05 0.00 46 6 0.03 -0.01 0.06 0.01 0.00 0.01 -0.02 0.04 -0.06 47 6 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.01 -0.01 48 6 0.03 0.05 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 49 6 0.03 -0.05 0.03 0.01 0.01 -0.01 -0.04 -0.03 0.02 50 6 0.04 -0.03 0.05 0.02 0.01 0.00 -0.06 -0.04 0.03 51 1 0.05 -0.02 0.08 0.02 0.00 0.02 -0.03 0.02 -0.10 52 1 0.04 0.02 0.01 0.01 0.00 0.01 -0.07 0.01 -0.03 53 1 0.00 -0.02 0.05 0.01 0.01 -0.01 -0.10 -0.05 0.03 54 1 0.09 -0.01 0.00 0.01 0.01 0.01 -0.07 -0.07 -0.02 55 1 -0.04 0.00 -0.12 -0.01 0.00 -0.01 -0.02 0.00 0.04 56 8 0.01 -0.05 0.01 0.00 0.00 0.01 -0.04 0.04 -0.03 57 8 0.05 -0.11 0.19 0.00 -0.01 0.03 -0.07 0.06 -0.13 58 1 0.17 0.00 0.39 0.01 0.00 0.05 -0.11 -0.04 -0.29 59 8 -0.13 0.04 -0.25 -0.03 0.01 -0.03 0.15 -0.02 0.15 60 1 -0.18 -0.11 -0.27 -0.04 -0.01 -0.04 0.19 0.08 0.17 61 8 0.11 -0.08 -0.12 -0.02 0.02 0.02 0.14 -0.08 -0.07 62 1 0.34 -0.30 -0.06 -0.12 0.08 -0.01 0.45 -0.30 0.02 63 6 -0.02 0.03 0.06 0.00 0.00 0.00 0.01 0.00 -0.05 64 8 -0.04 0.04 0.06 0.00 0.00 0.00 0.04 -0.04 -0.07 65 8 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.03 0.03 -0.09 0.00 0.00 0.00 -0.03 -0.02 0.07 67 1 0.04 0.07 -0.14 0.00 0.00 -0.01 -0.04 -0.05 0.14 68 1 0.07 -0.11 -0.11 0.01 0.00 0.00 -0.08 0.10 0.07 69 1 0.04 0.11 -0.16 0.00 0.00 0.00 -0.01 -0.10 0.13 46 47 48 A A A Frequencies -- 367.7714 371.7776 381.9362 Red. masses -- 5.5461 6.3770 6.4542 Frc consts -- 0.4420 0.5193 0.5547 IR Inten -- 5.9217 48.4238 14.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 2 6 0.04 0.00 0.05 -0.06 0.02 -0.04 -0.01 0.01 0.00 3 6 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 6 1 -0.04 -0.02 0.07 0.02 0.02 -0.06 0.00 0.00 0.00 7 1 -0.05 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 -0.02 0.01 -0.03 0.00 0.00 -0.01 -0.01 9 1 0.09 0.02 -0.03 -0.19 -0.01 0.08 -0.03 0.00 0.02 10 8 0.02 -0.04 0.05 -0.02 0.04 -0.05 0.01 0.00 0.00 11 8 0.01 -0.13 0.05 0.01 0.27 -0.02 0.00 0.05 0.00 12 8 0.06 0.06 -0.10 -0.08 -0.08 0.13 -0.01 -0.01 0.02 13 1 -0.24 -0.04 0.25 0.23 0.02 -0.23 0.03 0.01 -0.04 14 8 0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 15 1 -0.02 0.00 0.02 0.05 -0.01 -0.02 0.01 0.00 0.00 16 6 0.00 -0.01 -0.03 0.01 0.01 0.03 0.00 0.00 0.00 17 8 -0.03 0.00 -0.02 0.03 0.00 0.02 0.00 0.00 0.00 18 8 -0.03 0.02 -0.02 0.03 -0.02 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 0.00 0.00 -0.02 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 -0.08 -0.06 0.00 -0.02 0.00 -0.03 -0.04 -0.02 -0.02 24 6 0.03 -0.10 -0.04 0.09 -0.15 0.02 0.05 0.00 -0.02 25 6 0.08 -0.07 -0.09 0.10 -0.14 0.01 0.03 -0.02 0.00 26 6 -0.01 0.00 -0.01 0.07 -0.10 0.05 0.00 -0.04 0.01 27 6 -0.03 -0.04 0.03 0.02 -0.03 -0.06 -0.02 -0.03 -0.02 28 1 -0.14 -0.06 -0.03 -0.01 0.10 -0.02 -0.01 -0.02 -0.01 29 1 0.05 -0.10 -0.18 0.18 -0.16 -0.13 0.06 -0.01 -0.03 30 1 -0.06 -0.02 -0.01 0.13 -0.08 0.05 0.01 -0.04 0.01 31 1 -0.08 -0.11 0.08 0.04 -0.14 -0.13 -0.03 -0.07 -0.02 32 1 0.02 -0.16 -0.08 0.09 -0.17 0.02 0.12 -0.04 0.00 33 8 -0.07 -0.13 -0.06 -0.01 -0.17 -0.05 -0.06 -0.03 0.02 34 8 0.00 0.15 0.12 0.08 0.06 0.15 0.08 0.03 -0.07 35 8 0.20 0.06 0.01 -0.05 0.06 -0.02 0.02 0.03 -0.01 36 1 0.14 -0.05 0.02 -0.01 0.12 -0.13 0.00 -0.01 -0.09 37 8 -0.19 0.18 0.10 -0.06 -0.11 -0.11 -0.07 -0.01 -0.01 38 1 -0.23 0.35 0.04 0.16 -0.30 0.02 0.00 -0.03 0.02 39 6 -0.01 -0.02 0.01 -0.05 0.07 0.04 -0.02 0.00 -0.01 40 8 0.01 -0.04 -0.02 -0.04 0.08 0.00 0.01 -0.03 0.00 41 8 -0.01 0.06 0.00 -0.04 0.18 0.01 -0.02 0.06 0.02 42 6 0.01 0.08 0.00 -0.06 0.00 -0.01 0.00 0.03 0.00 43 1 0.08 0.11 0.00 -0.10 -0.05 0.01 0.04 0.05 0.00 44 1 -0.09 0.11 0.01 0.02 -0.03 -0.04 -0.04 0.05 0.02 45 1 0.03 0.12 0.00 -0.06 -0.01 -0.01 0.01 0.04 0.00 46 6 0.03 0.04 -0.01 0.03 0.06 -0.02 0.10 0.01 0.09 47 6 0.03 -0.01 -0.01 0.02 -0.02 -0.03 -0.20 -0.03 0.11 48 6 0.03 -0.03 -0.01 0.04 -0.03 -0.03 -0.13 0.01 0.07 49 6 0.02 -0.02 0.00 0.03 -0.04 0.00 -0.01 0.08 -0.02 50 6 0.02 0.04 -0.01 0.04 0.02 0.00 0.09 0.06 0.04 51 1 0.07 0.03 0.04 0.07 0.05 0.02 0.17 -0.03 0.10 52 1 0.03 -0.01 -0.03 0.05 0.01 -0.06 -0.10 -0.08 0.18 53 1 0.04 -0.02 0.01 0.03 -0.04 0.00 -0.07 0.09 0.00 54 1 0.05 0.04 -0.06 -0.01 -0.03 -0.05 0.14 0.13 0.12 55 1 0.05 -0.01 0.00 0.04 -0.02 -0.01 -0.24 -0.04 0.08 56 8 -0.01 -0.03 -0.05 -0.03 -0.03 -0.08 0.02 0.06 0.27 57 8 0.02 -0.01 0.01 0.00 0.01 0.00 -0.19 -0.01 -0.08 58 1 0.01 0.01 0.04 -0.01 0.01 0.00 -0.14 -0.17 -0.35 59 8 -0.04 -0.01 0.00 -0.01 0.00 0.03 -0.09 -0.04 -0.07 60 1 0.02 0.00 0.02 0.05 0.05 0.05 -0.26 -0.15 -0.12 61 8 0.00 -0.03 -0.08 0.00 -0.03 -0.02 0.26 0.03 -0.04 62 1 0.31 -0.17 0.03 0.21 -0.10 0.06 0.07 -0.03 -0.14 63 6 -0.01 0.02 0.01 -0.01 0.03 0.01 0.07 -0.01 -0.04 64 8 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.05 -0.06 -0.07 65 8 -0.03 0.01 0.04 -0.05 0.02 0.06 0.05 -0.03 -0.12 66 6 -0.01 0.01 0.00 -0.02 0.01 0.01 0.03 -0.06 0.00 67 1 -0.01 0.02 0.01 -0.02 0.01 0.04 0.03 -0.08 -0.01 68 1 -0.01 0.00 -0.01 -0.04 0.02 0.00 0.04 0.02 0.03 69 1 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.11 0.05 49 50 51 A A A Frequencies -- 396.6094 440.3411 449.2081 Red. masses -- 4.8570 5.0426 6.2134 Frc consts -- 0.4501 0.5761 0.7387 IR Inten -- 18.6366 3.2948 6.4545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.06 -0.02 0.17 0.02 0.01 -0.12 0.00 2 6 0.13 -0.04 0.09 -0.08 -0.03 -0.09 0.00 -0.06 -0.04 3 6 0.14 -0.08 0.06 0.11 -0.01 -0.05 -0.02 -0.10 -0.07 4 6 0.08 0.01 0.03 0.20 -0.03 0.07 -0.03 0.09 0.01 5 6 0.02 0.08 0.08 0.18 -0.04 0.07 0.02 0.18 0.02 6 1 0.14 -0.21 0.09 0.30 0.02 -0.24 0.01 -0.08 -0.10 7 1 0.07 0.01 0.03 0.26 -0.03 0.09 -0.12 0.10 -0.02 8 1 0.04 0.21 0.22 0.20 0.03 0.21 0.01 0.19 -0.01 9 1 0.13 -0.05 0.14 -0.15 -0.04 -0.06 0.00 -0.09 0.09 10 8 0.01 -0.05 0.16 -0.05 0.01 -0.13 -0.01 0.12 -0.10 11 8 0.12 0.04 -0.05 -0.03 0.03 0.08 0.08 0.05 0.05 12 8 0.05 -0.07 -0.09 -0.04 -0.06 0.03 0.12 -0.13 -0.07 13 1 -0.31 -0.09 0.30 0.04 0.03 -0.09 0.10 -0.26 0.00 14 8 -0.15 0.05 -0.02 -0.11 0.03 -0.01 -0.12 0.09 0.05 15 1 -0.26 -0.01 -0.08 -0.16 -0.03 -0.09 -0.19 0.09 0.07 16 6 -0.09 0.04 -0.06 -0.06 0.11 0.00 -0.04 -0.12 0.09 17 8 -0.09 -0.02 -0.11 -0.03 -0.01 -0.11 0.10 -0.04 0.23 18 8 -0.07 0.03 -0.14 0.04 -0.02 -0.02 -0.12 -0.01 -0.10 19 6 -0.05 -0.09 0.04 0.01 -0.06 0.05 0.01 0.06 -0.06 20 1 -0.05 -0.12 0.07 0.01 -0.08 0.10 0.00 0.10 -0.13 21 1 0.04 0.03 0.12 0.10 0.04 0.11 -0.16 -0.15 -0.20 22 1 -0.08 -0.22 0.09 -0.05 -0.17 0.09 0.10 0.30 -0.15 23 6 0.05 0.04 -0.06 -0.08 -0.05 0.09 0.01 0.00 0.02 24 6 0.00 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.06 -0.03 25 6 0.01 -0.03 0.03 0.01 0.04 -0.03 0.07 0.01 -0.03 26 6 0.03 -0.06 -0.01 -0.02 0.05 0.04 0.04 -0.08 0.03 27 6 0.06 0.00 -0.09 -0.03 -0.02 0.12 0.08 -0.06 0.03 28 1 0.12 0.07 -0.03 -0.15 -0.04 0.07 0.04 0.02 0.03 29 1 0.06 -0.02 0.02 -0.02 0.04 -0.02 0.19 0.05 0.04 30 1 0.07 -0.11 -0.01 -0.07 0.12 0.04 0.01 -0.09 0.03 31 1 0.03 -0.02 -0.06 -0.03 -0.01 0.12 0.07 -0.09 0.04 32 1 0.02 0.00 0.02 -0.01 0.01 -0.03 -0.04 0.03 -0.06 33 8 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.08 0.05 34 8 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.04 -0.01 -0.03 35 8 -0.06 0.00 -0.01 0.06 0.00 -0.01 0.07 0.02 -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 -0.03 0.01 -0.02 0.03 0.00 -0.12 -0.01 0.00 38 1 -0.16 0.04 -0.06 0.09 -0.06 0.06 0.08 -0.08 0.08 39 6 0.00 0.05 -0.02 -0.05 -0.09 0.04 -0.04 -0.02 0.00 40 8 -0.02 0.07 0.02 0.04 -0.16 -0.05 0.01 -0.06 -0.01 41 8 0.00 0.03 0.01 -0.05 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 0.01 0.20 0.15 -0.01 0.07 0.04 0.00 44 1 0.06 -0.07 -0.03 -0.16 0.12 0.06 -0.05 0.03 0.02 45 1 -0.04 -0.07 0.00 0.07 0.13 0.01 0.02 0.04 0.01 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.00 47 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 50 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 51 1 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.09 -0.01 0.00 52 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 53 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 -0.02 54 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 55 1 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 57 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 1 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 0.06 59 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 60 1 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.00 61 8 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.01 62 1 -0.04 0.01 -0.02 -0.01 0.00 0.01 -0.11 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 -0.03 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 0.01 0.01 -0.03 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 52 53 54 A A A Frequencies -- 455.1571 458.1107 469.1683 Red. masses -- 6.1125 5.0891 6.7608 Frc consts -- 0.7461 0.6293 0.8768 IR Inten -- 3.3430 12.9025 7.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.04 -0.01 0.05 0.01 0.03 -0.02 -0.02 2 6 -0.03 -0.05 0.02 -0.03 -0.02 -0.04 -0.02 -0.01 0.02 3 6 0.03 -0.09 0.00 0.02 0.00 -0.03 0.01 -0.02 0.02 4 6 0.04 0.07 0.05 0.05 -0.01 0.02 0.02 0.02 0.03 5 6 0.11 0.10 -0.01 0.05 -0.01 0.02 0.05 0.01 -0.01 6 1 0.10 -0.10 -0.07 0.07 0.03 -0.10 0.04 -0.03 -0.01 7 1 -0.06 0.09 0.03 0.07 -0.01 0.03 -0.02 0.03 0.03 8 1 0.10 0.10 -0.02 0.06 0.01 0.06 0.05 0.00 -0.02 9 1 -0.03 -0.07 0.11 -0.05 -0.02 -0.05 -0.03 -0.01 0.04 10 8 0.03 0.07 -0.07 -0.03 0.01 -0.07 0.02 0.01 -0.02 11 8 -0.08 -0.05 -0.02 0.00 -0.02 0.07 -0.06 -0.03 -0.02 12 8 0.08 -0.09 -0.07 0.00 -0.01 0.01 0.02 -0.02 -0.02 13 1 0.11 -0.10 -0.10 0.02 -0.01 -0.02 0.05 0.00 -0.06 14 8 -0.10 0.09 0.07 -0.03 0.01 0.00 -0.02 0.03 0.03 15 1 -0.16 0.08 0.06 -0.04 -0.01 -0.03 -0.03 0.02 0.02 16 6 0.00 -0.07 0.01 -0.03 0.03 0.02 0.01 -0.01 -0.01 17 8 0.02 -0.01 0.08 0.01 -0.01 -0.01 -0.01 0.01 -0.01 18 8 -0.06 0.01 -0.05 0.01 -0.02 -0.01 0.00 0.01 0.00 19 6 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 21 1 -0.04 -0.06 -0.07 0.02 0.00 0.01 0.01 0.01 0.01 22 1 0.03 0.10 -0.05 -0.01 -0.02 0.01 -0.01 -0.01 0.01 23 6 -0.05 -0.02 0.00 0.07 0.03 0.05 -0.03 -0.02 -0.01 24 6 0.00 -0.09 0.04 -0.06 -0.03 -0.06 0.03 -0.07 0.03 25 6 -0.12 0.00 0.03 -0.05 -0.04 -0.07 -0.02 -0.03 0.04 26 6 -0.07 0.17 -0.03 -0.09 -0.06 0.00 0.01 0.09 0.01 27 6 -0.13 0.09 0.01 0.01 0.01 0.09 -0.07 0.04 0.00 28 1 -0.12 -0.04 -0.03 0.01 -0.02 0.02 -0.08 -0.03 -0.03 29 1 -0.33 -0.07 -0.07 -0.03 -0.04 -0.08 -0.13 -0.08 -0.05 30 1 -0.07 0.20 -0.04 -0.20 -0.04 0.01 0.05 0.13 0.01 31 1 -0.13 0.14 0.03 0.01 0.08 0.12 -0.07 0.02 -0.01 32 1 0.06 -0.05 0.09 -0.05 -0.06 -0.07 0.09 -0.07 0.06 33 8 -0.01 -0.13 -0.08 0.02 -0.03 -0.02 -0.03 -0.12 -0.06 34 8 0.05 0.00 0.04 -0.11 0.16 -0.05 0.04 0.10 0.04 35 8 -0.11 -0.03 0.07 0.09 0.03 0.04 -0.07 0.00 0.05 36 1 -0.04 0.10 0.17 0.06 -0.01 0.14 -0.12 -0.09 -0.06 37 8 0.19 0.04 0.00 -0.05 -0.13 0.02 0.10 0.05 -0.01 38 1 0.07 0.04 -0.04 0.03 -0.20 0.06 0.00 0.05 -0.05 39 6 0.03 0.00 0.02 0.11 0.08 0.04 0.03 0.01 0.01 40 8 0.00 0.02 0.00 -0.03 0.22 0.04 -0.01 0.05 0.01 41 8 0.02 -0.05 -0.02 0.09 -0.13 -0.04 0.03 -0.04 -0.01 42 6 0.00 0.01 0.00 -0.02 -0.06 -0.01 -0.01 0.00 0.00 43 1 -0.02 0.00 0.00 -0.22 -0.17 0.01 -0.05 -0.03 0.01 44 1 0.01 0.00 -0.01 0.23 -0.14 -0.07 0.04 -0.02 -0.03 45 1 0.00 0.00 0.00 -0.06 -0.15 -0.02 -0.01 -0.01 -0.01 46 6 0.08 0.06 0.00 -0.05 -0.02 0.00 0.01 0.00 0.03 47 6 0.03 -0.04 0.02 0.02 0.02 0.06 -0.11 0.03 -0.07 48 6 0.02 -0.04 0.02 -0.02 -0.01 0.07 -0.02 0.04 -0.12 49 6 0.04 0.03 0.05 0.00 0.03 0.02 -0.05 -0.09 -0.14 50 6 0.04 0.04 0.04 -0.06 0.08 -0.06 0.06 0.00 -0.07 51 1 0.16 -0.01 -0.02 -0.03 -0.01 0.05 -0.09 0.12 0.13 52 1 0.00 -0.03 0.00 -0.04 -0.05 0.09 0.07 0.06 -0.08 53 1 0.06 0.06 0.05 0.07 -0.02 -0.02 -0.15 -0.18 -0.14 54 1 0.01 0.02 0.03 0.05 0.14 -0.09 0.11 0.02 -0.08 55 1 0.05 -0.04 0.03 0.03 0.02 0.08 -0.17 0.02 -0.10 56 8 -0.03 -0.08 -0.02 -0.03 0.00 0.02 0.12 0.19 0.04 57 8 0.02 0.00 -0.02 0.07 -0.01 -0.03 -0.16 0.01 0.08 58 1 0.03 -0.06 -0.12 0.06 -0.01 -0.04 -0.14 0.07 0.18 59 8 -0.08 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 0.04 0.04 60 1 -0.07 -0.05 -0.01 -0.06 -0.10 -0.03 0.15 0.16 0.05 61 8 0.06 0.05 -0.01 0.03 0.03 -0.03 -0.08 -0.13 -0.02 62 1 0.22 -0.05 0.05 0.45 -0.15 0.13 -0.05 -0.03 0.02 63 6 0.04 0.08 -0.03 -0.02 -0.04 0.01 -0.01 -0.11 0.09 64 8 0.03 -0.02 -0.10 -0.01 0.00 0.04 -0.07 0.04 0.21 65 8 -0.09 0.04 0.07 0.05 -0.02 -0.05 0.13 -0.10 -0.13 66 6 -0.02 0.00 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.04 67 1 -0.03 -0.02 0.07 0.02 0.00 -0.03 0.04 0.04 -0.14 68 1 -0.05 0.13 0.04 0.03 -0.06 -0.02 0.09 -0.25 -0.06 69 1 -0.02 -0.08 0.08 0.02 0.02 -0.04 0.02 0.15 -0.17 55 56 57 A A A Frequencies -- 487.6659 499.6183 506.9789 Red. masses -- 5.9735 6.0867 3.0125 Frc consts -- 0.8370 0.8952 0.4562 IR Inten -- 8.9358 6.1187 58.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.07 0.11 0.06 0.00 -0.01 0.00 2 6 -0.05 -0.01 0.02 0.09 0.01 -0.08 0.03 0.02 0.02 3 6 0.00 -0.03 0.03 0.03 0.09 -0.09 0.02 0.01 0.00 4 6 0.00 0.02 0.05 0.06 -0.06 -0.13 0.00 -0.01 -0.04 5 6 0.04 -0.02 -0.01 -0.02 0.06 0.04 -0.02 0.03 -0.01 6 1 0.04 -0.04 0.00 -0.01 0.14 -0.07 -0.01 -0.01 0.04 7 1 -0.04 0.04 0.07 0.17 -0.15 -0.19 0.00 -0.03 -0.06 8 1 0.04 -0.04 -0.04 0.00 0.17 0.16 -0.01 0.05 0.02 9 1 -0.07 -0.01 0.05 0.15 0.03 -0.18 0.03 0.02 0.03 10 8 0.01 0.01 -0.01 -0.04 0.00 -0.05 0.01 0.00 0.05 11 8 -0.08 0.01 -0.02 0.18 -0.07 0.14 0.01 0.03 -0.04 12 8 0.03 -0.02 -0.03 -0.09 0.06 0.08 -0.02 0.01 0.01 13 1 0.03 -0.01 -0.04 -0.09 0.05 0.09 -0.04 0.02 0.03 14 8 -0.01 0.05 0.05 0.00 -0.13 -0.15 0.00 -0.03 -0.03 15 1 -0.03 0.04 0.04 0.03 -0.13 -0.14 0.02 -0.02 -0.02 16 6 0.02 0.00 -0.03 -0.10 0.02 0.11 0.00 -0.02 0.01 17 8 -0.02 0.01 -0.04 0.07 -0.05 0.13 0.01 0.00 0.03 18 8 0.02 0.01 0.02 -0.06 -0.05 -0.07 -0.02 0.00 -0.01 19 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 20 1 0.00 -0.02 0.02 0.00 0.04 -0.06 -0.01 0.01 -0.01 21 1 0.03 0.03 0.03 -0.09 -0.10 -0.09 -0.02 -0.02 -0.02 22 1 -0.02 -0.04 0.02 0.05 0.13 -0.06 0.01 0.03 -0.01 23 6 0.02 0.01 0.00 -0.03 -0.01 -0.10 0.02 0.00 0.08 24 6 -0.01 0.06 -0.04 -0.03 -0.03 0.00 0.02 -0.02 -0.01 25 6 -0.04 0.06 -0.08 -0.02 -0.02 0.02 -0.05 0.00 -0.02 26 6 -0.14 -0.09 -0.03 0.01 0.07 0.02 -0.05 0.00 -0.05 27 6 -0.07 0.00 -0.01 0.02 -0.01 0.10 0.01 0.02 -0.04 28 1 0.05 -0.05 0.01 -0.04 -0.13 -0.10 0.01 0.11 0.07 29 1 -0.02 0.08 -0.03 -0.08 -0.04 -0.02 -0.08 -0.01 -0.04 30 1 -0.22 -0.14 -0.02 -0.02 0.14 0.02 -0.06 -0.04 -0.04 31 1 -0.04 0.09 -0.01 -0.11 -0.10 0.25 0.03 0.12 -0.04 32 1 -0.03 0.04 -0.07 0.01 -0.03 0.02 0.05 -0.02 0.01 33 8 0.01 0.08 0.04 -0.12 -0.06 -0.02 0.07 -0.01 0.00 34 8 0.02 -0.04 0.03 -0.01 0.00 -0.01 0.01 0.05 -0.03 35 8 0.16 0.01 -0.01 -0.03 0.00 0.03 -0.01 0.01 0.03 36 1 0.02 -0.27 -0.02 -0.05 -0.04 -0.03 0.00 0.04 0.18 37 8 -0.10 -0.15 0.03 0.05 0.06 0.00 0.02 -0.03 0.01 38 1 -0.02 -0.18 0.07 0.07 0.02 0.01 -0.02 0.01 -0.02 39 6 0.04 0.04 -0.02 0.03 0.04 -0.09 -0.03 -0.04 0.08 40 8 -0.01 0.09 0.03 -0.01 0.07 0.04 0.01 -0.07 -0.03 41 8 0.03 -0.05 0.00 0.03 -0.03 0.03 -0.03 0.04 -0.02 42 6 -0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 43 1 -0.09 -0.07 0.00 -0.08 -0.04 0.01 0.07 0.05 -0.01 44 1 0.10 -0.06 -0.02 0.06 -0.03 -0.01 -0.08 0.04 0.02 45 1 -0.02 -0.07 -0.01 -0.02 -0.04 0.00 0.02 0.04 0.00 46 6 0.16 0.02 0.03 0.07 -0.02 0.02 -0.01 -0.05 0.03 47 6 -0.02 -0.04 -0.09 -0.01 -0.02 -0.03 -0.03 0.05 0.04 48 6 -0.01 0.03 -0.12 0.00 0.03 -0.04 0.00 0.09 0.03 49 6 -0.04 -0.06 -0.04 -0.01 -0.04 -0.03 -0.02 -0.05 -0.02 50 6 0.10 -0.06 0.08 0.05 -0.03 0.02 0.03 -0.01 -0.04 51 1 0.17 -0.03 -0.06 0.09 -0.05 -0.02 0.07 -0.08 0.07 52 1 0.02 0.09 -0.15 0.03 0.05 -0.04 0.07 0.08 0.09 53 1 -0.18 -0.04 0.01 -0.07 -0.03 -0.02 -0.03 -0.16 -0.05 54 1 0.12 -0.04 0.10 0.08 0.00 0.03 0.10 0.04 -0.05 55 1 -0.03 -0.05 -0.18 -0.01 -0.02 -0.09 -0.06 0.03 -0.04 56 8 0.12 -0.02 0.05 0.06 -0.03 0.06 -0.02 -0.05 0.12 57 8 -0.12 0.02 0.08 -0.04 0.01 0.02 0.02 -0.02 -0.04 58 1 -0.10 0.02 0.09 -0.03 0.00 0.01 0.14 -0.13 -0.23 59 8 0.09 0.06 0.02 0.05 0.04 -0.01 0.08 0.10 -0.04 60 1 0.10 0.16 0.03 0.03 0.07 -0.01 0.05 0.01 -0.06 61 8 -0.07 -0.09 -0.02 -0.02 -0.05 -0.01 -0.14 -0.05 0.01 62 1 -0.28 0.02 -0.09 -0.23 0.04 -0.08 0.62 -0.23 0.32 63 6 0.07 0.10 -0.02 0.03 0.05 -0.02 -0.04 0.01 -0.03 64 8 0.01 -0.01 -0.12 0.01 0.00 -0.07 0.02 -0.01 -0.03 65 8 -0.12 0.05 0.12 -0.06 0.03 0.07 -0.01 0.03 0.02 66 6 -0.02 0.03 0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 67 1 -0.03 0.00 0.06 -0.01 0.00 0.02 0.01 -0.01 0.00 68 1 -0.06 0.16 0.03 -0.02 0.09 0.01 0.00 0.03 0.00 69 1 -0.03 -0.05 0.08 -0.02 -0.03 0.04 0.01 -0.02 0.01 58 59 60 A A A Frequencies -- 507.9078 529.6651 537.5823 Red. masses -- 4.9698 2.0149 1.7842 Frc consts -- 0.7554 0.3330 0.3038 IR Inten -- 11.0071 99.3745 34.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.06 -0.03 -0.01 0.00 0.03 0.03 0.01 -0.01 -0.01 3 6 -0.04 -0.03 0.01 0.03 0.01 0.02 -0.02 -0.01 -0.01 4 6 -0.03 0.02 0.09 0.03 -0.01 -0.04 -0.02 0.01 0.01 5 6 0.02 -0.07 0.00 0.02 0.05 -0.01 -0.03 -0.02 0.00 6 1 0.01 -0.01 -0.04 0.02 -0.01 0.03 -0.02 0.00 -0.01 7 1 -0.05 0.07 0.14 0.01 -0.04 -0.07 -0.01 0.02 0.03 8 1 0.01 -0.13 -0.06 0.03 0.09 0.03 -0.03 -0.06 -0.02 9 1 -0.07 -0.04 0.00 -0.01 0.03 0.05 0.01 -0.01 -0.01 10 8 -0.01 0.00 -0.06 0.02 0.00 0.04 -0.01 0.00 -0.01 11 8 -0.04 -0.03 0.03 -0.04 0.02 -0.04 0.03 0.01 0.00 12 8 0.05 -0.02 -0.04 -0.03 0.01 0.02 0.01 -0.01 -0.01 13 1 0.08 -0.05 -0.06 0.00 0.06 -0.02 0.01 -0.03 0.00 14 8 0.00 0.08 0.09 -0.01 -0.04 -0.04 0.00 0.02 0.03 15 1 -0.04 0.06 0.07 0.02 -0.03 -0.05 0.00 0.02 0.03 16 6 0.02 0.03 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.03 0.02 -0.07 0.01 -0.01 0.03 -0.01 0.00 -0.02 18 8 0.04 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 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 -0.01 0.00 0.00 0.01 21 1 0.05 0.05 0.05 -0.02 -0.02 -0.02 0.01 0.01 0.01 22 1 -0.02 -0.07 0.04 0.01 0.03 -0.01 -0.01 -0.02 0.01 23 6 -0.03 0.00 -0.08 -0.01 0.01 0.08 0.01 0.01 0.04 24 6 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.02 -0.01 25 6 0.11 -0.03 0.06 -0.01 -0.01 0.00 0.00 -0.03 0.01 26 6 0.13 0.02 0.08 -0.03 -0.01 -0.02 0.03 0.00 -0.01 27 6 0.02 -0.03 0.04 -0.02 0.02 -0.02 0.04 0.00 -0.01 28 1 -0.03 -0.11 -0.08 -0.04 0.10 0.06 0.00 0.08 0.03 29 1 0.17 -0.02 0.06 -0.05 -0.02 -0.01 0.01 -0.03 0.00 30 1 0.20 0.07 0.08 -0.03 -0.02 -0.02 0.04 0.00 -0.01 31 1 0.00 -0.21 -0.01 0.02 0.07 -0.05 0.05 0.00 -0.01 32 1 0.01 -0.01 0.00 -0.06 -0.01 0.00 -0.01 -0.02 0.00 33 8 -0.10 -0.03 -0.02 0.04 -0.01 -0.01 0.01 -0.02 -0.01 34 8 -0.02 0.01 0.00 -0.05 0.08 0.08 -0.04 0.05 -0.04 35 8 -0.04 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 0.02 36 1 -0.04 -0.01 -0.19 -0.05 -0.15 -0.17 -0.03 0.01 -0.02 37 8 -0.01 0.09 -0.03 0.00 -0.03 0.01 0.02 0.02 -0.01 38 1 0.02 0.05 -0.01 -0.07 0.00 -0.02 0.01 0.04 -0.01 39 6 0.03 0.05 -0.07 0.00 -0.02 0.08 -0.01 -0.02 0.05 40 8 0.00 0.08 0.03 0.01 -0.01 -0.02 0.01 -0.02 -0.02 41 8 0.03 -0.04 0.02 -0.01 -0.02 -0.03 -0.01 0.00 -0.02 42 6 0.00 -0.01 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 43 1 -0.08 -0.05 0.01 0.04 0.02 -0.01 0.03 0.02 -0.01 44 1 0.08 -0.04 -0.02 0.00 0.02 0.00 -0.02 0.01 0.00 45 1 -0.01 -0.04 0.00 0.03 0.02 0.00 0.01 0.02 0.00 46 6 -0.08 -0.11 0.01 -0.02 -0.03 -0.01 0.00 -0.06 0.00 47 6 -0.02 0.06 0.08 0.00 0.00 0.02 0.02 -0.02 -0.02 48 6 0.03 0.10 0.06 0.03 0.00 0.02 -0.05 -0.01 -0.02 49 6 0.02 -0.05 -0.05 0.03 -0.01 -0.05 -0.05 0.03 -0.04 50 6 0.01 -0.07 -0.06 0.01 0.00 -0.04 -0.02 0.01 -0.02 51 1 0.01 -0.16 0.03 -0.01 -0.03 0.02 -0.01 -0.06 -0.02 52 1 0.14 0.09 0.15 0.08 0.01 0.05 -0.08 -0.04 -0.02 53 1 0.06 -0.06 -0.06 0.07 0.06 -0.04 -0.07 -0.01 -0.04 54 1 0.05 -0.04 -0.05 0.03 0.00 -0.05 0.05 0.08 0.02 55 1 -0.03 0.04 -0.01 0.00 0.01 0.02 0.11 0.00 -0.04 56 8 -0.06 -0.10 0.14 -0.02 -0.02 0.02 0.06 -0.02 0.06 57 8 0.07 -0.02 -0.08 0.02 0.00 -0.02 0.01 0.00 -0.02 58 1 0.16 -0.11 -0.24 0.01 0.00 -0.02 -0.37 0.43 0.72 59 8 0.07 0.11 -0.06 0.00 0.01 -0.01 0.02 -0.05 0.01 60 1 0.00 -0.01 -0.09 -0.03 0.00 -0.02 -0.11 0.01 -0.01 61 8 -0.07 -0.04 0.01 0.06 -0.01 -0.02 0.03 0.01 0.00 62 1 -0.40 0.13 -0.11 -0.76 0.27 -0.34 0.06 0.00 0.01 63 6 -0.09 0.00 -0.06 -0.04 -0.02 -0.01 -0.02 0.01 -0.03 64 8 0.04 0.00 -0.06 0.01 0.01 0.00 0.01 0.01 -0.04 65 8 -0.01 0.06 0.05 0.01 0.01 0.01 -0.03 0.02 0.05 66 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 67 1 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 68 1 0.01 0.06 0.00 0.01 0.00 0.00 -0.01 0.06 0.00 69 1 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.00 0.02 61 62 63 A A A Frequencies -- 547.7307 562.9055 590.7539 Red. masses -- 3.1232 3.5152 5.0948 Frc consts -- 0.5520 0.6562 1.0476 IR Inten -- 29.7631 33.2174 70.0068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.02 0.02 0.01 0.01 0.00 -0.01 2 6 0.05 -0.06 -0.07 0.03 -0.03 -0.03 -0.03 0.01 0.01 3 6 -0.06 -0.01 -0.06 -0.02 0.00 -0.03 0.00 0.00 0.03 4 6 -0.08 0.05 0.04 -0.03 0.02 0.01 0.00 -0.02 0.02 5 6 -0.10 -0.09 0.02 -0.04 -0.04 0.01 0.03 0.01 0.00 6 1 -0.07 0.02 -0.05 -0.03 0.02 -0.03 0.01 0.00 0.02 7 1 -0.01 0.07 0.10 0.01 0.03 0.03 -0.03 -0.01 0.01 8 1 -0.12 -0.22 -0.06 -0.05 -0.10 -0.02 0.03 0.05 0.00 9 1 0.07 -0.05 -0.09 0.06 -0.03 -0.06 -0.02 0.01 0.01 10 8 -0.03 -0.01 -0.05 -0.02 0.00 -0.03 0.01 0.00 -0.01 11 8 0.15 0.02 0.04 0.08 -0.02 0.03 -0.05 -0.02 0.00 12 8 0.04 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 13 1 0.03 -0.12 0.02 0.00 -0.05 0.02 0.03 0.04 -0.05 14 8 0.02 0.06 0.09 0.01 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.02 0.09 0.12 -0.01 0.03 0.05 0.00 -0.02 -0.04 16 6 -0.01 0.04 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 17 8 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.03 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.04 0.03 0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 22 1 -0.01 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.04 0.02 0.03 0.06 -0.04 -0.07 0.09 -0.06 -0.06 24 6 -0.07 -0.03 0.01 0.04 -0.01 0.04 0.02 -0.02 0.03 25 6 -0.07 -0.04 -0.02 -0.08 0.05 -0.05 -0.01 0.02 -0.01 26 6 -0.03 0.00 -0.08 -0.13 0.02 -0.06 -0.03 0.02 0.00 27 6 0.08 0.01 -0.01 -0.03 0.02 0.00 0.01 0.01 0.02 28 1 0.05 0.12 0.03 0.11 -0.14 -0.05 0.14 -0.21 -0.04 29 1 -0.12 -0.06 -0.03 -0.18 0.02 -0.07 -0.03 0.01 -0.03 30 1 -0.07 -0.02 -0.08 -0.19 -0.01 -0.05 -0.04 0.04 0.00 31 1 0.04 0.09 0.08 -0.07 0.15 0.11 0.04 0.09 0.01 32 1 -0.06 -0.01 0.02 0.04 0.00 0.03 -0.01 -0.02 0.01 33 8 0.03 -0.02 0.00 0.04 0.02 0.02 0.06 0.01 0.03 34 8 -0.06 0.06 0.01 0.08 -0.01 0.14 -0.01 0.03 0.08 35 8 -0.02 0.00 0.05 0.03 -0.01 0.00 0.00 0.00 -0.01 36 1 -0.03 -0.02 0.01 0.03 -0.02 0.11 -0.03 -0.07 -0.01 37 8 0.04 0.00 0.01 0.01 -0.05 0.02 0.01 -0.01 0.00 38 1 0.10 0.03 0.02 0.07 -0.06 0.05 -0.11 0.03 -0.05 39 6 -0.02 -0.03 0.05 0.00 0.00 -0.11 0.01 -0.02 -0.13 40 8 0.00 -0.05 -0.02 -0.03 -0.03 0.02 -0.04 -0.05 0.02 41 8 -0.02 0.03 -0.01 0.02 0.09 0.05 0.05 0.11 0.06 42 6 0.00 0.01 0.00 -0.07 -0.01 0.01 -0.11 -0.02 0.02 43 1 0.05 0.03 -0.01 -0.06 -0.01 0.02 -0.09 -0.02 0.02 44 1 -0.05 0.02 0.01 -0.07 -0.01 0.01 -0.10 -0.02 0.01 45 1 0.01 0.03 0.00 -0.07 -0.01 0.01 -0.10 -0.01 0.01 46 6 0.05 0.02 0.00 -0.04 0.02 0.01 -0.05 -0.16 -0.09 47 6 0.00 -0.02 -0.01 -0.05 0.02 0.03 0.05 -0.07 0.00 48 6 0.01 0.00 -0.01 0.08 0.00 0.02 -0.03 -0.04 -0.05 49 6 0.01 -0.02 -0.01 0.11 -0.01 -0.02 -0.02 0.08 -0.15 50 6 0.00 0.02 0.00 0.07 -0.02 -0.01 -0.02 -0.05 -0.11 51 1 0.05 0.01 -0.01 -0.02 0.03 0.08 -0.10 -0.10 -0.04 52 1 0.02 0.03 -0.04 0.19 0.00 0.10 -0.06 -0.04 -0.08 53 1 0.01 0.01 0.00 0.13 0.02 -0.02 0.01 0.03 -0.18 54 1 0.05 0.04 -0.03 -0.01 -0.09 -0.04 -0.01 0.01 0.02 55 1 -0.05 -0.03 -0.01 -0.03 0.03 0.04 0.06 -0.07 0.00 56 8 0.03 0.01 -0.02 -0.09 -0.01 0.02 0.15 0.01 0.07 57 8 -0.02 0.01 0.06 -0.01 -0.03 -0.11 -0.02 0.03 0.10 58 1 0.27 -0.33 -0.53 -0.33 0.32 0.49 0.19 -0.27 -0.42 59 8 -0.02 0.02 0.00 0.02 0.02 -0.03 -0.07 -0.05 0.02 60 1 0.09 0.01 0.03 -0.12 0.01 -0.06 0.00 0.01 0.04 61 8 0.03 -0.03 -0.02 -0.02 0.03 0.01 0.04 0.14 0.06 62 1 -0.29 0.06 -0.15 -0.10 0.12 -0.01 0.26 0.18 0.17 63 6 0.04 0.01 0.01 -0.06 -0.02 0.00 -0.12 -0.11 -0.09 64 8 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.05 -0.02 65 8 -0.02 -0.02 0.01 0.04 0.02 -0.05 0.02 -0.03 0.14 66 6 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.02 0.12 -0.04 67 1 -0.01 0.01 -0.01 0.02 -0.03 0.00 -0.01 0.11 -0.05 68 1 0.00 0.01 0.00 0.02 -0.05 0.00 0.00 0.07 -0.05 69 1 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.11 -0.05 64 65 66 A A A Frequencies -- 595.2489 604.9921 621.8286 Red. masses -- 4.1054 5.6896 3.6004 Frc consts -- 0.8570 1.2270 0.8202 IR Inten -- 43.1641 7.3884 14.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.16 0.17 0.04 0.04 0.06 0.04 2 6 0.02 -0.01 -0.01 -0.04 0.02 0.00 0.06 -0.02 -0.03 3 6 0.00 0.01 -0.03 -0.15 -0.01 0.11 -0.04 0.01 -0.04 4 6 0.00 0.02 -0.02 -0.14 -0.15 0.18 -0.05 0.01 0.00 5 6 -0.03 -0.01 0.00 0.11 -0.02 0.01 -0.04 -0.04 0.00 6 1 0.00 0.01 -0.02 -0.16 0.03 0.12 -0.07 0.02 -0.01 7 1 0.03 0.01 -0.01 -0.25 -0.07 0.24 -0.01 0.01 0.03 8 1 -0.03 -0.04 0.01 0.06 0.07 -0.22 -0.06 -0.10 -0.09 9 1 0.02 -0.01 -0.01 -0.08 0.04 -0.08 0.07 -0.02 -0.06 10 8 -0.01 0.00 0.01 0.12 -0.02 -0.14 0.03 -0.02 -0.02 11 8 0.04 0.02 0.01 -0.04 0.01 0.00 0.06 0.00 -0.03 12 8 0.00 0.00 0.00 0.01 0.07 0.00 0.01 0.01 -0.01 13 1 -0.05 -0.04 0.06 0.06 0.06 -0.06 -0.09 -0.09 0.13 14 8 0.00 0.00 0.01 0.04 0.00 -0.04 0.01 0.01 0.02 15 1 0.00 0.02 0.03 0.05 -0.13 -0.22 0.00 0.02 0.03 16 6 0.00 0.00 0.00 -0.01 0.09 0.14 0.02 0.04 0.05 17 8 0.00 0.00 -0.01 -0.02 -0.08 0.11 -0.01 -0.03 0.04 18 8 0.00 0.00 0.01 0.01 0.09 -0.19 0.02 0.05 -0.06 19 6 0.00 0.00 0.00 -0.10 -0.15 0.02 -0.05 -0.07 0.01 20 1 0.00 0.00 0.00 -0.10 -0.15 0.00 -0.05 -0.07 0.01 21 1 0.01 0.01 0.00 -0.11 -0.17 0.00 -0.04 -0.07 0.00 22 1 0.00 0.00 0.00 -0.06 -0.09 0.00 -0.03 -0.05 0.00 23 6 -0.10 0.07 0.04 0.03 0.01 0.00 -0.08 0.03 -0.01 24 6 -0.05 0.02 -0.01 -0.04 0.00 0.00 0.11 0.01 0.03 25 6 0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 0.07 0.02 26 6 0.03 -0.02 0.00 0.03 -0.04 -0.06 -0.06 0.03 0.02 27 6 -0.02 -0.02 -0.02 0.04 -0.01 -0.06 -0.10 0.02 -0.05 28 1 -0.14 0.20 0.03 0.06 0.05 0.01 -0.09 0.12 -0.01 29 1 0.07 0.02 0.03 0.03 -0.03 0.01 -0.06 0.05 -0.02 30 1 0.03 -0.06 0.00 0.04 -0.06 -0.06 -0.04 -0.06 0.03 31 1 -0.05 -0.11 0.00 0.08 0.02 -0.09 -0.14 0.01 0.01 32 1 -0.08 0.02 -0.03 -0.06 0.01 -0.01 0.15 0.02 0.05 33 8 -0.06 0.02 -0.02 0.01 0.01 0.01 -0.03 -0.01 -0.02 34 8 -0.02 -0.05 0.08 -0.04 0.01 -0.01 0.14 -0.04 0.05 35 8 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.03 0.00 -0.02 36 1 0.17 0.34 0.26 0.07 0.18 0.10 -0.17 -0.39 -0.22 37 8 -0.02 0.00 0.00 0.02 0.01 0.00 -0.03 -0.03 0.00 38 1 0.15 -0.06 0.07 -0.23 0.21 -0.13 0.39 -0.27 0.20 39 6 -0.03 0.03 0.11 -0.01 -0.01 0.01 -0.03 0.03 0.06 40 8 0.05 0.05 -0.01 0.00 -0.01 0.00 0.03 0.04 0.00 41 8 -0.06 -0.13 -0.05 0.00 0.01 0.00 -0.06 -0.08 -0.02 42 6 0.13 0.02 -0.02 0.00 0.00 0.00 0.09 0.01 -0.01 43 1 0.11 0.02 -0.02 0.01 0.00 0.00 0.07 0.01 -0.01 44 1 0.12 0.03 -0.02 -0.01 0.00 0.00 0.08 0.02 -0.01 45 1 0.12 0.01 -0.01 0.00 0.00 0.00 0.08 0.01 -0.01 46 6 -0.04 -0.05 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.04 47 6 -0.03 -0.07 -0.03 -0.02 -0.01 -0.01 0.02 0.04 0.04 48 6 0.15 -0.05 -0.06 0.05 -0.01 -0.01 -0.11 0.02 0.03 49 6 0.18 0.02 -0.03 0.06 -0.02 0.02 -0.12 0.03 -0.06 50 6 0.06 -0.10 0.00 0.01 0.00 0.02 0.00 0.01 -0.04 51 1 -0.10 -0.01 -0.03 0.00 0.01 0.00 0.02 -0.01 0.04 52 1 0.24 0.00 -0.05 0.08 0.01 0.00 -0.16 -0.03 0.03 53 1 0.21 0.05 -0.03 0.06 0.00 0.03 -0.14 -0.02 -0.07 54 1 0.02 -0.13 -0.01 0.04 -0.01 -0.02 -0.10 -0.01 0.05 55 1 -0.07 -0.08 0.00 -0.03 -0.02 -0.01 0.06 0.05 0.04 56 8 0.06 0.04 0.03 0.00 0.01 0.00 -0.02 -0.02 0.00 57 8 -0.13 -0.01 -0.02 -0.04 -0.01 -0.02 0.09 0.01 0.03 58 1 -0.15 -0.05 -0.09 -0.08 0.02 0.03 0.14 -0.01 -0.01 59 8 -0.05 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.02 60 1 -0.07 0.09 -0.02 -0.02 0.03 -0.01 0.03 -0.06 0.03 61 8 -0.04 0.14 0.05 -0.01 0.00 0.00 0.02 0.00 0.01 62 1 0.33 0.13 0.22 0.00 0.00 0.00 0.06 0.01 0.03 63 6 -0.07 -0.04 -0.03 0.02 0.02 0.01 -0.05 -0.06 -0.03 64 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.01 65 8 0.02 0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 0.04 66 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.02 67 1 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 0.04 -0.03 68 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 69 1 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.05 -0.03 67 68 69 A A A Frequencies -- 643.8640 648.6789 658.6411 Red. masses -- 2.4096 6.2557 2.1563 Frc consts -- 0.5886 1.5509 0.5511 IR Inten -- 97.6212 2.4128 19.2613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.06 0.00 -0.02 0.01 0.00 0.09 -0.05 2 6 -0.01 0.02 -0.04 -0.01 0.00 0.00 0.01 -0.03 0.04 3 6 -0.01 0.01 -0.07 0.00 0.00 -0.01 0.01 -0.01 0.09 4 6 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.02 5 6 -0.04 0.04 0.06 0.00 0.01 0.01 0.04 -0.03 -0.06 6 1 0.00 0.04 -0.09 0.01 0.01 -0.01 -0.01 -0.04 0.12 7 1 0.08 -0.03 -0.01 0.01 -0.01 0.00 -0.10 0.01 0.02 8 1 -0.03 0.14 0.08 0.00 0.05 0.02 0.04 -0.09 -0.09 9 1 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.01 10 8 -0.01 0.02 0.04 0.00 0.01 0.01 0.01 -0.03 -0.01 11 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.04 13 1 -0.13 -0.13 0.17 -0.02 -0.01 0.02 -0.22 0.04 0.21 14 8 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 15 1 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.01 -0.01 -0.01 16 6 0.14 -0.02 0.00 0.02 -0.01 -0.01 -0.12 0.01 0.01 17 8 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 18 8 0.07 0.12 -0.04 0.01 0.01 0.00 -0.06 -0.09 0.02 19 6 -0.07 -0.09 0.01 -0.01 -0.01 0.00 0.05 0.07 -0.01 20 1 -0.06 -0.09 0.02 -0.01 -0.01 0.00 0.05 0.08 -0.02 21 1 -0.02 -0.04 0.03 0.00 0.00 0.01 0.01 0.03 -0.03 22 1 -0.06 -0.11 0.02 -0.01 -0.01 0.00 0.05 0.09 -0.01 23 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 24 6 -0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.02 0.01 25 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 26 6 0.02 0.02 0.03 0.01 0.00 -0.01 0.02 0.00 -0.01 27 6 0.00 0.00 0.03 0.01 -0.01 0.01 -0.03 -0.01 -0.04 28 1 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 0.02 0.02 29 1 0.01 0.01 0.01 0.01 0.00 0.00 0.02 0.03 0.03 30 1 -0.02 0.00 0.04 -0.01 -0.01 0.00 0.01 -0.08 0.00 31 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.05 32 1 -0.03 0.00 -0.01 -0.03 0.01 0.01 0.00 0.02 0.01 33 8 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 34 8 -0.05 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 35 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 36 1 0.05 0.10 0.07 0.07 0.13 0.08 0.04 0.09 0.06 37 8 -0.02 0.03 -0.02 0.00 0.01 0.00 -0.02 0.04 -0.01 38 1 0.71 -0.33 0.31 0.12 -0.03 0.05 0.73 -0.29 0.31 39 6 0.04 -0.03 0.00 0.00 0.00 -0.01 0.05 -0.04 0.05 40 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 41 8 0.05 0.04 0.00 0.00 0.00 0.00 0.06 0.03 -0.02 42 6 -0.07 -0.01 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.00 43 1 -0.05 -0.01 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.01 44 1 -0.05 -0.01 0.01 0.00 0.00 -0.01 -0.04 -0.01 0.00 45 1 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 46 6 -0.01 0.00 0.01 0.11 0.03 -0.12 -0.01 -0.01 0.00 47 6 0.00 -0.01 -0.02 -0.08 0.01 0.10 0.00 0.00 -0.01 48 6 0.02 -0.01 -0.01 0.01 0.06 0.16 0.00 0.00 0.00 49 6 0.02 -0.01 0.02 0.04 -0.02 0.03 0.00 0.00 0.01 50 6 -0.01 0.00 0.01 -0.05 -0.02 -0.04 -0.01 0.00 0.00 51 1 -0.02 -0.01 -0.01 0.11 -0.01 -0.23 -0.01 0.00 -0.01 52 1 0.02 0.01 -0.03 0.10 0.03 0.26 0.00 0.00 -0.01 53 1 0.03 0.01 0.02 0.16 -0.03 -0.01 0.01 0.00 0.01 54 1 0.03 0.01 -0.01 -0.08 -0.05 -0.07 0.01 0.01 0.00 55 1 -0.01 -0.02 -0.02 -0.08 0.01 0.07 0.00 0.00 -0.01 56 8 0.01 0.01 0.00 -0.06 0.02 -0.02 0.01 0.00 0.00 57 8 -0.02 0.00 0.00 -0.04 -0.02 -0.09 -0.01 0.00 0.00 58 1 -0.02 -0.01 -0.02 -0.21 0.12 0.16 0.00 0.00 -0.01 59 8 0.00 0.01 0.00 0.03 0.07 -0.04 0.00 0.00 0.00 60 1 0.00 0.02 0.00 -0.13 -0.14 -0.10 0.00 0.00 0.00 61 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 62 1 -0.06 0.00 -0.03 -0.03 -0.01 0.00 -0.05 0.00 -0.02 63 6 0.00 0.02 0.01 0.31 -0.12 0.01 0.00 0.00 0.00 64 8 0.01 -0.01 0.00 -0.09 0.06 -0.02 0.00 0.00 0.00 65 8 -0.01 0.02 -0.01 0.00 -0.29 0.17 0.00 0.00 0.00 66 6 0.00 -0.02 0.01 -0.06 0.25 -0.11 0.00 0.00 0.00 67 1 0.00 -0.02 0.01 -0.05 0.25 -0.13 0.00 0.00 0.00 68 1 0.00 0.00 0.01 0.00 0.10 -0.11 0.00 0.01 0.00 69 1 0.00 -0.03 0.01 -0.04 0.27 -0.13 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 670.2562 680.8689 691.0053 Red. masses -- 3.9438 4.6733 2.9247 Frc consts -- 1.0439 1.2764 0.8228 IR Inten -- 30.6160 17.7658 12.0415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.02 0.18 -0.04 0.00 -0.01 0.00 2 6 0.03 0.00 -0.01 0.02 0.00 0.03 0.00 0.00 0.00 3 6 0.03 0.01 -0.08 0.06 0.00 -0.03 0.00 0.00 0.00 4 6 0.01 0.10 -0.11 0.02 0.12 -0.14 0.00 0.00 0.00 5 6 -0.06 -0.07 -0.06 -0.03 -0.10 -0.12 0.00 0.00 0.00 6 1 0.00 -0.01 -0.05 0.02 -0.05 0.02 0.00 0.00 0.00 7 1 0.08 0.08 -0.11 0.03 0.11 -0.16 0.00 0.00 0.00 8 1 -0.06 -0.32 -0.11 -0.03 -0.47 -0.20 0.00 0.01 0.01 9 1 0.02 0.00 0.03 -0.02 -0.01 0.07 0.00 0.00 0.00 10 8 0.03 -0.04 0.04 0.03 -0.08 0.08 0.00 0.00 0.00 11 8 0.01 0.04 -0.01 -0.11 -0.04 -0.06 0.00 0.00 0.00 12 8 0.01 -0.06 0.02 0.01 -0.05 -0.01 0.00 0.00 0.00 13 1 0.13 -0.06 -0.12 -0.05 -0.05 0.05 0.01 0.00 -0.01 14 8 0.00 0.02 0.05 0.00 0.03 0.06 0.00 0.00 0.00 15 1 0.00 0.14 0.20 0.00 0.17 0.26 0.00 0.00 0.00 16 6 0.01 0.03 0.05 -0.01 0.04 0.06 0.00 0.00 0.00 17 8 0.01 -0.03 0.06 0.03 -0.04 0.10 0.00 0.00 0.00 18 8 0.02 0.03 -0.04 0.00 0.02 -0.04 0.00 0.00 0.00 19 6 -0.04 -0.05 0.01 -0.04 -0.05 0.01 0.00 0.00 0.00 20 1 -0.04 -0.04 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 21 1 -0.06 -0.08 -0.01 -0.09 -0.11 -0.03 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.01 0.03 -0.02 0.00 0.00 0.00 23 6 -0.07 -0.09 0.06 0.07 0.07 -0.02 0.00 0.00 -0.01 24 6 0.01 0.07 0.01 -0.01 -0.08 -0.05 0.05 0.00 -0.02 25 6 0.03 0.10 0.03 0.02 -0.07 -0.01 0.00 -0.01 -0.01 26 6 0.01 0.00 0.01 0.00 0.07 0.16 -0.03 0.00 -0.01 27 6 -0.09 -0.06 -0.01 0.05 0.11 0.07 -0.01 0.01 0.00 28 1 -0.15 -0.03 0.03 0.10 -0.06 -0.01 0.02 -0.02 0.00 29 1 0.06 0.12 0.11 0.00 -0.09 -0.07 -0.04 -0.03 -0.02 30 1 0.09 0.02 0.00 -0.03 0.14 0.16 -0.04 0.00 -0.01 31 1 -0.10 -0.08 -0.01 0.12 0.12 -0.04 -0.02 0.03 0.02 32 1 0.00 0.05 0.00 -0.04 -0.10 -0.08 0.12 -0.02 0.00 33 8 -0.03 -0.01 -0.03 0.03 -0.02 0.02 0.00 -0.01 0.01 34 8 0.00 -0.01 -0.02 -0.06 0.04 -0.03 0.06 0.05 -0.04 35 8 0.01 -0.01 -0.04 0.02 0.01 0.01 0.00 -0.02 0.01 36 1 0.01 -0.01 0.00 0.00 -0.03 -0.05 0.27 0.52 0.34 37 8 0.00 0.01 0.01 -0.01 -0.04 -0.01 0.00 -0.01 0.01 38 1 -0.51 0.23 -0.21 0.08 -0.29 0.09 -0.03 0.01 -0.01 39 6 0.13 -0.09 0.15 -0.08 0.06 -0.15 -0.02 0.01 -0.02 40 8 -0.04 0.02 -0.03 0.02 -0.05 0.02 0.00 0.00 0.00 41 8 0.17 0.05 -0.05 -0.09 -0.02 0.05 -0.02 -0.01 0.01 42 6 -0.14 -0.02 0.01 0.06 0.01 0.00 0.02 0.00 0.00 43 1 -0.16 -0.04 0.01 0.10 0.03 0.00 0.02 0.00 0.00 44 1 -0.06 -0.04 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 45 1 -0.13 -0.03 0.00 0.06 0.03 0.01 0.02 0.00 0.00 46 6 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.02 47 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.02 -0.07 48 6 0.01 0.00 0.01 0.04 0.00 0.01 -0.04 0.03 0.04 49 6 0.02 0.00 0.04 0.03 -0.01 0.04 -0.01 -0.01 0.20 50 6 0.00 -0.02 0.02 -0.02 0.00 0.01 0.05 0.02 0.07 51 1 -0.04 0.00 -0.02 -0.02 -0.01 -0.04 -0.10 0.07 0.15 52 1 0.00 0.00 0.00 0.04 0.01 0.00 -0.17 0.01 -0.03 53 1 0.01 0.02 0.05 0.05 0.01 0.04 -0.02 0.07 0.24 54 1 0.01 -0.02 0.00 0.03 0.02 -0.03 0.12 0.04 0.02 55 1 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.04 0.01 -0.10 56 8 0.00 0.01 -0.01 0.02 0.01 0.00 0.02 0.03 -0.05 57 8 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.01 0.01 58 1 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.03 -0.01 0.00 59 8 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 0.00 0.01 60 1 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.03 -0.05 0.01 61 8 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.06 -0.03 62 1 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.32 -0.17 -0.21 63 6 -0.01 -0.02 -0.01 0.03 0.02 0.01 -0.17 -0.14 -0.09 64 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.06 65 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.07 -0.02 0.06 66 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.08 -0.02 67 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 0.07 0.00 68 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 0.11 -0.02 69 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 0.00 73 74 75 A A A Frequencies -- 707.2250 733.3552 758.6410 Red. masses -- 1.7152 3.1071 4.9758 Frc consts -- 0.5055 0.9845 1.6873 IR Inten -- 73.0739 66.2511 32.6441 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 0.00 0.02 -0.01 2 6 -0.03 0.00 0.01 0.09 0.01 -0.03 -0.02 0.00 0.01 3 6 0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 4 6 0.02 0.03 -0.04 -0.05 -0.04 0.06 0.01 0.01 -0.01 5 6 0.00 -0.01 -0.02 -0.02 0.01 0.04 0.01 0.00 -0.01 6 1 0.02 0.00 -0.02 -0.04 -0.01 0.04 0.02 -0.01 0.00 7 1 0.02 0.02 -0.05 -0.03 -0.03 0.08 -0.01 0.01 -0.02 8 1 0.01 -0.08 -0.02 -0.03 0.13 0.02 0.01 -0.05 -0.01 9 1 -0.04 0.00 0.03 0.12 0.02 -0.09 -0.03 0.00 0.01 10 8 0.00 -0.01 0.02 0.01 0.01 -0.04 -0.01 0.00 0.01 11 8 -0.02 0.01 0.02 0.03 -0.04 -0.06 -0.03 -0.02 0.01 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 -0.06 -0.01 0.01 0.01 14 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.04 0.05 0.00 -0.05 -0.08 0.00 0.01 0.01 16 6 0.01 0.00 0.01 -0.03 0.00 0.00 0.01 -0.01 -0.01 17 8 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.01 18 8 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 19 6 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 20 1 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 21 1 -0.02 -0.02 0.00 0.03 0.04 0.01 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.02 -0.02 0.01 0.03 0.09 -0.05 0.02 0.07 -0.02 24 6 -0.02 0.01 0.03 0.01 -0.01 -0.05 -0.07 0.00 -0.08 25 6 0.00 -0.01 -0.03 0.04 0.07 0.02 -0.01 -0.07 -0.02 26 6 0.00 -0.03 -0.06 -0.03 0.10 0.21 0.03 -0.01 0.02 27 6 -0.01 -0.04 0.01 0.01 0.14 -0.01 0.08 0.04 0.03 28 1 -0.01 -0.08 0.01 0.01 0.20 -0.05 -0.01 0.13 -0.03 29 1 0.02 -0.01 -0.02 0.00 0.06 0.01 0.03 -0.05 0.00 30 1 -0.03 -0.04 -0.06 0.02 0.11 0.21 -0.02 0.03 0.02 31 1 -0.01 -0.04 0.01 0.01 0.13 -0.02 0.09 0.01 0.00 32 1 -0.02 0.02 0.03 0.00 -0.07 -0.08 -0.12 0.02 -0.10 33 8 0.02 0.02 0.01 -0.06 -0.05 -0.03 -0.07 0.03 -0.01 34 8 0.02 -0.02 0.04 0.00 0.00 0.01 -0.03 -0.05 0.02 35 8 -0.01 -0.02 -0.02 0.04 -0.01 -0.04 -0.01 0.01 0.04 36 1 0.35 0.69 0.48 0.27 0.44 0.36 -0.07 -0.09 -0.04 37 8 0.00 0.02 0.00 -0.04 -0.09 0.01 0.00 0.00 0.00 38 1 0.05 0.08 0.01 -0.34 -0.24 -0.05 0.03 -0.03 0.01 39 6 -0.01 0.01 -0.03 0.03 -0.03 0.08 0.03 -0.02 0.04 40 8 0.00 0.02 0.01 0.00 -0.06 -0.03 0.00 -0.04 -0.02 41 8 -0.01 -0.01 0.01 0.03 0.01 -0.02 0.04 0.01 -0.01 42 6 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.05 -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 -0.11 0.01 0.01 -0.08 0.00 0.01 45 1 0.01 -0.01 0.00 -0.04 0.02 0.01 -0.04 0.01 0.00 46 6 0.03 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.05 0.16 47 6 0.00 0.03 0.02 0.00 0.00 0.01 -0.08 0.20 -0.01 48 6 -0.05 0.01 -0.03 -0.02 0.01 -0.01 0.04 -0.06 -0.21 49 6 -0.05 0.00 -0.11 -0.01 0.00 -0.05 0.01 0.00 -0.11 50 6 -0.02 0.01 -0.04 -0.03 -0.02 -0.02 0.11 0.02 0.13 51 1 0.08 -0.02 -0.01 0.00 -0.04 -0.07 0.06 0.09 0.29 52 1 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.18 -0.10 -0.08 53 1 -0.04 -0.06 -0.15 0.00 -0.02 -0.06 -0.21 0.02 -0.04 54 1 -0.06 0.01 0.01 -0.05 -0.02 0.01 0.10 0.04 0.18 55 1 0.03 0.03 0.02 0.01 0.00 0.00 -0.12 0.22 0.07 56 8 -0.01 -0.02 0.03 0.00 -0.01 0.01 -0.16 0.02 0.03 57 8 0.05 0.01 0.01 0.01 0.00 0.01 0.11 0.00 0.01 58 1 0.09 0.00 0.00 0.03 0.00 -0.01 0.30 0.04 0.07 59 8 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.04 -0.10 0.06 60 1 0.01 0.02 0.02 0.00 0.01 0.00 0.16 0.25 0.14 61 8 0.02 -0.04 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 62 1 -0.12 0.07 -0.03 -0.11 0.04 -0.04 0.14 0.08 0.09 63 6 0.03 0.03 0.02 0.04 0.03 0.02 -0.01 -0.10 -0.02 64 8 -0.01 0.00 0.02 -0.01 0.00 0.01 0.04 -0.01 -0.10 65 8 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.05 -0.09 0.03 66 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.12 -0.05 67 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.09 0.00 68 1 0.01 -0.04 0.00 0.01 -0.03 0.00 -0.03 0.17 -0.04 69 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.05 0.00 76 77 78 A A A Frequencies -- 774.6352 781.6671 789.7282 Red. masses -- 7.2368 5.5061 6.0195 Frc consts -- 2.5585 1.9821 2.2119 IR Inten -- 10.4676 7.9546 10.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.35 -0.09 0.08 -0.09 0.05 0.06 -0.03 0.02 2 6 0.02 -0.09 0.10 0.09 0.22 -0.04 -0.02 0.22 0.00 3 6 0.06 -0.03 0.12 -0.09 0.03 -0.16 -0.08 0.02 -0.14 4 6 0.01 0.10 -0.14 -0.05 -0.03 0.03 0.00 0.00 0.00 5 6 0.02 -0.02 -0.08 -0.01 -0.03 0.05 0.03 -0.03 0.01 6 1 -0.03 -0.06 0.21 -0.13 -0.04 -0.11 -0.08 -0.02 -0.14 7 1 -0.08 0.10 -0.17 0.10 -0.01 0.10 0.09 0.00 0.04 8 1 0.04 0.41 0.08 -0.03 0.37 0.00 0.02 0.21 0.00 9 1 -0.04 -0.10 0.14 0.18 0.24 -0.08 0.04 0.23 -0.03 10 8 -0.09 0.07 -0.06 0.16 -0.03 0.05 0.11 -0.04 0.09 11 8 0.00 0.01 0.02 -0.02 0.01 -0.06 -0.07 -0.04 0.02 12 8 0.00 0.05 -0.02 0.00 -0.10 0.02 0.00 -0.10 0.02 13 1 -0.05 0.18 -0.01 0.09 -0.33 0.01 0.06 -0.33 0.03 14 8 0.01 -0.01 0.01 0.00 0.02 0.02 0.00 0.02 0.02 15 1 -0.02 0.13 0.21 -0.01 0.00 -0.01 0.00 0.03 0.03 16 6 -0.18 0.41 0.25 -0.17 0.12 0.08 -0.11 0.07 0.05 17 8 0.05 -0.05 -0.02 0.01 -0.01 -0.09 0.01 -0.01 -0.05 18 8 0.18 -0.02 -0.04 -0.04 -0.09 -0.02 -0.03 -0.06 -0.01 19 6 -0.07 -0.11 0.00 0.04 0.06 -0.01 0.02 0.04 -0.01 20 1 -0.06 -0.12 0.04 0.05 0.04 0.03 0.03 0.03 0.01 21 1 0.01 -0.03 0.04 0.08 0.11 0.02 0.04 0.06 0.01 22 1 -0.08 -0.16 0.02 0.00 -0.02 0.02 0.00 -0.01 0.01 23 6 0.01 0.02 -0.01 -0.03 -0.13 0.07 -0.03 0.12 -0.02 24 6 0.00 0.00 -0.01 -0.02 -0.01 0.08 0.01 0.01 -0.15 25 6 0.01 -0.01 0.00 0.00 0.10 0.02 -0.01 -0.21 -0.06 26 6 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 -0.04 -0.07 27 6 0.00 0.02 -0.02 -0.07 -0.07 0.00 0.07 0.05 0.06 28 1 0.02 0.05 -0.01 -0.01 -0.27 0.08 -0.10 0.19 -0.05 29 1 0.02 -0.01 0.01 -0.01 0.09 0.01 0.01 -0.20 -0.06 30 1 0.01 -0.03 -0.01 0.04 0.02 0.03 -0.10 0.02 -0.06 31 1 -0.01 0.03 0.00 -0.04 -0.08 -0.06 0.07 0.00 0.03 32 1 0.00 0.00 -0.01 -0.02 -0.06 0.07 -0.02 0.10 -0.14 33 8 -0.01 0.01 0.00 0.10 -0.06 0.00 -0.11 0.13 0.01 34 8 0.00 0.00 0.00 -0.06 0.03 -0.04 0.06 -0.04 0.07 35 8 0.00 0.00 0.00 0.02 -0.01 -0.05 -0.04 0.02 0.10 36 1 0.00 0.01 -0.02 0.01 -0.02 0.03 -0.05 0.00 -0.08 37 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.00 38 1 0.00 0.01 0.00 0.02 -0.03 0.02 0.19 0.02 0.05 39 6 0.00 -0.01 0.01 -0.04 0.03 -0.09 0.06 -0.02 0.04 40 8 0.00 -0.01 -0.01 0.00 0.06 0.03 0.00 -0.06 -0.02 41 8 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.08 -0.01 -0.02 42 6 -0.01 0.00 0.00 0.07 0.01 0.00 -0.08 -0.01 0.01 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 44 1 -0.02 0.00 0.00 0.11 0.00 -0.01 -0.11 0.00 0.02 45 1 -0.01 0.00 0.00 0.05 -0.02 0.00 -0.06 0.01 0.01 46 6 0.00 0.00 0.00 -0.05 -0.02 0.07 0.10 0.04 -0.09 47 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.03 0.03 48 6 0.00 0.00 0.00 0.06 -0.04 -0.09 -0.09 0.05 0.11 49 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.03 0.01 -0.01 50 6 0.00 0.00 0.00 -0.04 0.05 0.04 0.08 -0.07 -0.05 51 1 0.00 0.00 -0.01 -0.06 -0.02 0.05 0.12 0.05 -0.03 52 1 0.00 0.00 0.00 0.10 -0.02 -0.08 -0.12 0.02 0.12 53 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 0.01 -0.02 54 1 0.00 0.00 0.00 0.02 0.08 0.03 0.01 -0.12 -0.04 55 1 0.00 0.00 0.00 -0.04 0.04 0.02 0.03 -0.03 -0.03 56 8 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 -0.02 -0.06 57 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.07 0.00 0.00 -0.05 0.01 0.01 59 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.01 60 1 0.00 0.00 0.00 0.05 0.13 0.04 -0.06 -0.17 -0.04 61 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 62 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.03 0.03 63 6 0.00 0.00 0.00 0.05 0.00 0.02 -0.08 -0.01 -0.03 64 8 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.01 0.02 0.06 65 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 66 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.05 0.02 67 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.01 68 1 0.00 0.00 0.00 -0.02 0.09 -0.01 0.02 -0.11 0.01 69 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 79 80 81 A A A Frequencies -- 808.2346 822.0734 838.0256 Red. masses -- 4.5863 4.5161 4.9953 Frc consts -- 1.7652 1.7982 2.0669 IR Inten -- 9.2696 20.0562 7.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 -0.14 0.01 0.05 3 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.11 0.01 -0.11 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.03 -0.05 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.11 -0.02 0.00 6 1 0.00 0.00 0.01 -0.01 0.01 0.00 -0.07 0.09 -0.17 7 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.09 0.01 -0.06 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.13 0.01 0.07 9 1 0.01 -0.03 0.00 0.02 -0.03 0.01 -0.14 -0.01 0.15 10 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.10 11 8 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.04 -0.08 0.13 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 13 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.07 -0.21 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 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.06 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 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 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.04 0.04 -0.06 0.02 0.04 0.11 0.10 -0.17 24 6 0.11 0.01 -0.11 0.20 0.00 -0.16 0.03 0.02 0.20 25 6 0.00 -0.02 0.00 0.03 -0.11 -0.02 0.03 0.01 0.04 26 6 -0.02 0.00 -0.01 -0.03 -0.01 -0.04 -0.04 -0.04 -0.11 27 6 -0.05 -0.02 -0.01 -0.08 0.02 -0.01 0.05 0.09 -0.04 28 1 -0.01 -0.09 0.04 -0.08 -0.02 0.03 0.14 0.29 -0.16 29 1 -0.04 -0.03 0.03 -0.03 -0.14 -0.01 0.07 0.00 -0.04 30 1 0.02 -0.01 -0.02 -0.01 -0.02 -0.04 -0.04 -0.13 -0.11 31 1 -0.04 0.00 -0.01 -0.10 0.02 0.02 -0.02 0.20 0.11 32 1 0.15 -0.05 -0.11 0.21 -0.02 -0.17 0.18 0.13 0.32 33 8 0.02 0.01 0.02 0.00 0.09 0.04 -0.06 -0.05 -0.03 34 8 0.00 0.10 0.00 0.07 0.07 0.00 0.08 0.04 -0.03 35 8 -0.02 0.00 0.06 -0.04 0.01 0.10 0.03 -0.01 -0.09 36 1 -0.01 0.03 0.00 0.02 0.13 0.00 0.04 0.01 -0.09 37 8 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 -0.04 0.02 38 1 0.01 0.03 -0.01 0.02 0.05 -0.01 0.10 0.10 0.02 39 6 -0.01 0.00 -0.03 0.02 0.00 -0.03 -0.01 -0.01 0.13 40 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.03 41 8 -0.01 0.00 0.01 0.03 -0.01 0.00 -0.03 0.01 -0.03 42 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 43 1 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.05 0.02 -0.01 44 1 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.01 0.00 45 1 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 46 6 -0.08 -0.15 -0.01 -0.17 -0.06 -0.03 -0.13 -0.09 0.02 47 6 -0.13 0.24 -0.12 0.09 -0.13 0.07 0.00 0.03 -0.05 48 6 -0.06 0.06 0.06 0.06 -0.08 -0.17 0.03 -0.01 -0.03 49 6 0.06 -0.03 0.03 -0.04 0.02 0.04 0.03 -0.01 0.05 50 6 0.06 -0.20 -0.02 -0.10 -0.02 0.07 -0.08 0.02 0.00 51 1 -0.15 -0.21 -0.24 -0.25 -0.11 -0.25 -0.17 -0.12 -0.08 52 1 -0.02 -0.07 0.22 -0.03 0.02 -0.33 0.01 -0.01 -0.05 53 1 0.10 0.07 0.05 -0.19 0.06 0.10 0.05 0.00 0.05 54 1 0.22 -0.13 -0.09 -0.10 -0.01 0.08 -0.06 0.03 -0.02 55 1 -0.18 0.21 -0.36 0.10 -0.10 0.31 -0.03 0.02 -0.09 56 8 0.03 -0.01 -0.05 -0.08 0.04 0.10 0.01 0.01 0.04 57 8 -0.01 -0.02 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 58 1 0.34 0.00 0.04 -0.15 -0.03 -0.07 0.06 -0.02 -0.02 59 8 -0.03 -0.14 0.07 0.01 0.08 -0.03 -0.01 -0.02 0.01 60 1 0.09 -0.13 0.10 0.00 0.29 -0.02 0.03 0.06 0.03 61 8 0.00 0.09 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 62 1 -0.03 0.06 -0.01 -0.13 -0.06 -0.08 -0.02 -0.05 -0.02 63 6 0.14 0.10 0.05 0.12 0.04 0.04 0.10 0.04 0.04 64 8 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 65 8 -0.06 0.01 -0.01 -0.02 -0.04 -0.01 -0.02 -0.01 -0.01 66 6 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 67 1 0.00 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 68 1 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.05 0.00 69 1 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 82 83 84 A A A Frequencies -- 847.8893 853.5018 861.4731 Red. masses -- 5.0252 3.6766 1.5548 Frc consts -- 2.1286 1.5780 0.6798 IR Inten -- 6.1870 37.5830 11.2073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 -0.08 0.04 -0.07 0.00 0.06 -0.02 2 6 -0.07 0.11 0.00 0.07 0.26 -0.02 -0.01 -0.08 0.03 3 6 0.00 0.00 0.02 0.13 -0.01 0.13 -0.03 0.00 -0.04 4 6 0.01 0.00 -0.01 -0.02 -0.04 0.02 0.01 0.01 -0.02 5 6 0.03 -0.01 -0.04 -0.08 -0.07 -0.08 0.00 -0.15 -0.03 6 1 0.03 -0.04 0.00 0.13 -0.21 0.19 -0.05 0.05 -0.04 7 1 -0.06 0.02 -0.01 -0.12 0.02 0.07 0.11 0.03 0.05 8 1 0.04 0.07 0.00 -0.07 0.54 0.04 0.01 0.92 0.18 9 1 -0.06 0.12 -0.07 0.07 0.32 -0.35 -0.01 -0.10 0.15 10 8 -0.03 -0.01 0.04 -0.08 -0.02 -0.09 0.02 0.02 0.01 11 8 -0.03 -0.03 0.05 -0.01 -0.03 0.02 0.01 0.01 0.00 12 8 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 1 0.00 -0.04 0.00 -0.10 0.09 0.02 0.02 -0.02 0.00 14 8 0.00 0.01 0.01 0.01 0.03 0.03 0.01 0.02 0.02 15 1 0.00 0.02 0.02 -0.01 0.01 0.01 -0.03 0.06 0.09 16 6 0.01 0.01 -0.01 0.06 -0.03 -0.04 0.02 -0.04 -0.03 17 8 0.01 0.00 0.02 0.02 0.00 0.06 0.00 0.00 0.02 18 8 0.01 0.01 0.00 0.03 0.03 0.02 -0.02 0.00 0.00 19 6 -0.01 -0.02 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 -0.01 21 1 -0.03 -0.03 -0.01 -0.07 -0.09 -0.02 -0.03 -0.03 -0.02 22 1 0.00 0.00 -0.01 0.00 0.03 -0.02 0.01 0.03 -0.01 23 6 0.17 -0.11 -0.12 -0.02 0.01 -0.02 0.00 0.00 0.01 24 6 0.03 0.06 -0.17 0.01 0.00 0.10 -0.01 0.00 -0.03 25 6 -0.10 0.21 -0.01 -0.01 -0.05 -0.01 0.01 0.01 0.01 26 6 0.00 0.01 0.03 -0.02 -0.01 -0.04 0.01 0.00 0.01 27 6 0.14 -0.14 -0.02 0.03 0.00 0.03 -0.02 0.01 -0.01 28 1 0.26 0.01 -0.08 -0.05 0.03 -0.04 0.01 0.00 0.02 29 1 -0.16 0.24 0.16 -0.02 -0.07 -0.09 0.02 0.02 0.03 30 1 0.03 0.03 0.02 -0.09 0.02 -0.04 0.04 -0.02 0.01 31 1 0.16 -0.15 -0.03 0.00 -0.01 0.07 -0.02 0.01 -0.02 32 1 0.06 -0.13 -0.23 0.06 0.09 0.16 -0.02 -0.03 -0.05 33 8 -0.03 -0.12 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.00 34 8 0.00 0.04 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 35 8 -0.02 -0.01 0.06 0.01 0.00 -0.03 0.00 0.00 0.01 36 1 -0.06 -0.07 0.23 0.02 0.00 -0.04 0.00 0.00 0.00 37 8 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.06 -0.02 0.02 0.08 -0.03 0.04 -0.02 0.01 -0.01 39 6 -0.06 -0.04 0.13 0.01 0.00 0.03 0.00 0.00 -0.01 40 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.08 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.11 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.02 -0.08 -0.05 -0.03 0.02 0.02 0.01 0.00 47 6 0.02 -0.05 0.07 0.00 0.01 -0.03 0.00 0.00 0.01 48 6 -0.04 -0.02 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 50 6 0.09 -0.13 0.04 -0.04 0.03 -0.01 0.01 -0.01 0.00 51 1 -0.01 -0.01 -0.17 -0.06 -0.04 0.00 0.02 0.01 0.01 52 1 -0.11 0.00 -0.13 0.01 0.00 0.00 0.00 0.00 0.01 53 1 -0.20 0.08 0.09 0.05 -0.01 0.00 -0.01 0.00 0.00 54 1 0.16 -0.11 -0.01 -0.06 0.02 -0.01 0.01 0.00 0.00 55 1 0.05 -0.03 0.20 -0.01 0.01 -0.06 0.00 0.00 0.01 56 8 -0.07 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 57 8 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 1 -0.07 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 59 8 0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 60 1 -0.01 0.10 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 61 8 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 -0.06 0.00 -0.04 -0.01 -0.02 -0.01 0.01 0.01 0.00 63 6 0.00 0.00 -0.02 0.03 0.01 0.02 -0.01 0.00 0.00 64 8 -0.02 0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 -0.08 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 69 1 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 869.9082 895.2936 910.8179 Red. masses -- 3.8297 3.3576 3.5554 Frc consts -- 1.7075 1.5857 1.7378 IR Inten -- 10.6948 34.2487 50.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.02 -0.01 0.00 2 6 -0.03 0.00 0.00 0.00 0.10 0.03 -0.01 -0.07 -0.03 3 6 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.07 -0.01 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.04 5 6 0.02 0.00 -0.01 0.03 0.01 0.00 -0.08 0.01 -0.02 6 1 0.00 0.01 -0.02 -0.04 -0.06 0.04 0.12 0.05 -0.07 7 1 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.03 -0.02 0.05 8 1 0.02 0.01 0.00 0.04 -0.12 0.05 -0.11 0.09 -0.11 9 1 -0.02 0.00 0.01 -0.01 0.12 -0.11 0.00 -0.09 0.10 10 8 0.00 0.00 0.02 -0.04 -0.02 -0.03 0.06 0.02 0.02 11 8 0.00 -0.01 0.01 0.02 -0.03 0.09 -0.03 0.03 -0.08 12 8 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.03 0.00 13 1 0.02 -0.02 -0.01 0.00 -0.08 0.01 -0.04 0.11 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 0.01 0.01 0.01 0.01 0.00 -0.03 -0.04 16 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.08 0.00 0.05 0.10 0.01 -0.11 0.08 24 6 0.08 -0.02 -0.15 0.00 0.02 -0.11 0.00 0.10 0.03 25 6 -0.05 0.05 -0.04 0.12 0.12 0.09 -0.01 -0.02 0.00 26 6 0.00 0.02 0.04 0.01 -0.08 -0.11 -0.03 -0.02 -0.06 27 6 0.01 -0.10 -0.03 -0.07 0.14 -0.06 0.16 0.06 0.13 28 1 0.09 0.07 -0.05 0.02 0.04 0.10 -0.18 -0.25 -0.01 29 1 -0.14 0.04 0.01 0.30 0.22 0.34 0.07 0.01 0.04 30 1 0.02 0.05 0.04 0.21 -0.33 -0.11 -0.16 0.06 -0.06 31 1 -0.03 -0.23 -0.03 -0.11 0.37 0.09 0.34 0.37 0.01 32 1 -0.02 -0.11 -0.25 -0.03 -0.15 -0.20 0.11 0.19 0.13 33 8 0.01 0.05 0.04 0.01 -0.12 -0.02 -0.12 -0.04 -0.08 34 8 0.03 -0.04 0.07 -0.02 -0.01 0.00 0.07 0.02 -0.01 35 8 -0.03 0.00 0.08 -0.04 -0.02 0.04 0.00 0.00 -0.02 36 1 -0.07 -0.07 0.10 -0.01 0.03 -0.04 0.01 0.02 0.01 37 8 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.00 -0.01 0.01 38 1 -0.01 -0.02 0.00 0.08 0.11 0.01 0.03 0.04 0.00 39 6 -0.01 -0.02 0.07 0.00 0.05 -0.11 -0.01 -0.01 -0.01 40 8 -0.01 0.02 -0.01 0.02 -0.04 0.01 -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 0.02 0.06 0.00 0.00 45 1 0.01 0.00 0.00 -0.03 0.02 0.01 0.02 -0.01 0.00 46 6 -0.07 -0.04 0.12 0.01 -0.01 0.02 -0.06 -0.08 0.03 47 6 -0.01 0.01 -0.04 -0.01 -0.01 0.04 -0.02 -0.03 0.07 48 6 0.06 0.01 0.12 0.01 -0.01 0.04 0.01 -0.02 0.06 49 6 0.04 0.02 -0.11 -0.01 0.01 -0.07 -0.03 0.02 -0.10 50 6 -0.16 0.18 0.02 0.00 0.00 0.05 0.02 -0.02 0.11 51 1 -0.10 0.02 0.20 -0.03 0.02 0.02 -0.18 -0.03 -0.06 52 1 0.23 0.01 0.24 0.09 0.00 0.09 0.13 0.00 0.13 53 1 0.24 -0.11 -0.22 -0.02 -0.01 -0.07 -0.09 0.01 -0.08 54 1 -0.32 0.18 0.23 0.01 0.05 0.14 0.06 0.10 0.29 55 1 -0.02 -0.01 -0.16 0.00 -0.01 0.06 0.01 -0.02 0.15 56 8 0.11 -0.01 -0.06 0.02 0.01 -0.06 0.03 0.03 -0.11 57 8 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.02 -0.02 -0.04 0.00 0.00 -0.08 -0.01 -0.02 59 8 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 60 1 -0.04 -0.19 -0.02 -0.03 -0.07 -0.02 -0.04 -0.10 -0.04 61 8 0.00 -0.10 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.01 62 1 -0.02 0.09 0.03 0.03 0.05 0.04 0.05 0.05 0.05 63 6 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 0.02 0.03 64 8 0.03 -0.03 -0.07 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 0.04 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 67 1 -0.02 0.02 0.03 0.00 0.01 0.01 -0.01 0.00 0.02 68 1 -0.04 0.14 -0.01 -0.01 0.02 0.00 -0.02 0.05 0.00 69 1 -0.01 -0.03 0.04 0.00 -0.01 0.01 -0.01 -0.02 0.02 88 89 90 A A A Frequencies -- 920.1792 934.4932 938.4435 Red. masses -- 3.6195 2.9027 4.4371 Frc consts -- 1.8057 1.4935 2.3023 IR Inten -- 62.4330 44.7344 25.7796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.02 0.08 0.02 0.01 0.05 2 6 -0.02 -0.03 -0.02 0.09 0.03 0.02 0.04 0.00 0.06 3 6 0.05 0.00 -0.01 -0.15 -0.03 0.08 0.06 0.00 0.00 4 6 -0.01 -0.02 0.03 0.00 0.10 -0.13 0.02 0.03 -0.01 5 6 -0.05 0.01 -0.02 0.17 -0.06 0.10 -0.14 0.00 0.05 6 1 0.11 0.04 -0.08 -0.44 -0.16 0.38 0.05 -0.01 0.02 7 1 0.01 -0.02 0.04 -0.12 0.12 -0.16 0.16 0.01 0.02 8 1 -0.07 0.05 -0.10 0.23 -0.04 0.37 -0.15 -0.01 0.03 9 1 -0.02 -0.04 0.05 0.07 0.06 -0.13 -0.04 -0.02 0.09 10 8 0.03 0.01 0.02 -0.07 -0.02 -0.06 0.07 -0.01 -0.12 11 8 -0.01 0.01 -0.03 -0.01 0.03 -0.05 -0.06 -0.02 0.04 12 8 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.02 0.06 0.01 0.04 -0.13 0.00 -0.04 0.07 0.02 14 8 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.02 -0.01 15 1 0.00 -0.03 -0.04 0.00 0.13 0.21 0.00 0.02 0.03 16 6 -0.01 0.02 0.00 0.04 -0.06 0.01 0.00 -0.02 0.02 17 8 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.02 0.00 -0.02 18 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.02 0.00 20 1 0.00 -0.01 0.00 0.03 0.02 0.02 0.02 0.02 0.02 21 1 0.00 -0.01 0.00 0.05 0.07 0.02 0.04 0.04 0.01 22 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 23 6 -0.01 -0.03 0.08 0.00 -0.08 0.05 0.14 -0.16 -0.14 24 6 0.00 0.04 -0.09 0.00 0.03 0.00 0.01 0.04 -0.04 25 6 0.00 0.09 0.01 -0.01 -0.02 -0.01 0.16 -0.12 0.06 26 6 0.00 -0.04 -0.06 -0.01 0.01 0.01 -0.08 0.00 -0.03 27 6 0.11 0.04 0.07 0.07 0.02 0.03 -0.14 0.10 0.00 28 1 -0.14 -0.10 0.02 -0.09 -0.16 0.01 0.19 -0.31 -0.11 29 1 0.07 0.15 0.18 -0.01 -0.02 -0.01 0.31 -0.07 0.15 30 1 -0.01 -0.07 -0.06 -0.07 0.06 0.01 -0.03 0.00 -0.04 31 1 0.22 0.25 0.01 0.16 0.15 -0.04 -0.13 0.40 0.12 32 1 -0.04 -0.02 -0.14 0.01 0.09 0.02 -0.10 0.06 -0.09 33 8 -0.08 -0.05 -0.05 -0.05 0.01 -0.03 0.00 0.05 0.04 34 8 0.05 -0.06 0.06 0.02 -0.01 0.01 -0.07 -0.03 -0.02 35 8 -0.02 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 0.02 36 1 -0.05 -0.06 0.00 0.00 0.00 0.00 0.07 0.15 -0.23 37 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 38 1 0.04 0.05 0.00 0.00 -0.02 0.00 0.06 0.02 0.00 39 6 0.00 0.01 -0.05 -0.01 -0.02 0.00 -0.04 -0.09 0.16 40 8 0.00 0.00 0.01 -0.01 0.02 0.01 -0.06 0.06 -0.01 41 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.07 0.05 -0.02 42 6 0.00 0.00 0.00 0.02 0.01 0.00 0.10 0.01 -0.01 43 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 -0.02 44 1 0.00 0.00 -0.01 0.05 0.00 -0.01 0.12 0.00 -0.02 45 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.09 -0.01 -0.01 46 6 0.00 0.09 -0.02 -0.01 0.01 0.00 0.07 0.06 -0.01 47 6 0.05 0.02 -0.14 0.01 0.00 -0.02 0.00 0.01 -0.01 48 6 0.01 0.03 -0.04 0.00 0.01 0.00 0.02 0.01 -0.01 49 6 0.05 -0.02 0.11 0.01 0.00 0.00 0.00 -0.01 -0.01 50 6 -0.11 0.07 -0.14 -0.02 0.01 -0.01 -0.04 0.00 0.00 51 1 0.15 0.03 0.11 0.00 0.01 0.02 0.11 0.04 0.02 52 1 -0.15 0.02 -0.15 -0.01 0.01 -0.01 0.04 0.00 0.02 53 1 0.22 -0.05 0.05 0.03 -0.01 -0.01 0.04 -0.01 -0.02 54 1 -0.33 -0.15 -0.32 -0.06 -0.02 -0.02 -0.08 -0.03 -0.01 55 1 0.00 0.00 -0.30 0.00 0.00 -0.04 -0.01 0.01 -0.05 56 8 -0.01 -0.05 0.17 0.00 0.00 0.02 0.00 -0.02 0.02 57 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.11 0.00 0.01 0.01 0.00 0.00 0.03 0.01 0.01 59 8 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 60 1 0.05 0.08 0.04 0.00 0.00 0.00 0.01 0.02 0.01 61 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.08 -0.06 -0.06 -0.01 0.00 0.00 0.03 0.00 0.02 63 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 64 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 65 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 69 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 91 92 93 A A A Frequencies -- 949.9809 956.3507 1012.3329 Red. masses -- 3.3398 5.0259 3.7950 Frc consts -- 1.7758 2.7083 2.2914 IR Inten -- 33.5625 42.5950 106.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 -0.02 -0.14 -0.10 -0.01 -0.08 2 6 0.00 0.00 0.01 -0.01 0.00 -0.10 0.10 0.05 0.19 3 6 0.01 0.00 0.00 -0.09 0.02 -0.06 -0.09 -0.06 -0.12 4 6 0.00 0.00 0.00 -0.04 -0.11 0.08 0.11 -0.11 0.00 5 6 -0.02 0.00 0.01 0.22 0.03 -0.12 -0.06 0.06 0.02 6 1 0.01 0.00 0.00 0.00 0.05 -0.15 -0.20 -0.15 0.02 7 1 0.02 0.00 0.00 -0.22 -0.09 0.03 0.39 -0.15 0.06 8 1 -0.02 0.00 0.00 0.22 -0.02 -0.17 -0.02 -0.24 0.19 9 1 -0.01 0.00 0.02 0.20 0.04 -0.22 0.00 0.00 0.39 10 8 0.01 0.00 -0.02 -0.15 0.01 0.21 0.02 -0.05 -0.11 11 8 -0.01 0.00 0.01 0.13 0.00 -0.07 -0.03 -0.01 0.03 12 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.09 0.03 13 1 -0.01 0.01 0.00 0.08 -0.16 -0.03 0.08 -0.22 0.04 14 8 0.00 0.00 0.00 0.01 0.06 0.04 -0.02 0.08 0.06 15 1 0.00 0.00 0.01 0.00 -0.11 -0.20 0.03 -0.10 -0.20 16 6 0.00 0.00 0.00 -0.01 0.05 -0.07 -0.01 0.04 -0.11 17 8 0.00 0.00 0.00 0.05 0.02 0.06 0.08 0.06 0.06 18 8 0.00 0.00 0.00 0.03 0.00 0.02 0.02 -0.01 0.04 19 6 0.00 0.00 0.00 -0.05 -0.07 0.01 -0.07 -0.09 0.00 20 1 0.00 0.00 0.00 -0.06 -0.06 -0.05 -0.07 -0.07 -0.04 21 1 0.00 0.01 0.00 -0.09 -0.13 -0.04 -0.10 -0.14 -0.04 22 1 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 0.01 -0.03 23 6 0.01 -0.01 -0.01 0.01 -0.13 0.01 0.01 -0.05 0.07 24 6 -0.01 0.00 0.00 0.03 0.02 -0.01 0.00 0.01 0.00 25 6 0.00 0.00 0.01 0.09 -0.10 0.04 -0.06 -0.02 -0.02 26 6 0.00 0.00 0.00 -0.06 0.05 0.02 0.03 0.00 0.05 27 6 -0.01 0.01 -0.01 -0.06 0.07 0.02 0.04 0.01 -0.09 28 1 0.02 -0.01 -0.01 -0.03 -0.29 0.00 0.00 -0.03 0.06 29 1 0.02 0.00 0.01 0.13 -0.09 0.04 -0.16 -0.06 -0.10 30 1 0.01 -0.01 0.00 -0.04 0.06 0.02 0.08 -0.05 0.05 31 1 -0.01 0.01 0.00 -0.05 0.31 0.09 0.11 0.07 -0.16 32 1 -0.03 0.00 -0.01 -0.05 0.07 -0.04 -0.01 0.11 0.02 33 8 0.00 0.00 0.00 -0.01 0.05 0.00 -0.04 0.02 -0.03 34 8 -0.02 0.00 0.02 -0.05 -0.02 -0.01 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 0.02 0.04 0.01 0.06 0.12 -0.14 -0.01 -0.04 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 0.00 39 6 0.00 -0.01 0.01 -0.01 -0.06 0.04 -0.01 -0.02 -0.02 40 8 -0.01 0.00 0.00 -0.04 0.04 0.01 -0.01 0.01 0.01 41 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.01 0.01 42 6 0.01 0.00 0.00 0.06 0.01 0.00 0.02 0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 44 1 0.00 0.00 -0.01 0.10 0.00 -0.02 0.04 -0.01 -0.01 45 1 0.01 0.00 0.00 0.05 -0.02 -0.01 0.01 -0.01 0.00 46 6 -0.11 0.08 0.19 0.03 0.05 0.02 -0.01 -0.01 -0.01 47 6 0.06 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 6 -0.13 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.00 49 6 0.00 -0.04 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.00 50 6 0.09 -0.11 -0.13 -0.02 -0.02 -0.01 0.02 0.02 0.00 51 1 -0.15 0.22 0.44 0.05 0.05 0.06 -0.02 -0.01 -0.01 52 1 -0.31 0.05 -0.12 0.01 0.01 0.01 -0.02 0.01 -0.01 53 1 0.04 -0.03 -0.04 0.02 -0.01 -0.02 0.02 0.00 0.00 54 1 0.08 -0.26 -0.43 -0.05 -0.06 -0.04 0.00 0.02 0.02 55 1 0.10 -0.09 0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 56 8 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.01 57 8 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.12 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.05 -0.14 -0.05 0.00 -0.01 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 0.01 0.08 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 63 6 0.04 0.02 0.16 -0.02 -0.01 0.00 0.01 0.00 0.00 64 8 0.05 -0.09 -0.08 0.01 -0.01 0.00 0.00 0.00 0.00 65 8 0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 0.10 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.04 0.07 0.04 0.00 0.01 0.00 0.00 0.00 0.00 68 1 -0.06 0.26 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 69 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1023.0127 1032.8998 1037.8947 Red. masses -- 3.9736 3.6819 4.1808 Frc consts -- 2.4502 2.3144 2.6535 IR Inten -- 59.6410 162.1403 20.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.00 2 6 -0.03 0.01 0.01 0.10 -0.01 0.00 -0.03 -0.01 -0.01 3 6 0.00 0.00 0.01 -0.03 -0.06 -0.03 0.01 0.05 0.01 4 6 0.01 0.01 0.00 0.01 -0.05 -0.02 -0.01 0.03 0.02 5 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 6 1 0.02 0.01 -0.01 -0.15 -0.13 0.11 0.07 0.09 -0.06 7 1 0.01 0.01 0.00 0.04 -0.05 -0.01 -0.03 0.03 0.01 8 1 -0.01 0.00 0.02 0.03 -0.07 0.09 0.00 0.04 -0.06 9 1 -0.05 0.01 0.02 0.16 -0.02 0.04 -0.04 0.01 -0.06 10 8 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.02 11 8 0.00 -0.01 0.02 -0.03 0.04 -0.12 0.03 -0.02 0.05 12 8 0.00 -0.01 0.00 -0.01 0.06 0.02 0.00 -0.04 -0.01 13 1 0.00 0.01 0.00 0.04 -0.09 0.02 -0.01 0.05 -0.02 14 8 0.00 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.02 -0.02 15 1 0.00 0.01 0.02 0.01 -0.03 -0.07 0.00 0.01 0.03 16 6 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.03 0.03 0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.01 0.01 0.01 21 1 0.00 0.00 0.00 -0.04 -0.05 -0.01 0.01 0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 0.01 0.05 0.01 0.09 -0.12 0.06 -0.01 0.08 24 6 0.13 0.05 0.02 -0.12 0.09 -0.02 -0.13 0.11 -0.05 25 6 -0.05 -0.03 0.02 0.06 0.00 -0.03 -0.05 -0.11 0.02 26 6 -0.01 0.02 0.01 -0.05 -0.03 -0.06 -0.01 0.01 0.08 27 6 0.02 -0.04 -0.05 -0.05 -0.06 0.20 -0.06 -0.01 -0.10 28 1 0.05 0.11 0.06 0.09 0.01 -0.07 0.23 0.05 0.15 29 1 -0.19 -0.09 -0.11 0.35 0.13 0.22 0.01 -0.09 0.03 30 1 0.02 0.00 0.01 -0.33 0.30 -0.06 0.05 -0.02 0.08 31 1 0.03 -0.07 -0.07 -0.13 -0.33 0.20 -0.07 -0.02 -0.09 32 1 0.31 0.14 0.15 0.03 -0.07 0.01 -0.05 0.24 0.04 33 8 -0.01 -0.03 -0.02 0.08 -0.10 0.06 0.00 -0.04 -0.01 34 8 -0.02 0.10 -0.08 0.08 0.04 -0.02 0.07 0.02 0.01 35 8 0.02 0.01 -0.03 -0.02 -0.01 0.04 0.03 0.03 -0.05 36 1 0.04 0.05 0.04 -0.01 0.00 -0.09 0.00 -0.04 -0.02 37 8 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.04 -0.02 38 1 0.00 -0.01 0.00 0.02 0.12 -0.02 -0.06 -0.11 -0.01 39 6 0.00 0.03 -0.03 0.01 0.08 0.05 -0.01 -0.01 -0.04 40 8 0.02 -0.01 0.00 0.06 -0.03 -0.02 -0.02 0.00 0.01 41 8 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.00 0.01 0.01 42 6 -0.02 0.00 0.00 -0.07 -0.01 0.00 0.02 0.00 0.00 43 1 0.00 0.00 0.01 0.02 0.03 0.00 0.01 0.00 0.00 44 1 -0.03 0.00 0.00 -0.13 0.01 0.03 0.01 0.00 0.00 45 1 -0.02 0.00 0.00 -0.05 0.03 0.01 0.01 0.00 0.00 46 6 0.08 0.22 0.03 -0.03 0.05 -0.01 -0.08 0.03 -0.05 47 6 -0.03 -0.02 0.00 0.01 -0.03 -0.03 0.14 -0.10 -0.14 48 6 0.07 0.04 0.00 -0.01 0.03 0.01 -0.04 0.14 0.06 49 6 -0.04 -0.05 -0.08 0.02 0.00 -0.02 0.08 0.06 -0.08 50 6 -0.20 -0.20 0.12 -0.03 -0.04 0.06 0.06 -0.01 0.12 51 1 0.06 0.18 -0.04 -0.05 0.04 -0.05 -0.18 0.06 -0.17 52 1 0.32 0.07 0.15 0.01 0.05 0.00 -0.14 0.21 -0.08 53 1 -0.15 0.04 -0.02 0.02 0.02 -0.01 0.17 0.05 -0.11 54 1 -0.36 -0.38 -0.04 -0.01 -0.04 0.01 0.10 0.08 0.23 55 1 0.00 -0.03 -0.18 0.01 -0.03 -0.10 0.04 -0.12 -0.25 56 8 0.05 -0.09 0.02 0.00 -0.02 0.02 -0.11 0.04 0.08 57 8 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.01 58 1 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.03 -0.02 -0.06 59 8 -0.01 -0.04 0.00 0.00 -0.02 0.00 -0.02 -0.08 0.02 60 1 0.00 -0.04 0.01 -0.01 -0.07 0.00 -0.06 -0.31 -0.01 61 8 0.01 0.05 0.02 0.00 -0.01 0.00 -0.03 -0.09 -0.01 62 1 -0.05 0.06 -0.02 0.05 0.09 0.05 0.09 0.23 0.13 63 6 -0.09 -0.05 0.00 0.00 -0.01 0.00 0.03 -0.01 -0.01 64 8 0.03 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 65 8 0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 66 6 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 67 1 -0.01 0.04 -0.02 0.00 0.01 -0.01 0.01 0.00 -0.02 68 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 69 1 0.00 0.03 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 97 98 99 A A A Frequencies -- 1050.7376 1053.8247 1074.1960 Red. masses -- 5.8080 5.3312 4.9020 Frc consts -- 3.7780 3.4883 3.3327 IR Inten -- 652.4322 8.4807 93.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.01 -0.06 0.00 -0.01 0.01 0.01 -0.01 2 6 -0.09 -0.01 -0.06 -0.06 0.00 -0.06 0.04 0.03 0.06 3 6 -0.05 0.07 0.08 -0.05 0.00 0.07 0.01 -0.04 -0.06 4 6 0.01 0.17 0.10 0.02 0.14 0.07 -0.02 0.08 0.09 5 6 -0.02 -0.02 0.06 -0.03 -0.01 0.06 0.02 0.00 -0.03 6 1 0.04 0.10 -0.02 0.01 -0.01 0.02 0.14 -0.11 -0.16 7 1 -0.03 0.18 0.11 -0.05 0.17 0.09 -0.01 0.10 0.13 8 1 0.02 -0.06 0.28 0.02 -0.08 0.31 -0.02 0.05 -0.21 9 1 0.02 0.01 -0.10 0.04 0.01 -0.06 0.03 0.02 0.09 10 8 0.14 0.02 0.01 0.14 0.01 0.00 -0.07 -0.02 -0.01 11 8 0.04 -0.01 0.00 0.01 0.00 -0.05 0.00 -0.01 0.00 12 8 0.02 -0.07 -0.03 0.01 -0.02 -0.02 0.00 0.04 0.02 13 1 -0.01 0.03 -0.03 -0.01 -0.02 0.01 0.06 -0.11 0.00 14 8 0.00 -0.12 -0.09 0.00 -0.10 -0.08 0.00 -0.06 -0.04 15 1 -0.04 0.06 0.19 -0.04 0.06 0.17 0.00 0.01 0.06 16 6 -0.05 0.05 -0.14 -0.05 0.05 -0.14 0.01 -0.01 0.02 17 8 0.12 0.11 0.05 0.12 0.11 0.04 -0.01 -0.01 0.00 18 8 -0.01 -0.03 0.04 -0.01 -0.03 0.04 0.00 0.01 0.00 19 6 -0.10 -0.12 0.00 -0.10 -0.12 0.00 0.01 0.01 0.00 20 1 -0.10 -0.10 -0.05 -0.10 -0.10 -0.05 0.02 0.02 0.01 21 1 -0.09 -0.15 -0.05 -0.09 -0.14 -0.04 0.01 0.02 0.01 22 1 -0.03 -0.02 -0.04 -0.03 -0.02 -0.04 0.00 0.00 0.00 23 6 0.05 0.00 0.06 -0.08 0.00 -0.08 -0.06 0.01 -0.03 24 6 -0.15 0.12 -0.08 0.13 -0.14 0.07 -0.11 -0.04 0.01 25 6 -0.02 -0.10 0.02 0.04 0.10 -0.01 0.00 0.04 -0.07 26 6 -0.05 0.01 0.07 0.05 0.01 -0.07 0.08 -0.03 0.01 27 6 -0.05 -0.03 -0.05 0.04 0.05 0.08 0.00 0.07 0.02 28 1 0.23 0.06 0.14 -0.28 -0.06 -0.16 -0.12 -0.04 -0.05 29 1 0.08 -0.04 0.13 -0.06 0.05 -0.12 0.05 0.05 -0.07 30 1 -0.05 0.05 0.07 0.07 -0.05 -0.06 0.08 -0.09 0.02 31 1 -0.04 -0.05 -0.08 0.07 0.10 0.06 -0.01 0.06 0.02 32 1 -0.09 0.21 -0.02 0.06 -0.27 -0.01 -0.08 -0.14 -0.02 33 8 0.01 -0.06 0.00 0.01 0.06 0.02 0.04 0.02 0.02 34 8 0.12 -0.01 0.03 -0.11 0.01 -0.03 0.07 0.01 0.00 35 8 0.03 0.02 -0.03 -0.03 -0.02 0.03 -0.02 -0.01 0.03 36 1 0.03 0.02 -0.07 -0.03 -0.02 0.06 -0.05 -0.09 0.05 37 8 0.03 0.04 -0.02 -0.04 -0.05 0.02 -0.01 -0.01 0.00 38 1 -0.03 -0.11 0.00 0.07 0.11 0.02 -0.01 0.00 0.00 39 6 -0.01 0.00 -0.03 0.00 -0.03 0.03 0.01 -0.09 -0.01 40 8 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.12 0.01 0.01 41 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.03 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.00 0.11 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.02 -0.01 44 1 0.00 0.00 -0.01 0.03 0.00 0.00 0.08 0.00 -0.02 45 1 0.01 0.01 0.00 0.00 -0.02 0.00 0.06 -0.02 0.00 46 6 -0.04 -0.02 0.00 0.03 0.02 0.00 -0.12 0.09 -0.12 47 6 -0.12 0.07 0.08 0.10 -0.07 -0.07 -0.15 -0.06 0.13 48 6 -0.02 -0.13 -0.04 0.01 0.13 0.04 0.05 0.16 -0.08 49 6 -0.02 -0.03 0.07 0.02 0.02 -0.06 0.02 0.08 0.05 50 6 -0.05 0.03 -0.06 0.06 -0.02 0.06 0.06 0.03 0.00 51 1 0.06 -0.06 0.09 -0.06 0.05 -0.09 -0.10 0.04 -0.18 52 1 -0.01 -0.18 0.01 0.01 0.18 -0.02 0.19 0.13 0.05 53 1 -0.01 -0.01 0.07 0.00 0.01 -0.06 -0.35 0.12 0.18 54 1 -0.09 -0.04 -0.16 0.11 0.05 0.15 0.07 -0.01 -0.12 55 1 -0.01 0.08 0.11 0.00 -0.08 -0.10 -0.07 -0.09 -0.22 56 8 0.10 -0.05 -0.03 -0.09 0.05 0.03 0.12 -0.10 -0.01 57 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.07 0.04 0.00 58 1 0.04 0.01 0.04 -0.05 -0.01 -0.04 -0.17 -0.02 -0.09 59 8 0.02 0.07 -0.01 -0.02 -0.07 0.01 -0.03 -0.11 0.00 60 1 0.04 0.21 0.00 -0.04 -0.20 0.00 0.02 0.14 0.04 61 8 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 62 1 0.02 -0.08 -0.02 0.00 0.07 0.03 -0.02 -0.04 0.00 63 6 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.08 64 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 -0.08 0.01 65 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.01 67 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.01 68 1 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 69 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.06 -0.01 100 101 102 A A A Frequencies -- 1074.4296 1080.9171 1088.9299 Red. masses -- 3.6680 6.5777 2.8552 Frc consts -- 2.4948 4.5280 1.9947 IR Inten -- 135.1478 40.3618 44.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 2 6 0.09 0.06 0.12 0.04 -0.03 0.01 -0.03 0.03 -0.01 3 6 0.02 -0.09 -0.11 -0.01 0.07 0.00 0.01 -0.07 0.00 4 6 -0.04 0.19 0.19 -0.01 0.01 0.02 0.00 0.00 -0.01 5 6 0.04 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.00 0.01 6 1 0.29 -0.25 -0.33 -0.04 0.11 0.02 0.06 -0.09 -0.04 7 1 -0.02 0.24 0.28 0.12 -0.02 0.03 -0.14 0.04 -0.02 8 1 -0.04 0.09 -0.41 -0.01 0.03 -0.09 0.01 -0.02 0.09 9 1 0.05 0.03 0.20 0.00 -0.02 -0.02 -0.02 0.02 0.02 10 8 -0.13 -0.04 -0.03 -0.02 0.00 0.01 0.03 0.00 0.00 11 8 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 12 8 0.00 0.08 0.03 0.01 -0.05 -0.01 0.00 0.04 0.01 13 1 0.13 -0.23 0.00 -0.02 0.04 -0.02 0.02 -0.03 0.02 14 8 -0.01 -0.14 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.03 0.15 0.01 -0.03 -0.03 -0.01 0.03 0.04 16 6 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 21 1 0.01 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.02 -0.01 0.01 0.08 -0.12 0.00 0.06 0.06 0.08 24 6 0.04 0.02 0.00 0.08 0.00 -0.01 0.02 0.02 0.00 25 6 0.00 -0.01 0.01 -0.02 -0.03 0.07 0.09 -0.01 0.03 26 6 -0.01 0.01 -0.01 -0.07 -0.03 0.03 -0.10 0.08 -0.03 27 6 0.01 -0.03 0.01 0.00 -0.04 -0.03 0.00 -0.10 -0.03 28 1 0.03 -0.01 0.01 0.09 -0.34 0.00 0.15 0.35 0.12 29 1 -0.01 -0.01 0.01 -0.03 -0.04 0.05 0.11 0.01 0.11 30 1 -0.06 0.08 -0.01 0.02 -0.09 0.02 -0.26 0.29 -0.03 31 1 0.00 -0.06 0.02 0.06 0.16 -0.04 -0.04 -0.21 -0.01 32 1 0.04 0.05 0.01 -0.07 0.10 -0.05 -0.07 0.09 -0.02 33 8 -0.01 -0.01 -0.01 -0.05 0.03 -0.03 -0.04 -0.02 -0.04 34 8 -0.02 0.00 0.00 -0.09 -0.06 0.03 -0.02 -0.04 0.01 35 8 0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.01 36 1 0.01 0.02 -0.01 0.03 0.03 0.01 0.06 0.13 -0.12 37 8 0.00 0.00 0.00 0.04 0.05 -0.02 0.00 -0.02 0.02 38 1 0.02 0.04 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 39 6 0.00 0.04 0.01 -0.02 0.20 0.09 0.00 -0.04 -0.06 40 8 0.05 0.00 -0.01 0.32 -0.01 -0.04 -0.06 0.00 0.01 41 8 -0.01 -0.01 0.00 -0.11 -0.06 -0.01 0.02 0.01 0.01 42 6 -0.04 0.00 0.01 -0.27 0.01 0.03 0.05 0.00 -0.01 43 1 -0.02 0.01 0.00 -0.13 0.04 0.04 0.03 -0.01 -0.01 44 1 -0.03 0.00 0.01 -0.14 -0.01 0.05 0.04 0.00 -0.02 45 1 -0.02 0.01 0.00 -0.18 0.04 0.00 0.04 -0.01 0.00 46 6 0.04 -0.03 0.04 -0.03 -0.01 -0.06 0.02 -0.06 0.02 47 6 0.05 0.02 -0.05 -0.05 -0.04 0.10 0.05 -0.03 0.03 48 6 -0.02 -0.06 0.03 0.09 0.18 -0.05 0.11 0.13 -0.01 49 6 -0.01 -0.03 -0.02 -0.02 0.07 0.05 -0.12 -0.07 0.02 50 6 -0.02 -0.01 0.00 0.09 0.07 -0.08 0.03 0.04 -0.06 51 1 0.04 -0.01 0.07 0.00 -0.01 0.00 0.03 -0.01 0.14 52 1 -0.06 -0.05 -0.01 0.16 0.15 0.02 0.31 0.19 0.08 53 1 0.12 -0.04 -0.06 -0.29 0.02 0.11 -0.31 -0.12 0.05 54 1 -0.03 0.00 0.03 0.08 0.08 -0.05 0.06 0.08 -0.03 55 1 0.03 0.03 0.08 -0.07 -0.07 -0.06 -0.04 -0.04 0.03 56 8 -0.04 0.03 0.00 0.04 -0.01 -0.02 -0.03 0.04 -0.02 57 8 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.01 58 1 0.06 0.01 0.03 -0.15 -0.03 -0.08 -0.11 -0.03 -0.05 59 8 0.01 0.04 0.00 -0.03 -0.12 0.00 -0.02 -0.08 0.00 60 1 -0.01 -0.04 -0.02 0.01 0.10 0.04 -0.01 -0.05 0.02 61 8 0.01 0.02 0.00 -0.02 -0.04 0.00 0.01 0.06 0.00 62 1 0.00 0.01 0.00 -0.04 -0.15 -0.04 -0.03 -0.19 -0.08 63 6 0.00 0.00 -0.03 0.00 0.02 0.05 0.01 0.01 0.01 64 8 -0.01 0.03 -0.01 0.01 -0.06 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 66 6 0.01 -0.03 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 67 1 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 0.01 68 1 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.02 0.00 69 1 0.00 -0.02 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 103 104 105 A A A Frequencies -- 1093.2495 1095.7860 1098.3276 Red. masses -- 2.8936 3.1061 5.8953 Frc consts -- 2.0377 2.1975 4.1900 IR Inten -- 41.3405 77.7265 8.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.08 0.07 0.02 -0.03 0.04 0.00 0.00 0.01 3 6 -0.06 0.20 0.02 -0.03 0.08 0.01 -0.01 0.02 0.00 4 6 0.02 0.02 0.05 0.02 0.01 0.02 0.01 0.00 0.00 5 6 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 6 1 -0.23 0.27 0.16 -0.10 0.12 0.07 -0.02 0.02 0.02 7 1 0.55 -0.12 0.11 0.28 -0.05 0.06 0.06 -0.01 0.01 8 1 -0.05 0.06 -0.31 -0.03 0.02 -0.13 -0.01 0.00 -0.02 9 1 0.03 -0.07 -0.01 -0.05 -0.03 0.03 -0.01 0.00 0.01 10 8 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 0.02 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 12 8 0.01 -0.13 -0.04 0.01 -0.06 -0.02 0.00 -0.01 0.00 13 1 -0.05 0.07 -0.05 -0.02 0.03 -0.02 -0.01 0.00 0.00 14 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.02 -0.09 -0.12 0.01 -0.04 -0.05 0.00 -0.01 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 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 -0.02 0.02 -0.02 0.04 0.01 0.06 0.00 0.00 0.01 24 6 -0.04 0.00 0.01 0.04 -0.03 0.07 0.03 0.00 0.02 25 6 0.00 0.03 -0.06 0.17 0.05 -0.07 0.04 0.01 -0.01 26 6 0.01 -0.06 0.01 -0.11 0.09 -0.03 -0.02 0.02 -0.01 27 6 0.01 0.02 0.01 0.05 -0.10 -0.07 0.01 -0.02 -0.01 28 1 -0.06 -0.02 -0.04 0.06 0.27 0.07 0.01 0.06 0.01 29 1 0.08 0.05 -0.04 0.19 0.05 -0.06 0.03 0.00 -0.03 30 1 -0.07 -0.08 0.02 -0.40 0.29 -0.02 -0.08 0.07 -0.01 31 1 0.03 0.01 -0.01 0.05 -0.11 -0.08 0.01 -0.03 -0.02 32 1 0.00 -0.06 0.01 -0.03 -0.03 0.03 0.05 0.01 0.03 33 8 0.01 0.00 0.01 -0.04 0.02 -0.05 -0.01 0.00 -0.01 34 8 0.05 0.01 0.00 -0.04 0.00 -0.02 -0.02 0.02 -0.01 35 8 -0.01 -0.02 0.03 -0.05 -0.04 0.08 -0.01 -0.01 0.02 36 1 -0.01 -0.01 0.05 0.00 0.05 -0.16 -0.01 -0.01 -0.03 37 8 0.01 0.03 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.00 38 1 -0.06 -0.10 0.00 -0.04 -0.09 0.03 0.00 -0.01 0.01 39 6 0.01 -0.01 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.01 40 8 -0.04 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 41 8 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 44 1 -0.01 0.00 0.00 0.05 -0.01 -0.01 -0.02 0.00 -0.02 45 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 -0.01 46 6 0.01 -0.02 0.03 0.01 0.03 -0.05 -0.06 0.04 0.17 47 6 0.05 -0.01 -0.02 -0.04 0.01 0.01 -0.09 -0.06 0.12 48 6 0.06 0.03 0.02 -0.07 -0.04 -0.01 -0.03 0.12 -0.06 49 6 -0.10 -0.10 0.00 0.11 0.08 -0.01 0.11 0.10 0.00 50 6 -0.02 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.06 -0.04 51 1 -0.01 0.01 0.09 0.01 -0.03 -0.17 -0.06 0.15 0.42 52 1 0.25 0.10 0.09 -0.28 -0.11 -0.09 -0.20 0.07 -0.13 53 1 -0.20 -0.11 0.02 0.26 0.10 -0.05 0.04 0.11 0.03 54 1 0.03 0.01 -0.04 -0.01 0.00 0.08 -0.16 -0.22 -0.21 55 1 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.08 -0.07 0.10 56 8 -0.03 0.03 0.00 0.02 -0.02 0.01 0.07 -0.02 -0.07 57 8 -0.02 -0.01 0.00 0.01 0.01 0.00 0.05 0.03 0.01 58 1 -0.02 -0.01 -0.01 0.05 0.02 0.02 -0.19 -0.02 -0.06 59 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 -0.01 60 1 -0.01 -0.12 -0.01 0.01 0.11 0.00 0.01 0.15 0.02 61 8 0.02 0.08 0.00 -0.02 -0.07 0.01 -0.03 -0.08 0.00 62 1 -0.03 -0.08 -0.06 0.04 0.10 0.07 0.02 0.08 0.06 63 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.08 -0.04 -0.13 64 8 -0.01 0.03 -0.01 0.02 -0.07 0.02 -0.08 0.33 -0.10 65 8 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 -0.08 0.08 66 6 0.01 -0.03 0.00 -0.02 0.06 -0.01 0.08 -0.28 0.03 67 1 0.01 -0.02 0.01 -0.02 0.04 -0.01 0.08 -0.17 0.06 68 1 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.03 69 1 0.00 -0.02 0.00 0.00 0.05 0.00 0.02 -0.21 0.01 106 107 108 A A A Frequencies -- 1103.6500 1112.4244 1117.1559 Red. masses -- 4.6185 4.6666 4.1859 Frc consts -- 3.3144 3.4024 3.0780 IR Inten -- 160.9875 20.7746 85.9700 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.02 0.00 -0.01 0.11 0.00 0.12 2 6 0.06 -0.04 0.00 0.04 -0.03 0.00 0.10 -0.02 0.01 3 6 -0.01 0.05 0.00 -0.03 0.03 0.01 0.13 0.00 -0.10 4 6 0.00 0.01 0.02 0.03 0.01 0.02 -0.18 -0.05 -0.09 5 6 0.01 0.01 0.00 -0.01 0.01 -0.01 0.09 -0.03 0.07 6 1 -0.11 0.04 0.10 -0.14 -0.02 0.14 0.19 0.18 -0.19 7 1 0.19 -0.04 0.04 0.28 -0.04 0.07 -0.51 -0.01 -0.18 8 1 -0.02 0.03 -0.14 -0.04 0.03 -0.17 0.07 0.05 -0.04 9 1 0.08 -0.03 -0.05 0.07 -0.01 -0.06 -0.07 -0.06 0.14 10 8 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.01 -0.01 11 8 -0.04 0.03 -0.03 -0.03 0.03 -0.04 -0.07 0.01 0.06 12 8 0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 13 1 -0.01 0.00 -0.01 0.00 -0.04 -0.01 -0.07 0.24 0.01 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.04 0.06 0.03 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 17 8 0.02 0.02 0.00 0.00 0.00 0.00 0.13 0.19 -0.03 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 0.02 19 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.11 -0.12 -0.07 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.08 21 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.13 0.15 0.08 22 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.16 -0.25 -0.01 23 6 0.04 0.09 0.00 0.06 0.08 0.02 0.03 0.03 0.02 24 6 0.08 0.03 -0.04 0.14 -0.04 -0.05 0.02 -0.03 0.03 25 6 -0.12 -0.04 0.12 -0.09 -0.03 0.22 0.01 0.03 -0.02 26 6 0.00 -0.07 -0.03 -0.05 -0.02 -0.07 -0.05 -0.08 0.03 27 6 -0.04 -0.01 0.11 -0.01 -0.07 0.10 0.01 -0.02 -0.02 28 1 0.03 0.18 0.00 0.02 0.25 0.00 0.00 0.13 0.00 29 1 -0.02 0.00 0.19 -0.14 -0.02 0.29 0.10 0.04 -0.04 30 1 0.12 -0.04 -0.04 0.14 0.05 -0.09 -0.08 -0.17 0.03 31 1 -0.10 -0.14 0.15 -0.07 -0.15 0.15 -0.01 0.04 0.04 32 1 0.17 0.11 0.05 0.04 0.06 -0.05 0.02 -0.03 0.03 33 8 -0.01 -0.05 0.01 -0.04 -0.01 -0.01 -0.02 0.02 -0.02 34 8 -0.04 0.00 0.01 -0.12 -0.06 0.02 -0.01 0.00 -0.01 35 8 0.05 0.04 -0.09 0.06 0.05 -0.11 0.00 -0.01 0.01 36 1 0.00 -0.06 0.07 0.07 0.08 0.00 -0.01 -0.02 0.05 37 8 0.02 0.03 -0.01 0.01 0.00 0.01 0.04 0.07 -0.03 38 1 0.05 0.11 -0.02 0.11 0.15 0.00 -0.08 -0.12 -0.02 39 6 0.01 -0.04 -0.03 0.00 -0.03 -0.03 0.00 -0.01 -0.02 40 8 -0.10 -0.01 0.01 -0.06 -0.01 0.01 -0.03 0.00 0.00 41 8 0.03 0.02 0.00 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 0.02 0.00 0.00 43 1 0.09 0.00 -0.02 0.08 0.00 -0.01 0.03 0.00 0.00 44 1 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.05 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 46 6 0.13 -0.09 0.04 -0.12 0.10 -0.08 -0.02 0.02 0.00 47 6 0.07 0.06 0.07 -0.12 -0.06 -0.04 -0.01 0.00 -0.01 48 6 0.07 0.06 -0.02 -0.08 -0.06 0.01 -0.01 -0.02 0.01 49 6 0.03 0.24 0.03 0.05 -0.10 -0.02 0.00 -0.01 -0.01 50 6 -0.04 -0.09 -0.11 0.10 0.13 0.06 0.01 0.00 0.01 51 1 0.18 -0.08 0.14 -0.14 0.06 -0.19 -0.03 0.02 -0.03 52 1 -0.24 -0.06 -0.12 0.04 -0.03 0.06 0.01 -0.01 0.02 53 1 0.12 0.22 0.00 0.01 -0.12 -0.02 -0.01 0.00 0.00 54 1 -0.19 -0.13 0.00 0.12 0.14 0.07 0.01 -0.01 0.00 55 1 0.01 0.08 0.26 -0.04 -0.07 -0.27 0.01 0.00 -0.03 56 8 -0.03 0.04 -0.04 0.05 -0.06 0.04 0.01 -0.01 0.01 57 8 -0.07 -0.05 -0.03 0.08 0.05 0.03 0.01 0.00 0.00 58 1 0.03 -0.02 0.01 -0.02 0.03 0.00 0.01 0.00 0.00 59 8 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.01 0.00 60 1 0.02 0.24 0.04 -0.01 -0.11 -0.02 0.00 -0.02 -0.01 61 8 -0.04 -0.14 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 62 1 -0.02 0.02 0.05 -0.01 -0.05 -0.04 -0.01 0.00 -0.01 63 6 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 64 8 0.02 -0.07 0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 65 8 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 66 6 -0.01 0.06 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 67 1 -0.02 0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 68 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 69 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 109 110 111 A A A Frequencies -- 1124.6637 1130.2667 1144.6996 Red. masses -- 3.5027 3.4670 2.9925 Frc consts -- 2.6104 2.6095 2.3103 IR Inten -- 82.4693 59.1569 51.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.00 0.00 0.00 -0.08 -0.01 -0.04 2 6 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.02 0.02 3 6 0.02 0.02 0.01 0.00 0.00 0.01 0.01 0.07 -0.04 4 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 0.01 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.03 6 1 -0.06 0.01 0.09 -0.01 -0.02 0.02 0.12 0.18 -0.17 7 1 0.11 -0.04 -0.02 0.02 0.00 0.01 -0.30 0.02 -0.05 8 1 -0.04 0.06 -0.22 -0.01 0.00 -0.01 0.11 -0.08 0.35 9 1 0.00 0.00 -0.13 0.01 0.00 -0.04 0.16 -0.04 0.12 10 8 -0.04 0.01 0.01 0.00 0.00 0.00 0.04 -0.01 -0.01 11 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.03 0.02 -0.03 12 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 13 1 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.04 0.08 0.00 14 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 16 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.04 -0.06 17 8 0.05 0.08 -0.01 0.00 0.00 0.00 -0.05 -0.08 0.01 18 8 -0.03 -0.02 0.01 0.00 0.00 0.00 0.03 0.02 0.00 19 6 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.04 0.05 0.06 20 1 0.00 0.01 0.05 0.00 0.00 0.00 -0.05 -0.06 -0.11 21 1 0.07 0.09 0.05 0.00 0.00 0.00 -0.12 -0.19 -0.10 22 1 -0.09 -0.13 0.00 0.00 0.00 0.00 0.16 0.23 -0.01 23 6 0.07 -0.03 0.02 0.03 0.00 0.02 0.18 0.03 0.07 24 6 0.00 0.11 -0.01 0.00 -0.01 0.01 0.04 0.00 0.05 25 6 0.00 -0.03 -0.05 0.03 0.00 -0.01 -0.01 0.05 -0.10 26 6 0.23 0.17 -0.11 0.01 0.02 -0.01 0.09 -0.08 0.01 27 6 -0.08 0.02 0.01 -0.02 -0.01 0.00 -0.13 -0.01 0.09 28 1 0.21 -0.16 0.08 0.05 0.01 0.02 0.21 0.06 0.07 29 1 -0.37 -0.14 -0.17 0.05 0.00 -0.04 -0.05 -0.02 -0.29 30 1 0.28 0.31 -0.11 -0.01 0.07 -0.01 0.13 -0.16 0.01 31 1 -0.13 -0.18 0.01 -0.03 -0.03 0.01 -0.19 -0.07 0.16 32 1 -0.06 0.22 0.00 -0.04 0.01 0.00 0.01 0.15 0.08 33 8 -0.01 -0.04 -0.01 -0.01 0.01 -0.01 -0.08 0.02 -0.07 34 8 0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 35 8 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.03 -0.02 0.04 36 1 -0.01 0.02 -0.07 0.00 0.02 0.04 -0.05 -0.06 0.10 37 8 -0.11 -0.16 0.09 -0.01 -0.02 0.01 -0.01 0.02 -0.01 38 1 0.12 0.26 0.05 0.02 0.04 0.01 0.00 0.04 -0.01 39 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 41 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 42 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 43 1 0.01 0.02 -0.01 -0.02 0.00 0.00 0.08 0.03 -0.02 44 1 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.07 0.01 0.02 45 1 0.01 0.02 0.00 0.02 0.00 -0.01 0.02 0.04 0.01 46 6 0.00 -0.01 -0.01 -0.12 0.12 -0.03 0.00 0.01 -0.01 47 6 -0.01 0.00 0.02 0.09 0.08 -0.08 0.00 0.00 0.01 48 6 -0.01 0.02 -0.01 0.12 -0.14 0.08 -0.02 0.00 0.00 49 6 0.01 -0.02 0.01 -0.15 0.19 -0.02 0.02 -0.02 0.00 50 6 0.00 0.02 -0.01 0.12 -0.04 -0.05 0.01 0.01 0.01 51 1 0.01 -0.01 0.01 -0.14 0.16 0.02 -0.01 0.00 -0.03 52 1 -0.03 0.01 -0.02 0.29 -0.19 0.25 -0.03 0.00 -0.01 53 1 0.05 -0.05 -0.02 -0.42 0.35 0.14 0.03 -0.04 -0.02 54 1 -0.01 0.03 0.02 0.07 -0.12 -0.17 -0.02 0.00 0.03 55 1 -0.01 0.00 0.02 0.19 0.08 -0.15 0.01 0.00 0.00 56 8 0.01 0.00 0.00 0.03 -0.07 0.05 0.01 -0.01 0.00 57 8 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.00 0.00 0.00 58 1 -0.02 0.00 -0.01 0.24 0.00 0.06 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 -0.01 0.06 0.01 0.00 0.00 0.00 60 1 0.01 0.05 0.01 -0.03 -0.19 -0.02 0.01 0.02 0.00 61 8 0.00 0.01 0.00 0.00 -0.08 0.02 0.00 0.01 0.00 62 1 0.00 -0.03 -0.01 0.02 -0.02 0.04 -0.03 -0.02 -0.02 63 6 0.00 0.00 0.01 0.04 -0.01 0.01 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 -0.02 0.06 -0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 68 1 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 112 113 114 A A A Frequencies -- 1146.6463 1147.9931 1165.5803 Red. masses -- 2.6406 4.0692 1.2975 Frc consts -- 2.0456 3.1597 1.0386 IR Inten -- 90.6172 106.3901 7.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 -0.02 2 6 0.02 0.01 0.12 0.01 0.00 0.04 -0.01 0.00 0.02 3 6 0.03 0.12 -0.06 0.01 0.04 -0.02 -0.01 0.02 0.00 4 6 -0.11 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 5 6 0.06 -0.01 0.04 0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.15 0.39 -0.23 0.05 0.14 -0.08 0.03 0.05 -0.04 7 1 -0.27 -0.02 -0.09 -0.09 -0.01 -0.03 -0.03 -0.01 -0.01 8 1 0.11 -0.07 0.29 0.04 -0.02 0.10 0.02 -0.02 0.09 9 1 -0.03 -0.05 0.38 -0.01 -0.02 0.15 0.01 0.00 0.05 10 8 0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.01 0.00 -0.01 11 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 12 8 0.00 -0.07 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 13 1 -0.11 0.18 0.01 -0.04 0.06 0.01 -0.01 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 0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 16 6 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 17 8 -0.02 -0.04 0.00 -0.01 -0.01 0.00 -0.04 0.03 0.03 18 8 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.03 0.03 0.00 0.01 0.01 0.09 -0.07 -0.07 20 1 -0.03 -0.06 -0.05 -0.01 -0.02 -0.02 0.34 0.65 0.13 21 1 -0.04 -0.07 -0.05 -0.01 -0.03 -0.02 -0.31 -0.07 0.17 22 1 0.09 0.11 0.00 0.03 0.04 0.00 -0.45 -0.25 0.00 23 6 -0.10 -0.01 -0.05 -0.05 0.00 -0.02 0.01 0.00 0.00 24 6 0.00 0.05 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 25 6 -0.01 -0.04 0.07 -0.01 -0.02 0.06 0.00 0.00 0.00 26 6 0.00 0.09 -0.06 -0.01 0.04 -0.03 0.00 -0.01 0.00 27 6 0.08 0.01 -0.03 0.04 0.00 -0.01 0.00 0.01 0.01 28 1 -0.11 -0.07 -0.05 -0.07 -0.02 -0.03 0.00 -0.02 0.00 29 1 -0.05 -0.01 0.19 -0.04 0.00 0.13 0.01 0.00 -0.01 30 1 -0.08 0.24 -0.06 -0.01 0.09 -0.03 -0.01 -0.01 0.00 31 1 0.10 -0.08 -0.10 0.05 -0.02 -0.04 -0.01 -0.02 0.00 32 1 0.02 -0.03 -0.05 -0.02 -0.05 -0.04 0.00 0.01 0.00 33 8 0.05 -0.04 0.05 0.02 -0.01 0.02 0.00 0.00 0.00 34 8 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 35 8 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 36 1 0.03 0.05 -0.08 0.02 0.03 -0.06 0.00 0.00 0.01 37 8 -0.03 -0.05 0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 38 1 0.04 0.01 0.04 0.02 0.01 0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 44 1 0.02 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 46 6 0.01 -0.02 0.00 -0.08 0.09 -0.04 0.00 0.00 0.00 47 6 -0.05 -0.04 -0.04 0.21 0.16 0.16 0.00 0.00 0.00 48 6 0.03 -0.03 0.02 -0.09 0.09 -0.05 0.00 0.00 0.00 49 6 -0.02 0.05 0.01 0.06 -0.11 -0.03 0.00 0.00 0.00 50 6 0.01 -0.01 -0.03 0.03 0.06 0.07 0.00 0.00 0.00 51 1 0.05 -0.02 0.05 -0.18 0.10 -0.16 0.00 0.00 0.00 52 1 0.05 -0.03 0.03 -0.17 0.08 -0.09 0.00 0.00 0.00 53 1 -0.01 0.06 0.01 -0.01 -0.15 -0.04 0.00 0.00 0.00 54 1 0.01 0.01 -0.01 0.04 0.04 0.01 0.00 0.00 0.00 55 1 -0.11 -0.05 -0.10 0.45 0.20 0.33 0.00 0.00 0.00 56 8 -0.02 0.02 0.01 0.07 -0.09 -0.02 0.00 0.00 0.00 57 8 0.04 0.03 0.01 -0.19 -0.12 -0.05 0.00 0.00 0.00 58 1 -0.04 0.02 -0.01 0.19 -0.07 0.04 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 60 1 -0.02 -0.07 -0.01 0.07 0.24 0.04 0.00 0.00 0.00 61 8 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 62 1 0.02 -0.04 0.01 -0.01 0.12 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.00 0.02 -0.01 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 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1178.0899 1179.7759 1184.3928 Red. masses -- 3.5099 1.3267 1.2776 Frc consts -- 2.8701 1.0880 1.0559 IR Inten -- 93.6499 15.2951 4.3347 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 0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 10 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.09 0.00 -0.04 0.01 0.00 0.01 -0.01 0.01 0.00 24 6 0.16 0.22 0.04 -0.03 -0.04 -0.01 0.02 0.02 0.01 25 6 -0.03 -0.04 -0.13 0.00 0.01 0.02 0.00 0.00 -0.01 26 6 0.02 -0.06 0.05 0.00 0.01 -0.01 0.00 -0.01 0.00 27 6 0.02 0.09 -0.04 0.00 -0.01 0.01 0.00 0.01 0.00 28 1 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 29 1 0.17 -0.01 -0.18 -0.03 0.00 0.04 0.02 0.00 -0.02 30 1 -0.38 -0.04 0.07 0.07 0.01 -0.01 -0.04 -0.01 0.01 31 1 0.00 -0.11 -0.10 0.00 0.02 0.02 -0.01 -0.03 0.00 32 1 0.15 0.29 0.08 -0.03 -0.05 -0.01 0.02 0.03 0.01 33 8 0.05 -0.14 0.06 -0.01 0.02 -0.01 0.00 -0.02 0.01 34 8 -0.14 -0.07 0.03 0.03 0.01 0.00 -0.02 -0.01 0.00 35 8 -0.02 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.04 -0.04 0.10 0.01 0.01 -0.02 0.00 -0.01 0.01 37 8 0.02 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.11 -0.09 -0.04 0.02 0.02 0.01 -0.01 -0.01 0.00 39 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 8 -0.04 -0.01 0.02 0.01 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 -0.02 -0.04 0.00 0.01 0.01 0.02 -0.03 0.13 43 1 0.26 0.02 0.01 -0.06 0.00 0.00 -0.52 0.12 -0.17 44 1 -0.11 0.03 0.10 0.02 -0.01 -0.02 -0.29 -0.03 -0.25 45 1 -0.15 0.05 0.08 0.04 -0.01 -0.02 0.68 0.05 -0.20 46 6 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 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 -0.01 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 0.05 0.06 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.01 51 1 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 52 1 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 53 1 0.06 -0.10 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 54 1 0.04 0.08 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.02 55 1 0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 56 8 0.01 -0.01 0.01 0.00 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 0.00 0.00 -0.01 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 0.01 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 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 0.02 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 0.01 64 8 0.02 0.02 0.01 0.05 0.02 0.02 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 -0.05 -0.03 -0.03 -0.12 -0.04 -0.04 0.00 0.00 0.00 67 1 -0.02 0.35 -0.02 -0.04 0.71 -0.09 0.00 0.00 0.00 68 1 0.11 0.02 0.07 0.26 -0.07 0.17 0.00 0.00 0.00 69 1 0.15 -0.25 0.07 0.33 -0.47 0.11 -0.01 0.01 0.00 118 119 120 A A A Frequencies -- 1192.6243 1194.7988 1205.4876 Red. masses -- 1.7833 1.4884 1.3728 Frc consts -- 1.4944 1.2519 1.1754 IR Inten -- 164.4040 16.0877 5.6305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.02 0.00 0.02 0.00 0.00 0.00 2 6 -0.06 0.02 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.07 0.10 -0.09 -0.04 -0.01 0.04 0.00 0.00 0.00 7 1 -0.02 -0.04 -0.05 0.03 0.01 0.02 -0.01 0.00 0.00 8 1 0.02 -0.03 0.15 -0.01 0.01 -0.07 0.00 0.00 0.01 9 1 0.02 0.01 0.16 -0.01 0.00 -0.03 0.01 0.00 0.00 10 8 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.07 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 -0.04 0.00 0.02 0.03 0.00 0.00 -0.01 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 0.03 -0.01 0.00 -0.01 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 -0.06 0.05 -0.10 0.02 -0.02 0.03 0.00 0.00 0.00 20 1 -0.04 -0.24 0.23 0.01 0.08 -0.07 0.00 0.00 0.01 21 1 0.43 0.51 0.14 -0.14 -0.16 -0.04 0.01 0.01 0.00 22 1 -0.08 -0.41 0.07 0.02 0.13 -0.02 0.00 -0.01 0.00 23 6 0.02 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 -0.01 -0.01 -0.02 0.00 0.00 0.01 26 6 0.01 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 27 6 -0.03 0.01 0.05 -0.01 0.03 0.01 0.00 0.00 0.00 28 1 0.01 0.08 0.01 -0.01 0.22 0.00 0.00 0.00 0.00 29 1 0.06 0.01 -0.04 0.03 0.01 -0.01 -0.01 0.00 0.01 30 1 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 31 1 -0.05 -0.03 0.05 -0.04 0.00 0.05 0.00 0.01 0.00 32 1 0.02 0.03 0.02 0.03 0.05 0.02 -0.01 -0.02 0.00 33 8 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 34 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.02 -0.02 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 0.00 -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 -0.01 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 0.01 -0.03 0.12 0.02 0.00 0.00 0.00 43 1 -0.13 -0.06 0.04 -0.45 -0.20 0.12 -0.01 0.00 0.00 44 1 0.21 -0.02 -0.04 0.67 -0.07 -0.12 0.00 0.00 0.00 45 1 -0.03 -0.08 -0.02 -0.11 -0.26 -0.07 0.01 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 0.01 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 -0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.09 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 0.03 53 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.06 -0.03 -0.03 54 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.07 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.07 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 -0.02 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.12 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.12 67 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.14 0.34 68 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.15 0.71 -0.06 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.43 0.26 121 122 123 A A A Frequencies -- 1212.3604 1219.6707 1239.3593 Red. masses -- 2.3858 1.1478 1.3735 Frc consts -- 2.0661 1.0060 1.2430 IR Inten -- 174.9540 10.9191 25.1475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.06 0.00 0.00 0.00 0.03 0.00 0.02 2 6 0.17 -0.09 -0.09 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 0.03 0.03 4 6 0.02 0.04 0.05 0.00 0.00 0.00 0.01 0.01 -0.01 5 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 6 1 0.21 -0.23 -0.15 -0.01 0.01 0.00 0.16 -0.07 -0.11 7 1 -0.24 -0.06 -0.18 0.00 0.00 0.01 -0.05 -0.09 -0.17 8 1 0.05 -0.03 0.36 0.00 0.00 -0.01 -0.01 0.01 0.01 9 1 0.26 -0.03 -0.33 0.00 0.00 0.01 0.00 0.02 -0.09 10 8 0.03 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 11 8 -0.15 0.05 0.11 0.00 0.00 0.00 0.03 -0.01 0.00 12 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.10 -0.27 -0.02 0.00 0.01 0.00 0.05 -0.17 -0.01 14 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 1 -0.04 -0.22 -0.27 0.00 0.01 0.01 0.00 -0.09 -0.13 16 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.02 -0.02 18 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.02 0.02 20 1 0.02 -0.03 0.10 0.00 0.00 0.00 -0.01 0.03 -0.06 21 1 0.12 0.18 0.06 0.00 0.00 0.00 -0.05 -0.09 -0.03 22 1 -0.05 -0.17 0.03 0.00 0.00 0.00 0.05 0.11 -0.02 23 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 -0.02 0.03 24 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 -0.05 0.01 25 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 -0.01 -0.01 26 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 -0.03 0.02 27 6 0.03 0.00 -0.06 0.00 0.00 0.00 -0.02 0.07 -0.03 28 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.03 -0.12 0.03 29 1 -0.05 0.00 0.07 -0.02 0.00 0.01 0.51 0.18 0.20 30 1 -0.01 0.05 -0.03 0.01 -0.01 0.00 -0.15 0.40 0.00 31 1 0.06 0.01 -0.09 0.00 0.01 0.01 -0.01 -0.26 -0.19 32 1 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.09 0.04 33 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 34 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 0.01 0.02 -0.04 0.00 0.01 -0.02 -0.05 -0.09 0.17 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 38 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.15 0.26 -0.02 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 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 -0.09 -0.04 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 44 1 0.11 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 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 0.02 0.01 0.01 0.00 0.01 47 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.05 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.01 -0.01 0.00 50 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 51 1 0.00 0.00 0.00 -0.09 0.06 -0.01 -0.01 -0.01 -0.03 52 1 0.00 -0.01 0.01 -0.10 -0.30 0.26 0.01 -0.01 0.03 53 1 0.01 0.00 0.00 0.17 -0.10 -0.11 -0.03 0.01 0.02 54 1 0.00 0.00 0.00 0.06 0.06 0.11 -0.04 -0.03 -0.02 55 1 -0.01 0.00 -0.01 -0.16 -0.07 -0.31 -0.02 -0.01 -0.02 56 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 -0.27 -0.06 -0.10 -0.02 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 60 1 0.00 0.02 0.00 0.11 0.69 0.05 0.01 0.03 0.00 61 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.07 -0.02 -0.03 0.04 -0.01 63 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 67 1 0.00 0.00 -0.02 0.01 0.02 -0.06 0.00 -0.01 0.00 68 1 0.01 -0.03 0.00 0.02 -0.10 0.01 0.00 0.00 0.00 69 1 0.00 0.02 -0.01 0.01 0.08 -0.05 0.00 -0.01 0.00 124 125 126 A A A Frequencies -- 1246.9765 1257.5389 1275.2517 Red. masses -- 1.5205 1.3232 1.2756 Frc consts -- 1.3930 1.2329 1.2222 IR Inten -- 87.1532 27.4309 18.9238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.05 0.00 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.02 -0.05 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 4 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 5 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 -0.27 0.20 0.17 0.00 0.00 0.00 0.05 0.02 -0.04 7 1 0.08 0.22 0.39 0.00 0.00 0.00 0.02 0.06 0.12 8 1 0.02 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.02 0.04 9 1 0.04 -0.02 0.01 0.00 0.00 -0.01 0.09 0.01 -0.05 10 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 0.00 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.34 0.03 0.00 0.00 0.00 0.01 -0.05 0.00 14 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.25 0.34 0.00 0.00 0.01 0.01 0.11 0.15 16 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 -0.01 -0.04 0.05 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 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.06 0.10 0.00 0.00 0.00 0.01 0.02 -0.01 21 1 0.08 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.18 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 24 6 0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.02 0.00 25 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 26 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.04 27 6 0.00 0.05 -0.04 0.00 0.01 0.00 -0.02 -0.06 -0.01 28 1 0.04 -0.11 0.02 0.00 -0.04 0.00 -0.12 0.47 -0.06 29 1 0.25 0.09 0.13 0.02 0.02 0.06 0.13 0.01 -0.08 30 1 -0.08 0.17 -0.01 -0.02 0.03 0.00 0.17 0.37 0.00 31 1 -0.02 -0.20 -0.12 0.00 -0.05 -0.03 0.06 0.55 0.12 32 1 0.04 -0.05 0.01 0.02 -0.05 0.01 0.04 0.00 0.02 33 8 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.04 0.07 0.00 -0.01 -0.03 -0.03 -0.06 0.11 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 38 1 0.05 0.08 0.00 0.01 0.02 0.00 0.15 0.24 -0.01 39 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 43 1 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.14 0.07 -0.03 44 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.02 45 1 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.05 0.08 0.00 46 6 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.09 0.01 0.00 0.01 0.00 0.00 49 6 0.00 -0.01 0.00 -0.05 0.04 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 0.00 0.00 51 1 0.00 -0.01 -0.02 -0.08 0.08 -0.03 0.00 0.00 0.01 52 1 0.01 -0.01 0.02 -0.25 0.08 -0.31 -0.02 0.00 -0.02 53 1 -0.02 0.01 0.01 0.30 -0.38 -0.27 0.01 -0.04 -0.01 54 1 -0.02 -0.02 -0.02 0.08 0.20 0.40 0.01 0.01 0.01 55 1 -0.01 0.00 -0.01 0.05 0.03 0.12 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 0.15 0.03 0.05 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 60 1 0.00 0.01 0.00 -0.03 -0.17 -0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 62 1 -0.01 0.02 0.00 -0.11 -0.39 -0.14 -0.02 0.00 -0.01 63 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.01 0.02 -0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1279.8605 1294.1935 1300.8117 Red. masses -- 1.4398 1.9713 2.0534 Frc consts -- 1.3896 1.9454 2.0472 IR Inten -- 47.7285 61.9547 265.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 2 6 0.01 -0.03 0.04 0.04 0.03 -0.02 -0.02 0.00 0.01 3 6 -0.04 0.06 0.05 -0.10 -0.10 0.00 0.01 0.00 0.00 4 6 0.01 -0.11 -0.04 0.13 0.02 0.03 -0.02 0.01 -0.01 5 6 -0.03 0.03 -0.03 -0.05 0.00 -0.06 0.01 0.00 0.02 6 1 0.33 -0.04 -0.28 -0.06 0.55 -0.19 0.00 0.01 0.01 7 1 0.05 0.20 0.36 -0.23 0.11 0.00 0.03 -0.02 -0.02 8 1 0.02 -0.07 0.21 -0.02 0.00 0.11 -0.01 0.01 -0.05 9 1 0.10 0.02 -0.16 0.23 0.03 0.08 0.03 0.01 -0.04 10 8 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 12 8 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 13 1 0.09 -0.25 -0.03 -0.18 0.53 0.03 -0.01 0.00 0.01 14 8 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.02 0.37 0.47 -0.03 -0.10 -0.11 0.00 -0.01 -0.02 16 6 0.01 -0.02 0.04 0.02 -0.06 0.13 -0.01 0.02 -0.03 17 8 0.01 0.02 -0.03 0.01 0.06 -0.07 0.00 -0.02 0.02 18 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.02 0.02 -0.01 -0.04 0.04 0.00 0.01 -0.01 20 1 -0.01 0.03 -0.04 -0.01 0.10 -0.09 0.00 -0.03 0.03 21 1 -0.01 -0.05 -0.02 -0.01 -0.09 -0.03 0.00 0.02 0.01 22 1 0.04 0.09 -0.02 0.09 0.21 -0.05 -0.02 -0.06 0.01 23 6 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 6 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.01 26 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.06 -0.04 0.05 27 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.08 -0.03 28 1 0.01 -0.14 0.00 0.00 -0.04 0.00 0.10 -0.33 0.03 29 1 -0.10 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.07 -0.32 30 1 -0.05 -0.10 0.00 0.01 0.06 0.00 0.24 0.34 0.00 31 1 0.02 -0.11 -0.06 -0.02 0.05 0.05 0.11 0.34 -0.02 32 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.02 0.03 -0.05 0.00 0.00 0.00 -0.02 -0.04 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 -0.04 -0.06 0.00 0.02 0.03 0.00 0.22 0.36 -0.03 39 6 0.01 0.02 0.01 0.00 0.02 0.01 0.05 0.16 0.05 40 8 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.09 -0.12 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 42 6 0.01 0.01 0.00 0.01 0.01 0.00 0.07 0.06 0.00 43 1 -0.06 -0.03 0.01 -0.04 -0.02 0.01 -0.32 -0.15 0.05 44 1 0.04 0.00 -0.01 0.02 0.00 -0.01 0.12 0.03 -0.05 45 1 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.11 -0.18 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.03 0.00 0.02 52 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 53 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 54 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 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 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 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 0.02 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 130 131 132 A A A Frequencies -- 1314.0386 1319.0375 1321.8714 Red. masses -- 1.3025 1.2750 1.9963 Frc consts -- 1.3251 1.3070 2.0552 IR Inten -- 38.9880 11.4909 172.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.05 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.25 0.42 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.02 0.13 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 -0.09 0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.31 -0.07 0.13 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.16 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.15 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.21 -0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 28 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.11 -0.07 0.05 29 1 -0.02 0.00 0.02 -0.02 0.01 0.05 0.21 0.02 -0.09 30 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.10 -0.02 -0.02 31 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.07 0.05 0.14 32 1 -0.01 -0.01 -0.01 0.08 -0.06 0.03 0.04 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.02 0.03 -0.05 -0.04 -0.06 0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 45 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 46 6 0.00 0.00 0.01 -0.03 -0.02 -0.12 0.00 0.00 0.00 47 6 -0.06 -0.10 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 -0.02 0.05 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.02 0.02 0.00 0.02 -0.04 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 51 1 0.02 -0.03 -0.02 0.23 0.17 0.71 0.01 0.00 0.02 52 1 0.15 -0.18 0.37 -0.01 -0.05 0.05 -0.01 -0.01 0.00 53 1 0.00 -0.11 -0.05 -0.04 0.16 0.11 -0.02 -0.05 -0.01 54 1 0.01 -0.04 -0.08 -0.29 0.01 0.47 -0.02 -0.01 0.01 55 1 0.43 0.03 0.44 0.11 0.01 -0.04 0.01 0.00 0.01 56 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 57 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.47 0.09 0.14 0.04 0.01 0.02 0.01 0.00 0.00 59 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.08 0.33 0.03 0.01 0.03 0.00 0.00 0.00 0.00 61 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.13 -0.04 0.02 0.04 0.02 -0.02 -0.01 -0.01 63 6 0.00 0.00 -0.01 0.03 0.01 0.03 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1329.6512 1329.9594 1335.7368 Red. masses -- 1.3798 1.5010 2.1482 Frc consts -- 1.4373 1.5642 2.2582 IR Inten -- 9.4056 46.6913 150.9757 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 -0.01 2 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 3 6 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 4 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.10 0.02 -0.11 0.02 0.00 -0.02 0.01 -0.02 -0.02 7 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 8 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.02 -0.03 0.17 9 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.15 0.01 -0.09 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.06 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 -0.04 -0.04 16 6 -0.01 0.02 -0.03 0.00 0.00 -0.01 -0.01 0.01 -0.02 17 8 0.00 -0.01 0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.02 -0.05 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 24 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 25 6 -0.03 -0.03 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.04 26 6 0.00 0.12 -0.05 -0.01 0.04 -0.02 0.09 0.02 -0.01 27 6 0.01 -0.06 0.01 0.00 -0.01 0.00 -0.04 -0.05 -0.01 28 1 -0.02 -0.01 -0.02 -0.09 0.01 -0.04 -0.03 0.08 -0.03 29 1 0.60 0.07 -0.18 0.22 0.02 -0.11 -0.04 0.09 0.44 30 1 0.26 -0.24 -0.05 0.13 -0.08 -0.02 -0.27 -0.02 0.03 31 1 -0.01 0.09 0.10 0.00 -0.04 0.00 0.01 0.32 0.08 32 1 0.07 0.05 0.05 0.01 0.11 0.03 0.10 -0.22 0.00 33 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 34 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 35 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 1 -0.10 -0.17 0.28 -0.02 -0.03 0.10 0.02 0.04 -0.09 37 8 -0.01 0.00 0.03 0.00 0.00 0.01 -0.01 0.01 0.01 38 1 -0.17 -0.34 0.06 -0.04 -0.07 0.01 -0.12 -0.21 0.03 39 6 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.05 0.00 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 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 0.01 0.01 0.00 43 1 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 45 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 46 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.05 -0.02 -0.03 47 6 0.01 0.00 0.00 -0.06 -0.02 -0.02 0.01 0.01 0.00 48 6 -0.01 -0.01 -0.01 0.09 0.03 0.05 -0.05 -0.01 -0.03 49 6 0.03 0.02 0.00 -0.08 -0.09 0.01 0.01 0.02 0.02 50 6 0.01 0.00 0.01 -0.02 0.00 -0.02 0.01 0.01 -0.02 51 1 0.02 0.01 0.07 0.04 -0.05 -0.10 0.02 -0.12 -0.28 52 1 0.02 -0.04 0.05 -0.29 -0.01 -0.19 0.23 0.10 0.07 53 1 -0.09 -0.23 -0.06 0.14 0.41 0.15 0.05 0.02 0.01 54 1 -0.10 -0.07 -0.01 0.21 0.18 0.05 -0.12 -0.06 0.02 55 1 -0.01 0.00 -0.04 0.04 0.01 0.15 0.03 0.00 -0.03 56 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 57 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 58 1 -0.03 -0.01 -0.01 0.17 0.05 0.06 -0.02 -0.01 -0.01 59 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 60 1 0.00 -0.04 0.00 0.03 0.16 0.01 0.00 -0.03 0.00 61 8 0.00 0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 62 1 -0.08 -0.12 -0.07 0.12 0.51 0.16 0.00 -0.06 -0.01 63 6 0.01 0.00 -0.01 -0.03 -0.01 0.06 -0.07 -0.03 0.19 64 8 0.00 -0.01 0.01 0.01 0.02 -0.04 0.02 0.06 -0.11 65 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 66 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.06 0.05 67 1 0.00 -0.01 0.01 0.01 0.04 -0.05 0.04 0.13 -0.14 68 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.03 0.02 69 1 0.00 -0.02 0.01 0.00 0.07 -0.05 0.00 0.21 -0.15 136 137 138 A A A Frequencies -- 1338.7969 1340.2325 1341.9338 Red. masses -- 2.0980 1.3288 1.5160 Frc consts -- 2.2156 1.4063 1.6085 IR Inten -- 286.6663 9.8013 14.1713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 -0.06 -0.01 0.03 0.11 0.01 -0.03 2 6 0.01 0.00 -0.03 0.02 0.01 -0.04 0.01 0.00 0.03 3 6 0.00 0.03 0.02 -0.02 0.04 0.04 -0.02 -0.04 0.00 4 6 0.03 -0.02 0.00 0.05 -0.02 0.00 -0.04 0.02 -0.01 5 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 6 1 -0.01 -0.01 0.04 0.04 -0.04 0.01 0.07 0.07 -0.12 7 1 -0.13 -0.01 -0.06 -0.18 0.01 -0.07 0.21 0.00 0.08 8 1 -0.04 0.05 -0.28 -0.05 0.06 -0.33 0.05 -0.07 0.40 9 1 0.18 -0.04 0.20 0.09 -0.06 0.33 -0.22 0.04 -0.22 10 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 11 8 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 12 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 13 1 0.03 -0.12 0.00 0.04 -0.16 -0.01 -0.04 0.15 0.00 14 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 15 1 0.00 0.06 0.07 0.01 0.07 0.09 0.00 -0.08 -0.09 16 6 0.01 -0.02 0.03 0.01 -0.01 0.01 -0.02 0.02 -0.04 17 8 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 0.01 21 1 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 22 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.04 -0.05 0.01 23 6 -0.02 0.00 0.00 -0.07 0.00 -0.01 -0.09 -0.01 0.00 24 6 -0.01 0.00 -0.02 0.01 0.01 0.02 0.00 0.01 0.00 25 6 0.04 0.03 0.04 -0.02 -0.01 0.00 0.01 0.01 0.03 26 6 -0.09 -0.02 0.00 0.04 0.00 0.00 -0.03 -0.02 0.00 27 6 0.04 0.06 0.01 0.02 -0.01 -0.01 0.06 0.04 0.01 28 1 0.05 -0.03 0.03 0.58 -0.04 0.25 0.56 -0.01 0.26 29 1 0.06 -0.08 -0.41 -0.03 0.02 0.12 0.00 -0.06 -0.22 30 1 0.27 -0.01 -0.03 -0.13 0.03 0.01 0.09 0.06 -0.01 31 1 -0.05 -0.32 -0.02 -0.09 0.19 0.25 -0.15 -0.08 0.26 32 1 -0.16 0.21 -0.02 0.12 -0.27 -0.03 -0.01 -0.07 -0.04 33 8 0.01 -0.01 0.01 0.00 0.02 -0.04 0.00 0.01 -0.02 34 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 -0.03 -0.06 0.08 0.00 0.01 0.00 -0.02 -0.04 0.06 37 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.11 0.19 -0.02 -0.04 -0.09 0.02 0.03 0.07 -0.01 39 6 -0.02 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.00 40 8 0.03 0.03 0.01 -0.01 0.00 0.00 0.02 0.03 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 43 1 0.09 0.04 -0.01 -0.01 0.00 0.00 0.07 0.03 -0.01 44 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 45 1 0.03 0.04 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 46 6 0.04 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 47 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 -0.05 -0.01 -0.03 0.02 0.01 0.01 0.01 0.00 0.00 49 6 0.03 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 51 1 0.07 -0.08 -0.12 -0.01 -0.02 -0.05 0.02 -0.02 -0.01 52 1 0.20 0.05 0.09 -0.06 0.00 -0.04 -0.02 -0.01 -0.01 53 1 -0.02 -0.10 -0.02 0.03 0.05 0.01 -0.01 -0.02 0.00 54 1 -0.06 -0.03 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 55 1 0.05 0.00 -0.06 -0.01 0.00 0.03 0.00 0.00 0.00 56 8 -0.02 0.02 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 -0.02 -0.01 -0.01 0.02 0.01 0.01 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 -0.04 0.00 0.00 0.02 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 -0.03 -0.11 -0.04 0.02 0.07 0.02 0.00 0.02 0.00 63 6 -0.06 -0.02 0.16 0.00 0.00 -0.01 -0.01 0.00 0.02 64 8 0.01 0.05 -0.09 0.00 0.00 0.01 0.00 0.01 -0.01 65 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.03 0.12 -0.12 0.00 -0.01 0.01 0.00 0.01 -0.01 68 1 -0.05 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 69 1 0.00 0.18 -0.13 0.00 -0.01 0.01 0.00 0.02 -0.01 139 140 141 A A A Frequencies -- 1353.8091 1362.6094 1365.4029 Red. masses -- 1.5382 1.2882 1.3481 Frc consts -- 1.6610 1.4092 1.4808 IR Inten -- 19.7734 3.7657 113.8819 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 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.21 -0.15 -0.08 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.07 9 1 -0.04 -0.01 0.03 -0.02 -0.01 0.03 0.49 0.10 -0.35 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.13 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 23 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 24 6 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.02 0.00 25 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 27 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.02 0.05 28 1 0.05 -0.03 0.02 0.01 0.04 0.01 0.30 0.04 0.12 29 1 0.08 0.02 -0.04 0.00 0.01 0.05 0.06 -0.02 -0.09 30 1 0.06 0.01 -0.01 0.05 -0.02 0.00 -0.02 -0.17 0.00 31 1 -0.03 0.02 0.06 -0.02 -0.03 0.02 0.32 0.08 -0.42 32 1 0.02 0.08 0.03 0.16 -0.17 0.01 0.13 -0.19 0.00 33 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 34 8 0.00 0.00 0.02 0.01 -0.04 0.02 -0.01 -0.01 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.04 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 0.00 44 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 45 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 46 6 0.02 0.04 0.07 0.00 0.01 -0.05 0.00 0.00 0.00 47 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 48 6 -0.09 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.00 49 6 0.04 -0.01 0.05 0.02 0.04 0.00 -0.01 0.00 0.01 50 6 -0.03 -0.05 -0.14 -0.11 -0.03 0.03 0.00 0.00 -0.01 51 1 -0.29 0.16 -0.19 0.12 0.10 0.33 -0.01 -0.01 -0.03 52 1 0.40 0.16 0.15 0.10 0.01 0.05 0.05 0.04 0.00 53 1 0.00 0.26 0.17 0.03 -0.05 -0.04 0.04 0.02 0.00 54 1 0.10 0.37 0.55 0.74 0.34 -0.28 0.01 0.02 0.01 55 1 0.08 0.01 0.02 0.08 0.00 -0.10 0.01 0.00 0.02 56 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 59 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.01 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 61 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 62 1 0.01 0.02 0.01 -0.03 -0.02 -0.02 0.01 0.02 0.01 63 6 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 64 8 0.00 -0.01 0.02 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 -0.03 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 68 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.04 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1367.2566 1383.5533 1387.7048 Red. masses -- 1.2436 1.3521 1.3573 Frc consts -- 1.3698 1.5249 1.5401 IR Inten -- 13.3010 9.9251 13.3208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.02 -0.05 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 -0.04 -0.04 0.05 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.09 0.02 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.24 -0.17 -0.20 0.02 0.00 -0.01 7 1 0.00 0.01 0.01 0.54 -0.39 -0.22 0.04 -0.01 0.00 8 1 0.00 0.00 0.01 0.04 -0.01 0.01 0.01 -0.01 0.05 9 1 -0.03 -0.01 0.03 0.19 -0.01 0.20 -0.02 -0.02 0.11 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.07 0.22 0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.12 0.13 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 0.01 24 6 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 0.09 0.04 25 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.04 -0.07 26 6 -0.02 0.01 0.00 0.00 0.01 0.01 -0.08 0.01 0.02 27 6 0.01 0.00 0.00 0.03 0.01 -0.03 0.01 0.01 0.01 28 1 -0.03 -0.03 -0.01 -0.09 0.04 -0.03 -0.13 -0.06 -0.05 29 1 0.07 0.03 0.00 0.01 0.04 0.14 -0.03 0.01 0.14 30 1 0.17 -0.01 -0.01 0.01 -0.01 0.02 0.57 -0.05 -0.03 31 1 -0.02 -0.04 0.02 -0.19 -0.04 0.27 0.00 -0.15 -0.05 32 1 0.09 -0.01 0.05 -0.10 0.14 0.01 0.34 -0.54 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 36 1 0.02 0.03 -0.08 0.01 0.03 -0.04 0.07 0.12 -0.21 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.01 0.01 0.00 0.02 0.03 0.00 0.06 0.08 0.00 39 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 40 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 43 1 0.01 0.00 0.00 -0.03 -0.02 0.00 0.02 0.02 -0.01 44 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 45 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 0.02 0.00 46 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 47 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 6 -0.09 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 50 6 0.04 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.02 51 1 0.05 -0.01 0.09 0.00 0.01 0.02 -0.03 -0.05 -0.13 52 1 0.40 0.45 -0.12 -0.01 -0.01 0.00 -0.09 -0.11 0.04 53 1 0.62 0.21 -0.12 0.00 0.01 0.00 -0.12 -0.01 0.03 54 1 -0.06 -0.16 -0.16 0.01 0.00 -0.01 -0.12 -0.03 0.05 55 1 0.00 0.02 0.10 0.00 0.00 -0.01 -0.03 -0.01 0.00 56 8 0.01 -0.01 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 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 60 1 0.02 0.14 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 61 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 -0.07 0.01 0.00 -0.02 0.00 0.03 0.00 0.01 63 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 68 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1396.3204 1404.6212 1407.5148 Red. masses -- 1.5999 1.3614 1.4948 Frc consts -- 1.8379 1.5825 1.7448 IR Inten -- 17.6260 33.0373 23.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 2 6 0.03 0.04 -0.10 0.00 0.00 0.00 -0.02 0.02 -0.06 3 6 -0.04 0.00 0.05 0.01 0.00 0.00 0.02 0.01 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 6 1 0.11 -0.17 -0.05 -0.01 0.01 0.01 -0.03 0.01 0.08 7 1 0.16 -0.07 -0.01 -0.01 0.02 0.02 0.03 0.12 0.14 8 1 0.03 -0.03 0.17 0.00 0.00 0.01 0.02 -0.04 0.19 9 1 -0.11 -0.09 0.51 0.04 0.01 -0.01 0.28 -0.05 0.41 10 8 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 11 8 0.02 -0.02 0.03 0.00 0.00 0.00 0.01 -0.01 0.02 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.02 0.09 0.00 0.00 -0.01 0.00 0.04 -0.10 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.09 -0.10 16 6 -0.01 0.01 -0.01 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 0.01 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 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 6 0.02 0.09 0.00 -0.04 0.08 -0.01 -0.03 -0.10 -0.03 24 6 -0.02 0.01 -0.02 -0.01 -0.08 -0.04 0.01 -0.03 0.01 25 6 0.02 0.01 0.06 -0.01 0.03 -0.06 -0.01 0.01 -0.03 26 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 -0.02 0.00 -0.01 27 6 -0.07 -0.03 0.02 0.00 -0.04 0.00 -0.03 0.04 0.06 28 1 -0.03 -0.26 -0.03 0.16 -0.32 0.06 0.22 0.45 0.09 29 1 -0.05 -0.09 -0.28 0.05 0.14 0.27 0.01 0.05 0.14 30 1 -0.22 0.16 -0.02 0.16 -0.02 0.01 0.19 -0.06 -0.02 31 1 0.25 0.14 -0.39 0.06 0.16 -0.01 0.19 -0.08 -0.31 32 1 0.16 -0.11 0.02 0.29 0.55 0.36 -0.17 0.21 0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 34 8 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 35 8 0.00 0.00 -0.01 0.01 -0.02 0.02 0.00 0.00 0.01 36 1 -0.04 -0.07 0.12 0.10 0.16 -0.30 0.04 0.06 -0.11 37 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 -0.06 0.01 0.01 0.03 0.00 -0.01 -0.02 0.00 39 6 -0.01 -0.06 0.00 -0.01 -0.06 0.01 0.02 0.07 0.00 40 8 0.02 0.02 0.00 0.02 0.02 0.00 -0.02 -0.03 0.00 41 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 42 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 43 1 0.07 0.03 -0.01 0.06 0.02 0.00 -0.07 -0.04 0.01 44 1 0.05 -0.02 0.01 0.02 -0.01 0.00 -0.05 0.02 -0.02 45 1 0.05 0.04 -0.01 0.03 0.02 -0.01 -0.05 -0.06 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.01 0.01 -0.01 0.00 0.01 -0.01 49 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 51 1 0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.10 0.09 0.02 52 1 0.03 0.04 -0.01 -0.05 -0.10 0.05 -0.03 -0.06 0.03 53 1 0.01 -0.03 -0.01 -0.04 -0.06 -0.02 0.02 0.03 0.00 54 1 0.02 0.01 0.00 0.06 0.01 -0.07 -0.01 -0.02 -0.03 55 1 0.00 0.00 0.01 0.02 0.00 -0.04 -0.01 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.00 0.00 60 1 0.01 0.02 0.00 -0.01 -0.06 0.00 -0.01 -0.03 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 0.00 0.02 0.01 0.01 0.01 -0.03 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 -0.01 0.00 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1410.2299 1418.8795 1422.6705 Red. masses -- 1.2704 1.3179 1.3540 Frc consts -- 1.4886 1.5632 1.6146 IR Inten -- 5.5214 12.2137 24.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.05 0.01 -0.02 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.02 -0.03 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 0.01 0.01 -0.07 0.28 0.09 0.00 0.06 0.00 7 1 0.00 0.02 0.02 0.12 0.16 0.20 0.01 -0.02 -0.02 8 1 0.00 0.00 0.02 0.02 -0.03 0.12 0.00 0.00 0.00 9 1 0.04 0.00 0.04 0.51 0.02 0.17 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 13 1 0.01 -0.02 0.00 0.09 -0.28 -0.03 0.01 -0.04 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 -0.02 -0.15 -0.17 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 23 6 0.00 -0.02 0.00 0.01 0.04 0.02 0.01 -0.07 0.00 24 6 0.00 -0.01 0.00 0.00 0.02 0.01 -0.06 -0.02 -0.06 25 6 0.00 0.00 -0.01 0.00 -0.02 0.01 0.04 0.02 0.04 26 6 0.00 0.00 0.00 0.01 0.04 0.03 0.01 0.01 0.00 27 6 0.00 0.01 0.01 0.02 -0.03 -0.04 0.01 0.03 0.00 28 1 0.03 0.07 0.01 -0.12 -0.21 -0.04 -0.05 0.23 -0.02 29 1 0.00 0.01 0.03 0.04 -0.01 0.02 -0.07 -0.04 -0.15 30 1 0.02 -0.01 0.00 -0.24 -0.25 0.08 -0.19 -0.10 0.03 31 1 0.01 -0.02 -0.02 -0.15 0.04 0.23 -0.06 -0.10 0.05 32 1 -0.01 0.04 0.01 -0.02 -0.10 -0.05 0.56 0.02 0.28 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 -0.04 -0.06 0.11 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 38 1 0.00 0.00 0.00 0.10 0.23 -0.05 0.03 0.09 -0.03 39 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.05 0.00 40 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 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 0.01 0.00 0.00 43 1 -0.02 -0.01 0.00 0.02 0.02 -0.01 -0.05 -0.02 0.00 44 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 45 1 0.00 -0.01 0.00 0.02 0.03 0.00 -0.03 -0.02 0.01 46 6 -0.08 0.05 0.05 0.00 0.00 0.00 -0.03 0.03 0.00 47 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.05 48 6 -0.01 -0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 49 6 0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 50 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 0.64 -0.53 -0.12 -0.01 0.01 0.01 0.16 -0.12 -0.04 52 1 0.02 0.21 -0.14 0.02 0.03 -0.01 0.06 -0.06 0.11 53 1 -0.16 0.02 0.04 0.00 -0.02 0.00 -0.02 -0.20 -0.04 54 1 0.03 0.08 0.14 0.00 0.00 0.01 -0.01 0.03 0.07 55 1 0.19 -0.02 -0.26 -0.01 0.00 0.01 -0.32 0.00 0.36 56 8 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.02 0.00 57 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 58 1 0.07 0.02 0.03 0.00 0.00 0.00 -0.14 -0.02 -0.03 59 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.03 0.14 0.01 0.00 0.02 0.00 -0.01 -0.04 0.00 61 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 62 1 -0.02 -0.09 -0.03 -0.01 0.02 0.00 0.02 0.19 0.04 63 6 -0.01 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 68 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 69 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 151 152 153 A A A Frequencies -- 1427.1417 1433.1198 1443.8756 Red. masses -- 1.2769 1.3742 1.4194 Frc consts -- 1.5323 1.6629 1.7434 IR Inten -- 10.3566 57.9882 76.3219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.01 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.07 0.02 -0.02 3 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.02 -0.08 0.08 4 6 0.00 0.00 0.00 -0.04 0.01 -0.11 -0.05 0.02 -0.03 5 6 0.00 0.00 0.00 0.04 0.00 0.03 0.03 0.00 0.02 6 1 0.00 -0.06 0.00 0.19 -0.31 -0.13 0.07 0.62 -0.13 7 1 -0.01 0.03 0.03 0.13 0.44 0.48 0.25 -0.02 0.05 8 1 0.00 0.00 0.00 0.01 0.02 -0.17 0.01 0.02 -0.12 9 1 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.40 0.00 -0.08 10 8 0.00 0.00 0.00 0.03 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 -0.01 0.01 -0.03 0.02 -0.03 13 1 -0.01 0.03 0.00 -0.06 0.21 0.02 0.12 -0.40 -0.04 14 8 0.00 0.00 0.00 0.01 -0.02 0.05 0.00 0.00 0.01 15 1 0.00 -0.02 -0.02 -0.06 -0.33 -0.37 0.00 -0.06 -0.07 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 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 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.02 0.02 21 1 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.01 0.01 22 1 -0.01 0.00 0.00 0.02 0.04 -0.02 0.03 0.03 -0.01 23 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 24 6 0.04 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 25 6 -0.02 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 26 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 27 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 0.02 28 1 0.04 -0.13 0.01 -0.03 0.01 -0.01 0.04 0.04 0.01 29 1 0.03 0.03 0.11 -0.03 -0.01 -0.05 0.04 0.00 -0.05 30 1 0.12 0.08 -0.02 0.03 0.14 -0.03 0.02 0.02 -0.01 31 1 0.03 0.06 -0.03 -0.04 -0.02 0.04 0.10 0.03 -0.14 32 1 -0.37 0.01 -0.18 0.07 0.00 0.03 -0.05 0.01 -0.02 33 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 0.02 -0.05 37 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 38 1 -0.02 -0.07 0.02 -0.04 -0.11 0.03 -0.03 -0.06 0.01 39 6 0.00 -0.03 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 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 49 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 50 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.27 -0.16 0.03 -0.01 0.00 -0.01 0.04 -0.04 -0.02 52 1 0.02 -0.08 0.12 0.00 -0.01 0.00 -0.03 -0.11 0.07 53 1 -0.01 0.06 0.02 0.00 -0.01 0.00 0.09 0.12 0.01 54 1 0.09 0.08 0.07 -0.01 0.00 0.00 0.01 0.00 -0.01 55 1 -0.51 0.00 0.53 0.02 0.00 -0.02 0.04 0.00 -0.01 56 8 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.19 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 60 1 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.02 -0.08 0.00 61 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 62 1 -0.02 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.10 -0.02 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 -0.01 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 0.00 0.00 67 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1445.1109 1451.6872 1454.0712 Red. masses -- 1.3335 1.3293 1.2633 Frc consts -- 1.6408 1.6505 1.5737 IR Inten -- 14.6061 36.9403 46.5382 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 -0.02 0.00 0.00 2 6 0.02 0.01 -0.01 0.01 0.00 0.00 0.05 0.00 -0.01 3 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.04 0.03 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.03 0.12 -0.04 0.01 0.02 -0.01 0.08 -0.17 -0.07 7 1 0.05 0.00 0.02 0.01 0.00 0.00 -0.03 0.05 0.04 8 1 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.04 9 1 -0.15 0.00 -0.02 -0.05 0.00 0.00 -0.34 -0.04 0.02 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 13 1 0.02 -0.07 -0.01 0.00 -0.01 0.00 -0.07 0.17 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 24 6 0.01 -0.01 0.01 0.03 0.00 0.03 0.00 0.00 0.01 25 6 0.02 -0.01 -0.03 0.03 -0.02 -0.03 0.00 -0.02 -0.02 26 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.08 0.05 27 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.03 0.03 28 1 0.05 -0.01 0.02 0.03 -0.03 0.01 0.09 0.06 0.03 29 1 -0.09 0.02 0.18 -0.11 0.01 0.22 0.07 0.02 0.10 30 1 0.09 -0.03 0.00 0.10 0.01 -0.01 -0.17 -0.53 0.11 31 1 0.06 0.00 -0.07 0.04 0.00 -0.05 0.12 0.04 -0.12 32 1 -0.02 0.06 0.02 -0.19 0.02 -0.08 -0.09 0.01 -0.03 33 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 36 1 -0.03 -0.04 0.09 -0.06 -0.09 0.19 -0.03 -0.05 0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 38 1 0.02 0.03 -0.01 0.01 0.01 0.00 0.23 0.54 -0.11 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 44 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 45 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 47 6 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.02 -0.06 0.11 0.00 0.00 -0.06 0.00 0.01 -0.01 49 6 0.04 0.03 0.01 -0.05 0.03 0.10 0.00 -0.01 -0.01 50 6 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 51 1 -0.17 0.17 0.08 0.11 -0.08 0.01 0.02 -0.01 -0.01 52 1 0.07 0.45 -0.30 0.15 -0.09 0.14 -0.02 -0.04 0.02 53 1 -0.38 -0.30 0.01 0.15 -0.46 -0.15 0.05 0.10 0.02 54 1 -0.01 0.00 0.00 -0.02 -0.01 0.09 0.01 0.00 0.00 55 1 -0.24 -0.02 0.11 0.22 0.02 -0.10 0.01 0.00 0.00 56 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.14 0.05 0.07 -0.09 -0.04 -0.04 -0.01 0.00 -0.01 59 8 0.01 -0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 60 1 0.07 0.34 0.02 -0.02 -0.13 -0.01 -0.01 -0.03 0.00 61 8 0.00 0.00 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.01 62 1 0.01 0.17 0.02 0.06 0.60 0.12 -0.02 -0.09 -0.02 63 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 69 1 -0.01 0.01 -0.01 0.01 -0.03 0.03 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1479.6600 1481.8341 1496.9607 Red. masses -- 1.2862 1.3012 1.1512 Frc consts -- 1.6592 1.6834 1.5199 IR Inten -- 50.3818 97.2387 2.0403 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 0.01 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 -0.02 -0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.03 0.00 -0.01 0.01 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 0.01 -0.01 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 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -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 -0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.47 0.41 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.18 0.08 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.23 -0.11 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.10 -0.02 -0.04 0.05 -0.01 -0.02 0.00 0.00 0.00 26 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 29 1 -0.25 -0.03 0.32 -0.12 -0.02 0.15 0.00 0.00 0.00 30 1 0.12 0.08 -0.03 0.05 0.04 -0.02 0.00 0.00 0.00 31 1 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 32 1 0.16 0.09 0.13 0.06 0.04 0.05 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.03 0.04 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 36 1 -0.20 -0.30 0.54 -0.10 -0.16 0.27 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.07 0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 46 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 47 6 -0.02 0.03 -0.03 0.06 -0.06 0.08 0.00 0.00 0.00 48 6 0.01 0.01 0.01 -0.02 0.01 -0.05 0.00 0.00 0.00 49 6 0.01 -0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 52 1 -0.08 -0.02 -0.02 0.06 -0.10 0.10 0.00 0.00 0.00 53 1 0.02 0.23 0.07 0.17 0.11 0.00 0.00 0.00 0.00 54 1 0.00 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 55 1 0.24 0.09 0.10 -0.51 -0.19 -0.20 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 8 0.02 -0.02 0.02 -0.03 0.04 -0.04 0.00 0.00 0.00 58 1 -0.28 -0.09 -0.11 0.57 0.18 0.23 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 60 1 -0.01 -0.01 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 61 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.07 -0.23 -0.07 -0.02 -0.05 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 69 1 -0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1504.8045 1515.7607 1516.7182 Red. masses -- 1.1881 1.2076 1.0849 Frc consts -- 1.5851 1.6347 1.4704 IR Inten -- 2.6489 11.0326 21.7152 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 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 17 8 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.01 -0.06 0.02 20 1 0.00 0.00 0.00 0.00 0.03 -0.04 -0.07 0.10 -0.40 21 1 0.00 0.00 0.00 0.05 0.06 0.05 0.34 0.41 0.32 22 1 0.00 0.00 0.00 -0.03 0.08 -0.03 -0.38 0.49 -0.18 23 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 24 6 0.00 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 -0.01 0.01 -0.01 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 0.01 0.01 -0.01 -0.01 32 1 0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.07 0.01 0.00 -0.01 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 0.03 0.01 0.00 0.00 43 1 -0.01 -0.02 0.01 0.47 0.34 -0.06 -0.05 -0.06 0.02 44 1 -0.02 0.01 0.01 0.60 -0.22 -0.23 -0.08 0.03 0.04 45 1 0.00 -0.01 0.00 0.36 0.11 -0.16 -0.03 -0.02 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 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 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 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 -0.03 0.01 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 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.06 -0.62 -0.18 0.00 -0.02 -0.01 0.00 0.00 0.00 68 1 0.11 -0.36 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 69 1 0.43 -0.44 0.21 0.02 -0.01 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1522.9115 1523.4334 1527.3303 Red. masses -- 1.0705 1.0537 1.0649 Frc consts -- 1.4628 1.4408 1.4637 IR Inten -- 25.8557 6.3709 13.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.01 0.00 -0.01 0.04 -0.02 0.04 0.00 0.00 0.00 43 1 0.03 -0.08 0.07 -0.15 0.47 -0.40 0.00 0.02 -0.02 44 1 0.00 0.02 0.08 0.01 -0.11 -0.48 0.00 -0.01 -0.03 45 1 0.09 -0.01 -0.06 -0.47 0.04 0.32 -0.02 -0.01 0.01 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 52 1 0.00 -0.01 0.01 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 0.01 0.00 54 1 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 55 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 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 -0.01 -0.02 -0.01 63 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 64 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 0.02 -0.02 65 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 6 -0.02 0.00 -0.05 -0.01 0.00 -0.01 0.05 0.03 -0.01 67 1 -0.11 -0.10 0.66 -0.02 -0.04 0.11 0.04 0.25 0.10 68 1 0.57 -0.24 0.25 0.11 -0.02 0.06 -0.25 -0.52 -0.30 69 1 -0.19 0.13 -0.06 0.00 0.03 -0.03 -0.52 -0.23 0.42 166 167 168 A A A Frequencies -- 1528.9352 1540.1909 1697.9152 Red. masses -- 1.0503 1.0513 8.0426 Frc consts -- 1.4466 1.4694 13.6608 IR Inten -- 10.7673 20.5909 59.2390 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 -0.14 -0.07 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 0.06 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.06 -0.54 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 0.20 0.00 0.15 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.31 -0.06 0.41 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.02 -0.09 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 -0.02 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 -0.03 -0.04 -0.04 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.08 17 8 -0.01 -0.01 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 0.01 0.01 0.01 19 6 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.43 -0.40 0.00 0.00 -0.01 0.00 0.04 -0.02 21 1 0.52 -0.15 -0.47 0.01 0.00 0.00 0.05 0.02 0.00 22 1 -0.02 -0.34 0.15 -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 0.03 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 32 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 -0.05 -0.04 0.00 0.00 0.00 43 1 0.00 0.01 -0.01 -0.36 0.03 -0.18 0.00 0.00 0.00 44 1 0.00 0.00 -0.02 0.31 0.00 0.47 0.00 0.00 0.00 45 1 -0.01 -0.01 0.01 0.04 0.68 0.22 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 0.01 -0.01 -0.02 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1801.0781 1808.9247 1826.5970 Red. masses -- 12.2533 11.9231 12.7082 Frc consts -- 23.4190 22.9870 24.9816 IR Inten -- 505.5003 248.3183 234.2981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -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 0.04 9 1 -0.05 -0.03 0.04 -0.02 -0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 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 -0.02 -0.02 16 6 0.06 0.04 0.01 0.03 0.02 0.00 0.66 0.47 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 18 8 -0.04 -0.03 0.00 -0.02 -0.01 0.00 -0.43 -0.31 -0.02 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 -0.01 0.00 -0.01 0.01 0.09 0.02 21 1 0.02 0.01 0.00 0.01 0.00 0.00 0.06 0.02 0.05 22 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.08 0.09 -0.04 23 6 -0.05 0.01 0.01 -0.02 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 28 1 0.01 0.10 0.02 0.00 0.05 0.01 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 0.00 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 0.72 -0.09 -0.07 0.32 -0.03 -0.03 -0.08 0.01 0.01 40 8 -0.04 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 41 8 -0.46 0.06 0.04 -0.20 0.03 0.02 0.05 -0.01 0.00 42 6 -0.03 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 43 1 0.13 0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.00 44 1 0.05 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 45 1 0.09 0.02 -0.05 0.05 0.00 -0.04 -0.01 0.00 0.01 46 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 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 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.05 -0.06 -0.06 -0.12 0.14 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 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 54 1 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -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 0.00 0.00 0.01 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 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 63 6 0.13 -0.30 0.04 -0.28 0.66 -0.09 0.00 0.00 0.00 64 8 -0.01 0.02 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 65 8 -0.09 0.19 -0.02 0.19 -0.42 0.05 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 -0.05 0.01 0.03 0.11 -0.02 0.00 0.00 0.00 68 1 0.02 -0.03 -0.02 -0.04 0.06 0.04 0.00 0.00 0.00 69 1 0.02 -0.05 0.03 -0.04 0.10 -0.07 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3003.6230 3056.8663 3060.8637 Red. masses -- 1.0812 1.0861 1.0845 Frc consts -- 5.7469 5.9794 5.9864 IR Inten -- 15.1467 12.6378 26.4743 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 0.00 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 -0.03 -0.01 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.08 0.97 0.20 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 -0.08 0.02 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 -0.37 -0.02 0.92 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.01 0.00 -0.21 0.90 -0.22 0.01 -0.03 0.01 30 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 31 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.01 0.00 0.01 -0.13 -0.09 0.23 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 0.01 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 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 -0.02 0.04 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 0.00 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 -- 3067.4016 3070.8953 3077.9290 Red. masses -- 1.0866 1.0330 1.0864 Frc consts -- 6.0238 5.7394 6.0638 IR Inten -- 19.3507 26.8485 33.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 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 0.01 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 0.03 0.02 -0.07 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 29 1 0.01 -0.04 0.01 0.00 0.01 0.00 0.06 -0.27 0.06 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 -0.02 0.01 0.01 -0.03 -0.43 -0.31 0.80 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 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 0.04 -0.01 -0.02 0.00 0.00 0.00 43 1 0.01 -0.02 -0.03 -0.19 0.45 0.59 -0.01 0.01 0.02 44 1 0.00 0.02 0.00 -0.10 -0.44 0.08 0.00 -0.02 0.00 45 1 0.01 -0.01 0.02 -0.19 0.13 -0.38 -0.01 0.00 -0.01 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 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.02 0.03 -0.07 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 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 52 1 0.15 -0.20 -0.21 0.01 -0.01 -0.01 0.00 0.00 0.00 53 1 0.25 -0.34 0.84 0.01 -0.01 0.04 0.00 -0.01 0.02 54 1 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.04 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 -0.02 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 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 178 179 180 A A A Frequencies -- 3081.0613 3083.3525 3084.8696 Red. masses -- 1.0880 1.0320 1.0856 Frc consts -- 6.0851 5.7804 6.0870 IR Inten -- 25.2254 24.8206 16.5987 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 -0.02 -0.06 0.05 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 0.03 0.01 0.03 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.26 0.74 -0.60 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 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 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.41 -0.12 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.36 -0.33 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.24 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.04 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 0.01 -0.03 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 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.43 0.57 0.60 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.09 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.11 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 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.01 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 0.00 181 182 183 A A A Frequencies -- 3085.8744 3087.6912 3092.5250 Red. masses -- 1.0866 1.0835 1.0285 Frc consts -- 6.0966 6.0861 5.7954 IR Inten -- 16.5355 5.9237 35.7737 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 -0.01 -0.02 0.01 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 -0.01 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 -0.01 -0.01 -0.08 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 0.00 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 0.09 0.08 0.99 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.05 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 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 -0.01 -0.02 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 0.01 0.01 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 -0.05 -0.06 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 0.54 0.76 -0.35 0.03 0.05 -0.02 52 1 -0.01 0.01 0.01 -0.03 0.04 0.04 0.00 0.01 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.02 -0.03 0.01 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 0.00 0.00 0.00 0.01 -0.04 0.02 67 1 0.00 0.00 0.00 0.04 0.00 0.00 -0.56 0.05 -0.07 68 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.31 0.13 -0.53 69 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.16 0.30 0.39 184 185 186 A A A Frequencies -- 3128.3244 3136.5245 3157.3129 Red. masses -- 1.0882 1.0877 1.1025 Frc consts -- 6.2745 6.3048 6.4754 IR Inten -- 27.8632 8.9846 30.6456 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 -0.06 -0.01 -0.06 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 0.68 0.16 0.71 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.03 0.03 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 0.04 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 -0.02 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.14 0.34 0.47 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.70 -0.16 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.12 0.25 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.05 0.07 0.08 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 -0.15 0.97 -0.10 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 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 0.00 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 0.00 187 188 189 A A A Frequencies -- 3163.7843 3174.3655 3176.0300 Red. masses -- 1.1050 1.0865 1.1083 Frc consts -- 6.5167 6.4507 6.5866 IR Inten -- 24.2371 4.6454 19.8339 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 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.28 -0.50 0.43 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.21 0.61 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 -0.07 0.02 -0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.02 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 0.01 0.01 0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.80 -0.23 0.55 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.01 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 -0.01 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 0.07 0.00 -0.06 67 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.61 0.05 -0.09 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.15 0.63 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.14 0.17 190 191 192 A A A Frequencies -- 3189.0735 3189.4526 3190.0322 Red. masses -- 1.1060 1.0887 1.1069 Frc consts -- 6.6275 6.5253 6.6364 IR Inten -- 3.5886 6.8410 20.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 0.01 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.80 -0.22 -0.23 21 1 0.00 0.01 -0.01 0.01 -0.01 0.01 0.16 -0.31 0.29 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.05 -0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.05 -0.07 0.01 -0.02 0.03 0.00 0.00 0.00 43 1 -0.04 0.11 0.12 0.02 -0.04 -0.05 0.00 0.00 0.00 44 1 -0.10 -0.44 0.08 0.04 0.18 -0.03 0.00 -0.02 0.00 45 1 0.34 -0.24 0.65 -0.14 0.10 -0.27 0.01 -0.01 0.03 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 0.02 -0.03 0.01 0.04 -0.06 0.03 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.02 0.03 -0.01 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 -0.02 -0.01 0.02 -0.04 0.00 0.00 0.00 54 1 -0.19 0.30 -0.15 -0.45 0.72 -0.35 0.01 -0.02 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 -0.01 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 -0.02 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 -0.01 -0.01 -0.02 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3192.4179 3235.1853 3599.1616 Red. masses -- 1.1086 1.0912 1.0665 Frc consts -- 6.6566 6.7292 8.1399 IR Inten -- 14.0365 0.1559 275.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.00 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 0.02 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.98 0.02 -0.19 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 0.84 -0.43 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 0.02 -0.02 -0.08 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.01 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 0.02 -0.02 0.01 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 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.07 0.27 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 0.06 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.53 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.10 0.04 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.25 -0.47 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3616.0825 3644.9611 3660.3367 Red. masses -- 1.0660 1.0650 1.0643 Frc consts -- 8.2123 8.3362 8.4016 IR Inten -- 185.5709 157.6018 57.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 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 -0.03 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 0.02 -0.01 0.00 0.00 0.00 0.00 36 1 0.07 -0.04 0.00 -0.27 0.14 -0.01 0.01 0.00 0.00 37 8 0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.29 0.23 0.92 0.01 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 -0.01 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 0.02 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 -0.05 0.03 58 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.87 -0.49 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 0.01 0.00 0.00 -0.01 61 8 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 62 1 -0.02 -0.01 0.04 -0.40 -0.21 0.84 0.01 0.00 -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 0.00 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 -- 3714.1315 3741.8654 3777.1774 Red. masses -- 1.0657 1.0665 1.0673 Frc consts -- 8.6613 8.7978 8.9716 IR Inten -- 22.1915 11.7889 52.1263 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 0.01 -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 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.71 0.23 0.66 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 -0.11 0.81 -0.57 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 0.00 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 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 53 1 0.00 0.00 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 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.09 0.96 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 -- 9214.58019******************** X 0.99980 -0.01102 -0.01654 Y 0.01512 -0.11849 0.99284 Z 0.01290 0.99289 0.11830 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00940 0.00226 0.00222 Rotational constants (GHZ): 0.19586 0.04710 0.04618 Zero-point vibrational energy 1435604.1 (Joules/Mol) 343.11762 (Kcal/Mol) Warning -- explicit consideration of 65 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.60 31.54 32.79 43.64 62.25 (Kelvin) 67.37 72.75 81.58 102.06 111.77 121.57 124.62 131.42 139.81 160.05 168.35 172.12 176.66 184.15 192.32 202.41 215.37 229.26 235.41 241.58 260.08 270.91 289.29 296.55 306.68 318.49 327.91 340.75 349.70 370.58 391.52 399.30 411.17 421.87 433.42 465.70 477.21 484.39 491.51 502.77 529.14 534.90 549.52 570.63 633.55 646.31 654.87 659.12 675.03 701.64 718.84 729.43 730.77 762.07 773.46 788.06 809.89 849.96 856.43 870.45 894.67 926.38 933.30 947.64 964.35 979.62 994.20 1017.54 1055.13 1091.51 1114.53 1124.64 1136.24 1162.87 1182.78 1205.73 1219.92 1228.00 1239.47 1251.60 1288.13 1310.46 1323.93 1344.53 1350.21 1366.81 1375.97 1456.52 1471.89 1486.11 1493.30 1511.78 1516.22 1545.53 1545.86 1555.20 1566.73 1572.94 1576.59 1580.25 1587.90 1600.53 1607.34 1618.14 1626.20 1646.97 1649.77 1651.70 1677.01 1695.01 1697.43 1704.07 1715.92 1719.05 1734.43 1744.31 1754.83 1783.16 1794.12 1809.32 1834.80 1841.43 1862.05 1871.58 1890.61 1897.80 1901.88 1913.07 1913.51 1921.82 1926.23 1928.29 1930.74 1947.83 1960.49 1964.51 1967.17 1990.62 1996.60 2008.99 2020.93 2025.10 2029.00 2041.45 2046.90 2053.34 2061.94 2077.41 2079.19 2088.65 2092.08 2128.90 2132.03 2153.79 2165.08 2180.84 2182.22 2191.13 2191.88 2197.48 2199.79 2215.99 2442.92 2591.35 2602.64 2628.06 4321.54 4398.14 4403.89 4413.30 4418.33 4428.45 4432.95 4436.25 4438.43 4439.88 4442.49 4449.45 4500.96 4512.75 4542.66 4551.97 4567.20 4569.59 4588.36 4588.91 4589.74 4593.17 4654.70 5178.38 5202.73 5244.28 5266.40 5343.80 5383.70 5434.51 Zero-point correction= 0.546793 (Hartree/Particle) Thermal correction to Energy= 0.586006 Thermal correction to Enthalpy= 0.586950 Thermal correction to Gibbs Free Energy= 0.473348 Sum of electronic and zero-point Energies= -2171.614558 Sum of electronic and thermal Energies= -2171.575345 Sum of electronic and thermal Enthalpies= -2171.574401 Sum of electronic and thermal Free Energies= -2171.688003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.724 145.972 239.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.865 Vibrational 365.947 140.010 156.324 Vibration 1 0.593 1.987 7.501 Vibration 2 0.593 1.985 6.452 Vibration 3 0.593 1.985 6.375 Vibration 4 0.594 1.984 5.808 Vibration 5 0.595 1.980 5.104 Vibration 6 0.595 1.979 4.947 Vibration 7 0.595 1.977 4.795 Vibration 8 0.596 1.975 4.569 Vibration 9 0.598 1.968 4.127 Vibration 10 0.599 1.964 3.949 Vibration 11 0.601 1.960 3.784 Vibration 12 0.601 1.959 3.735 Vibration 13 0.602 1.955 3.631 Vibration 14 0.603 1.951 3.510 Vibration 15 0.607 1.940 3.247 Vibration 16 0.608 1.935 3.149 Vibration 17 0.609 1.933 3.106 Vibration 18 0.610 1.930 3.056 Vibration 19 0.611 1.925 2.976 Vibration 20 0.613 1.920 2.893 Vibration 21 0.615 1.913 2.795 Vibration 22 0.618 1.903 2.676 Vibration 23 0.621 1.892 2.558 Vibration 24 0.623 1.887 2.508 Vibration 25 0.625 1.882 2.459 Vibration 26 0.630 1.866 2.321 Vibration 27 0.633 1.856 2.245 Vibration 28 0.638 1.838 2.123 Vibration 29 0.641 1.831 2.078 Vibration 30 0.644 1.821 2.017 Vibration 31 0.648 1.809 1.948 Vibration 32 0.651 1.798 1.895 Vibration 33 0.656 1.784 1.827 Vibration 34 0.659 1.774 1.780 Vibration 35 0.667 1.750 1.678 Vibration 36 0.675 1.725 1.583 Vibration 37 0.679 1.715 1.549 Vibration 38 0.684 1.700 1.499 Vibration 39 0.688 1.686 1.455 Vibration 40 0.693 1.671 1.410 Vibration 41 0.708 1.628 1.291 Vibration 42 0.714 1.612 1.252 Vibration 43 0.717 1.602 1.228 Vibration 44 0.721 1.592 1.205 Vibration 45 0.727 1.576 1.169 Vibration 46 0.740 1.539 1.089 Vibration 47 0.743 1.530 1.072 Vibration 48 0.751 1.509 1.031 Vibration 49 0.763 1.477 0.975 Vibration 50 0.800 1.382 0.826 Vibration 51 0.808 1.363 0.798 Vibration 52 0.813 1.349 0.780 Vibration 53 0.816 1.343 0.772 Vibration 54 0.826 1.318 0.740 Vibration 55 0.844 1.277 0.690 Vibration 56 0.855 1.251 0.659 Vibration 57 0.862 1.235 0.641 Vibration 58 0.863 1.232 0.639 Vibration 59 0.885 1.184 0.588 Vibration 60 0.893 1.167 0.571 Vibration 61 0.903 1.145 0.549 Vibration 62 0.919 1.112 0.518 Vibration 63 0.948 1.051 0.466 Vibration 64 0.953 1.042 0.458 Vibration 65 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.188625-217 -217.724402 -501.328962 Total V=0 0.605707D+34 33.782263 77.786535 Vib (Bot) 0.838316-234 -234.076592 -538.981272 Vib (Bot) 1 0.160282D+02 1.204884 2.774349 Vib (Bot) 2 0.944933D+01 0.975401 2.245944 Vib (Bot) 3 0.908895D+01 0.958514 2.207060 Vib (Bot) 4 0.682640D+01 0.834192 1.920797 Vib (Bot) 5 0.478107D+01 0.679525 1.564664 Vib (Bot) 6 0.441648D+01 0.645076 1.485342 Vib (Bot) 7 0.408795D+01 0.611506 1.408045 Vib (Bot) 8 0.364354D+01 0.561524 1.292956 Vib (Bot) 9 0.290703D+01 0.463449 1.067131 Vib (Bot) 10 0.265205D+01 0.423581 0.975332 Vib (Bot) 11 0.243567D+01 0.386618 0.890221 Vib (Bot) 12 0.237510D+01 0.375682 0.865040 Vib (Bot) 13 0.225046D+01 0.352271 0.811133 Vib (Bot) 14 0.211315D+01 0.324931 0.748180 Vib (Bot) 15 0.184067D+01 0.264977 0.610131 Vib (Bot) 16 0.174767D+01 0.242461 0.558286 Vib (Bot) 17 0.170836D+01 0.232579 0.535534 Vib (Bot) 18 0.166325D+01 0.220958 0.508774 Vib (Bot) 19 0.159359D+01 0.202378 0.465992 Vib (Bot) 20 0.152374D+01 0.182912 0.421171 Vib (Bot) 21 0.144506D+01 0.159885 0.368148 Vib (Bot) 22 0.135470D+01 0.131843 0.303581 Vib (Bot) 23 0.126897D+01 0.103452 0.238206 Vib (Bot) 24 0.123420D+01 0.091386 0.210423 Vib (Bot) 25 0.120107D+01 0.079567 0.183210 Vib (Bot) 26 0.111084D+01 0.045652 0.105117 Vib (Bot) 27 0.106357D+01 0.026767 0.061633 Vib (Bot) 28 0.991272D+00 -0.003807 -0.008767 Vib (Bot) 29 0.965101D+00 -0.015427 -0.035522 Vib (Bot) 30 0.930613D+00 -0.031231 -0.071912 Vib (Bot) 31 0.893066D+00 -0.049117 -0.113095 Vib (Bot) 32 0.864999D+00 -0.062985 -0.145027 Vib (Bot) 33 0.829114D+00 -0.081386 -0.187398 Vib (Bot) 34 0.805618D+00 -0.093871 -0.216146 Vib (Bot) 35 0.754994D+00 -0.122057 -0.281046 Vib (Bot) 36 0.709432D+00 -0.149089 -0.343291 Vib (Bot) 37 0.693666D+00 -0.158850 -0.365765 Vib (Bot) 38 0.670701D+00 -0.173471 -0.399432 Vib (Bot) 39 0.651039D+00 -0.186393 -0.429186 Vib (Bot) 40 0.630875D+00 -0.200057 -0.460648 Vib (Bot) 41 0.579492D+00 -0.236953 -0.545604 Vib (Bot) 42 0.562752D+00 -0.249683 -0.574916 Vib (Bot) 43 0.552699D+00 -0.257511 -0.592942 Vib (Bot) 44 0.542991D+00 -0.265207 -0.610663 Vib (Bot) 45 0.528179D+00 -0.277219 -0.638321 Vib (Bot) 46 0.495785D+00 -0.304707 -0.701614 Vib (Bot) 47 0.489104D+00 -0.310599 -0.715181 Vib (Bot) 48 0.472750D+00 -0.325368 -0.749188 Vib (Bot) 49 0.450513D+00 -0.346293 -0.797369 Vib (Bot) 50 0.392478D+00 -0.406185 -0.935275 Vib (Bot) 51 0.382000D+00 -0.417937 -0.962335 Vib (Bot) 52 0.375184D+00 -0.425756 -0.980339 Vib (Bot) 53 0.371861D+00 -0.429619 -0.989235 Vib (Bot) 54 0.359769D+00 -0.443976 -1.022292 Vib (Bot) 55 0.340691D+00 -0.467639 -1.076779 Vib (Bot) 56 0.329069D+00 -0.482713 -1.111488 Vib (Bot) 57 0.322168D+00 -0.491918 -1.132682 Vib (Bot) 58 0.321311D+00 -0.493075 -1.135347 Vib (Bot) 59 0.302038D+00 -0.519939 -1.197203 Vib (Bot) 60 0.295391D+00 -0.529603 -1.219455 Vib (Bot) 61 0.287138D+00 -0.541910 -1.247793 Vib (Bot) 62 0.275326D+00 -0.560153 -1.289801 Vib (Bot) 63 0.255162D+00 -0.593184 -1.365857 Vib (Bot) 64 0.252078D+00 -0.598466 -1.378018 Vib (Bot) 65 0.245545D+00 -0.609870 -1.404276 Vib (V=0) 0.269198D+18 17.430072 40.134224 Vib (V=0) 1 0.165360D+02 1.218430 2.805539 Vib (V=0) 2 0.996255D+01 0.998370 2.298833 Vib (V=0) 3 0.960270D+01 0.982393 2.262044 Vib (V=0) 4 0.734468D+01 0.865973 1.993977 Vib (V=0) 5 0.530714D+01 0.724861 1.669053 Vib (V=0) 6 0.494469D+01 0.694139 1.598314 Vib (V=0) 7 0.461842D+01 0.664493 1.530052 Vib (V=0) 8 0.417769D+01 0.620936 1.429758 Vib (V=0) 9 0.344971D+01 0.537783 1.238291 Vib (V=0) 10 0.319877D+01 0.504983 1.162766 Vib (V=0) 11 0.298646D+01 0.475157 1.094088 Vib (V=0) 12 0.292716D+01 0.466446 1.074033 Vib (V=0) 13 0.280533D+01 0.447984 1.031522 Vib (V=0) 14 0.267150D+01 0.426755 0.982640 Vib (V=0) 15 0.240737D+01 0.381544 0.878537 Vib (V=0) 16 0.231779D+01 0.365074 0.840615 Vib (V=0) 17 0.228003D+01 0.357940 0.824187 Vib (V=0) 18 0.223678D+01 0.349623 0.805037 Vib (V=0) 19 0.217019D+01 0.336498 0.774816 Vib (V=0) 20 0.210368D+01 0.322980 0.743689 Vib (V=0) 21 0.202911D+01 0.307306 0.707599 Vib (V=0) 22 0.194403D+01 0.288702 0.664762 Vib (V=0) 23 0.186392D+01 0.270428 0.622684 Vib (V=0) 24 0.183163D+01 0.262839 0.605209 Vib (V=0) 25 0.180098D+01 0.255510 0.588333 Vib (V=0) 26 0.171818D+01 0.235069 0.541267 Vib (V=0) 27 0.167524D+01 0.224077 0.515956 Vib (V=0) 28 0.161023D+01 0.206889 0.476380 Vib (V=0) 29 0.158693D+01 0.200558 0.461802 Vib (V=0) 30 0.155643D+01 0.192129 0.442393 Vib (V=0) 31 0.152351D+01 0.182844 0.421015 Vib (V=0) 32 0.149911D+01 0.175834 0.404872 Vib (V=0) 33 0.146821D+01 0.166788 0.384044 Vib (V=0) 34 0.144817D+01 0.160819 0.370298 Vib (V=0) 35 0.140555D+01 0.147845 0.340427 Vib (V=0) 36 0.136792D+01 0.136062 0.313295 Vib (V=0) 37 0.135509D+01 0.131967 0.303865 Vib (V=0) 38 0.133656D+01 0.125990 0.290102 Vib (V=0) 39 0.132088D+01 0.120865 0.278302 Vib (V=0) 40 0.130499D+01 0.115606 0.266192 Vib (V=0) 41 0.126538D+01 0.102222 0.235375 Vib (V=0) 42 0.125279D+01 0.097878 0.225372 Vib (V=0) 43 0.124530D+01 0.095275 0.219379 Vib (V=0) 44 0.123813D+01 0.092767 0.213604 Vib (V=0) 45 0.122731D+01 0.088953 0.204821 Vib (V=0) 46 0.120413D+01 0.080674 0.185759 Vib (V=0) 47 0.119944D+01 0.078980 0.181858 Vib (V=0) 48 0.118811D+01 0.074856 0.172362 Vib (V=0) 49 0.117302D+01 0.069307 0.159585 Vib (V=0) 50 0.113564D+01 0.055241 0.127197 Vib (V=0) 51 0.112922D+01 0.052780 0.121531 Vib (V=0) 52 0.112511D+01 0.051195 0.117881 Vib (V=0) 53 0.112312D+01 0.050427 0.116112 Vib (V=0) 54 0.111598D+01 0.047657 0.109735 Vib (V=0) 55 0.110504D+01 0.043377 0.099879 Vib (V=0) 56 0.109857D+01 0.040828 0.094010 Vib (V=0) 57 0.109480D+01 0.039337 0.090576 Vib (V=0) 58 0.109434D+01 0.039152 0.090152 Vib (V=0) 59 0.108415D+01 0.035088 0.080793 Vib (V=0) 60 0.108074D+01 0.033720 0.077644 Vib (V=0) 61 0.107658D+01 0.032048 0.073792 Vib (V=0) 62 0.107079D+01 0.029705 0.068399 Vib (V=0) 63 0.106134D+01 0.025856 0.059536 Vib (V=0) 64 0.105995D+01 0.025285 0.058221 Vib (V=0) 65 0.105704D+01 0.024091 0.055471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.420494D+08 7.623760 17.554355 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008389 0.000002206 0.000006784 2 6 0.000000942 -0.000002215 0.000008758 3 6 -0.000001657 -0.000005018 -0.000000452 4 6 0.000002105 -0.000001720 0.000000450 5 6 0.000002017 0.000001387 -0.000001029 6 1 0.000001744 0.000002537 0.000001977 7 1 -0.000000640 -0.000003285 0.000001098 8 1 -0.000001056 -0.000002910 0.000001555 9 1 0.000002779 -0.000002586 0.000002540 10 8 -0.000003343 -0.000001922 -0.000008276 11 8 0.000003598 0.000005072 0.000010757 12 8 -0.000003498 0.000002062 0.000001730 13 1 -0.000002192 -0.000001107 -0.000001989 14 8 0.000001937 -0.000003134 -0.000002900 15 1 0.000000364 -0.000001444 0.000001407 16 6 0.000017088 -0.000011026 -0.000008243 17 8 -0.000009737 0.000001654 0.000003001 18 8 -0.000004515 0.000004932 0.000002553 19 6 0.000000655 0.000003483 0.000005503 20 1 0.000000792 -0.000001393 -0.000001411 21 1 0.000000179 0.000000587 -0.000000494 22 1 -0.000002659 -0.000000747 0.000002099 23 6 -0.000003295 -0.000009369 0.000015746 24 6 0.000000973 -0.000000070 0.000009296 25 6 -0.000016644 -0.000005455 0.000024308 26 6 0.000003082 -0.000013493 0.000000019 27 6 0.000001105 0.000005006 -0.000009866 28 1 0.000001492 0.000001966 -0.000000863 29 1 -0.000000211 -0.000002302 -0.000003784 30 1 -0.000001274 0.000003983 -0.000004108 31 1 0.000001939 0.000002779 -0.000001732 32 1 -0.000003638 -0.000002796 0.000001682 33 8 -0.000002775 0.000002040 -0.000006092 34 8 0.000001772 0.000003802 -0.000011981 35 8 0.000016293 0.000000640 -0.000017630 36 1 0.000008283 0.000004941 -0.000000784 37 8 0.000011122 0.000009764 -0.000002206 38 1 0.000001814 -0.000004114 -0.000001531 39 6 0.000003217 0.000001504 -0.000022423 40 8 -0.000008752 0.000003842 0.000006326 41 8 0.000002383 0.000008312 0.000009501 42 6 0.000006530 -0.000001136 0.000002603 43 1 -0.000001283 -0.000000633 -0.000001615 44 1 -0.000003083 0.000000579 0.000001881 45 1 -0.000000661 0.000000980 0.000006965 46 6 -0.000013075 0.000006196 0.000000367 47 6 -0.000000112 0.000005078 0.000004303 48 6 0.000009056 -0.000007073 -0.000004063 49 6 -0.000005734 -0.000001539 -0.000000148 50 6 -0.000000153 -0.000002344 0.000001298 51 1 0.000000487 0.000000426 0.000000213 52 1 -0.000005540 0.000002424 -0.000003559 53 1 -0.000002596 0.000004185 -0.000003590 54 1 0.000002953 -0.000001576 0.000001522 55 1 -0.000001823 0.000001391 0.000005368 56 8 -0.000003353 -0.000014585 0.000001106 57 8 0.000012576 -0.000004692 0.000004411 58 1 -0.000005746 0.000001565 -0.000001905 59 8 -0.000005515 0.000006209 -0.000012522 60 1 0.000000214 0.000004754 0.000001428 61 8 -0.000003500 0.000001023 -0.000008188 62 1 -0.000004233 0.000002280 0.000003744 63 6 0.000037625 0.000016723 0.000005922 64 8 -0.000005523 -0.000006626 -0.000001263 65 8 -0.000017883 -0.000007418 -0.000004597 66 6 -0.000006794 0.000003240 -0.000005156 67 1 0.000003081 0.000000209 -0.000001575 68 1 -0.000000168 -0.000002781 0.000000367 69 1 0.000000855 -0.000003256 -0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037625 RMS 0.000006533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Feb 4 18:22:41 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 0.000035372 RMS 0.000005490 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 --- 0.00119 0.00148 0.00170 0.00210 0.00227 Eigenvalues --- 0.00230 0.00260 0.00276 0.00301 0.00448 Eigenvalues --- 0.00481 0.00545 0.00567 0.00578 0.00645 Eigenvalues --- 0.00864 0.00885 0.00918 0.01063 0.01158 Eigenvalues --- 0.01220 0.01355 0.01376 0.01498 0.01671 Eigenvalues --- 0.01992 0.02146 0.02327 0.02395 0.02830 Eigenvalues --- 0.03083 0.03319 0.03662 0.03902 0.04152 Eigenvalues --- 0.04224 0.04330 0.04477 0.04689 0.04770 Eigenvalues --- 0.04993 0.05057 0.05151 0.05240 0.05363 Eigenvalues --- 0.05437 0.05540 0.05676 0.05727 0.05965 Eigenvalues --- 0.06020 0.06149 0.06205 0.06507 0.06538 Eigenvalues --- 0.06578 0.06676 0.06764 0.07009 0.07099 Eigenvalues --- 0.07127 0.07251 0.07321 0.07532 0.07726 Eigenvalues --- 0.07926 0.07937 0.08403 0.08589 0.08705 Eigenvalues --- 0.08741 0.08749 0.08981 0.09018 0.09158 Eigenvalues --- 0.09495 0.09558 0.09791 0.11085 0.11383 Eigenvalues --- 0.12261 0.12730 0.12930 0.13047 0.13206 Eigenvalues --- 0.13398 0.13826 0.14370 0.14571 0.14899 Eigenvalues --- 0.15627 0.15791 0.16142 0.16286 0.16776 Eigenvalues --- 0.16868 0.17454 0.17643 0.17709 0.17874 Eigenvalues --- 0.18087 0.18326 0.18419 0.18723 0.18851 Eigenvalues --- 0.19232 0.19332 0.19353 0.19418 0.19492 Eigenvalues --- 0.19554 0.19666 0.20064 0.20215 0.20589 Eigenvalues --- 0.20907 0.21015 0.21262 0.21301 0.21535 Eigenvalues --- 0.21827 0.22405 0.22616 0.22763 0.23505 Eigenvalues --- 0.23852 0.24012 0.24413 0.24801 0.24997 Eigenvalues --- 0.25717 0.26321 0.26854 0.27807 0.28455 Eigenvalues --- 0.28692 0.28851 0.29101 0.30109 0.30413 Eigenvalues --- 0.30826 0.31849 0.31900 0.32383 0.32619 Eigenvalues --- 0.32842 0.32893 0.33205 0.33412 0.33482 Eigenvalues --- 0.33555 0.33786 0.33821 0.33860 0.34186 Eigenvalues --- 0.34264 0.34478 0.34518 0.34566 0.34645 Eigenvalues --- 0.34750 0.34879 0.35022 0.35186 0.35231 Eigenvalues --- 0.35670 0.36294 0.36435 0.36589 0.36715 Eigenvalues --- 0.36735 0.36784 0.36923 0.36966 0.37072 Eigenvalues --- 0.38172 0.38527 0.38588 0.39920 0.40496 Eigenvalues --- 0.41321 0.42001 0.42518 0.42898 0.47320 Eigenvalues --- 0.47473 0.48300 0.49039 0.49062 0.49290 Eigenvalues --- 0.49758 0.50383 0.51280 0.55409 0.56498 Eigenvalues --- 0.64357 0.67597 0.71127 0.86992 0.87902 Eigenvalues --- 0.89487 Angle between quadratic step and forces= 75.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026554 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.48D-03 DCOld= 1.00D+10 DXMaxT= 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 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R2 2.58803 0.00000 0.00000 0.00000 0.00000 2.58804 R3 2.85386 0.00000 0.00000 0.00000 0.00000 2.85386 R4 2.89329 0.00000 0.00000 0.00000 0.00000 2.89328 R5 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R6 2.72441 0.00001 0.00000 0.00003 0.00003 2.72445 R7 2.63220 0.00001 0.00000 0.00001 0.00001 2.63221 R8 2.91334 0.00000 0.00000 -0.00002 -0.00002 2.91332 R9 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R10 2.69155 0.00000 0.00000 -0.00002 -0.00002 2.69153 R11 2.84076 0.00000 0.00000 0.00000 0.00000 2.84076 R12 2.07009 0.00000 0.00000 0.00001 0.00001 2.07009 R13 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R14 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R15 2.70986 0.00002 0.00000 0.00004 0.00004 2.70991 R16 1.83847 0.00000 0.00000 0.00000 0.00000 1.83848 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54451 0.00000 0.00000 -0.00001 -0.00001 2.54451 R19 2.28464 0.00000 0.00000 0.00000 0.00000 2.28465 R20 2.72098 0.00000 0.00000 0.00002 0.00002 2.72100 R21 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R22 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R23 2.06582 0.00000 0.00000 0.00001 0.00001 2.06583 R24 2.89316 0.00000 0.00000 -0.00002 -0.00002 2.89315 R25 2.08364 0.00000 0.00000 0.00001 0.00001 2.08366 R26 2.70501 -0.00001 0.00000 -0.00002 -0.00002 2.70498 R27 2.91287 0.00001 0.00000 0.00003 0.00003 2.91290 R28 2.90148 -0.00001 0.00000 0.00001 0.00001 2.90150 R29 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R30 2.67785 0.00000 0.00000 0.00000 0.00000 2.67785 R31 2.70571 -0.00002 0.00000 -0.00001 -0.00001 2.70569 R32 2.93627 -0.00001 0.00000 -0.00004 -0.00004 2.93623 R33 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R34 2.69012 0.00003 0.00000 0.00007 0.00007 2.69019 R35 2.93395 0.00001 0.00000 0.00002 0.00002 2.93397 R36 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R37 2.65865 -0.00001 0.00000 -0.00003 -0.00003 2.65862 R38 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R39 2.71457 -0.00001 0.00000 -0.00002 -0.00002 2.71455 R40 1.84767 0.00001 0.00000 0.00002 0.00002 1.84769 R41 1.84827 0.00000 0.00000 -0.00001 -0.00001 1.84826 R42 2.52313 0.00000 0.00000 -0.00001 -0.00001 2.52312 R43 2.29688 0.00000 0.00000 0.00000 0.00000 2.29688 R44 2.72375 0.00000 0.00000 0.00002 0.00002 2.72378 R45 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R46 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R47 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R48 2.90811 -0.00001 0.00000 0.00000 0.00000 2.90811 R49 2.06921 0.00000 0.00000 0.00000 0.00000 2.06922 R50 2.68577 0.00001 0.00000 0.00003 0.00003 2.68580 R51 2.90394 -0.00001 0.00000 -0.00003 -0.00003 2.90391 R52 2.92765 0.00002 0.00000 0.00007 0.00007 2.92771 R53 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R54 2.70697 0.00000 0.00000 0.00000 0.00000 2.70697 R55 2.62556 0.00000 0.00000 0.00001 0.00001 2.62558 R56 2.90467 0.00000 0.00000 0.00001 0.00001 2.90467 R57 2.07015 0.00000 0.00000 -0.00001 -0.00001 2.07014 R58 2.71832 0.00001 0.00000 0.00003 0.00003 2.71835 R59 2.96954 -0.00001 0.00000 0.00000 0.00000 2.96954 R60 2.06987 0.00000 0.00000 0.00001 0.00001 2.06988 R61 2.69901 0.00000 0.00000 0.00000 0.00000 2.69901 R62 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05392 R63 1.84365 0.00000 0.00000 0.00001 0.00001 1.84366 R64 1.82976 0.00000 0.00000 -0.00001 -0.00001 1.82975 R65 1.84604 0.00001 0.00000 0.00002 0.00002 1.84606 R66 2.52606 0.00000 0.00000 0.00000 0.00000 2.52606 R67 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R68 2.72314 0.00000 0.00000 -0.00001 -0.00001 2.72313 R69 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R70 2.06284 0.00000 0.00000 0.00000 0.00000 2.06285 R71 2.05908 0.00000 0.00000 0.00000 0.00000 2.05909 A1 2.16953 0.00000 0.00000 0.00002 0.00002 2.16954 A2 2.11577 0.00000 0.00000 0.00000 0.00000 2.11578 A3 1.99677 0.00000 0.00000 -0.00002 -0.00002 1.99675 A4 1.95847 0.00000 0.00000 -0.00002 -0.00002 1.95845 A5 1.90914 0.00000 0.00000 0.00001 0.00001 1.90915 A6 1.87199 0.00001 0.00000 0.00003 0.00003 1.87203 A7 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A8 1.94063 0.00000 0.00000 -0.00003 -0.00003 1.94060 A9 1.91411 0.00000 0.00000 0.00001 0.00001 1.91412 A10 1.90968 0.00000 0.00000 -0.00002 -0.00002 1.90967 A11 1.90822 0.00000 0.00000 -0.00003 -0.00003 1.90820 A12 1.92340 0.00000 0.00000 0.00002 0.00002 1.92343 A13 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A14 1.95608 -0.00001 0.00000 -0.00002 -0.00002 1.95606 A15 1.85809 0.00000 0.00000 0.00004 0.00004 1.85813 A16 1.91540 0.00000 0.00000 -0.00002 -0.00002 1.91538 A17 1.87065 0.00000 0.00000 0.00002 0.00002 1.87067 A18 1.94826 0.00000 0.00000 -0.00002 -0.00002 1.94824 A19 1.92309 0.00000 0.00000 -0.00001 -0.00001 1.92309 A20 1.96364 0.00000 0.00000 0.00002 0.00002 1.96366 A21 1.83922 0.00000 0.00000 0.00002 0.00002 1.83924 A22 2.12866 0.00000 0.00000 -0.00001 -0.00001 2.12865 A23 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A24 2.08907 0.00000 0.00000 0.00001 0.00001 2.08907 A25 2.01025 0.00000 0.00000 0.00002 0.00002 2.01026 A26 2.12482 0.00001 0.00000 0.00000 0.00000 2.12482 A27 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A28 1.88230 0.00000 0.00000 0.00001 0.00001 1.88231 A29 2.07399 0.00001 0.00000 0.00003 0.00003 2.07401 A30 2.10865 0.00000 0.00000 -0.00001 -0.00001 2.10864 A31 2.10053 -0.00001 0.00000 -0.00002 -0.00002 2.10051 A32 2.13195 0.00000 0.00000 -0.00002 -0.00002 2.13193 A33 1.94205 0.00000 0.00000 0.00003 0.00003 1.94207 A34 1.83657 0.00000 0.00000 -0.00002 -0.00002 1.83654 A35 1.94856 0.00000 0.00000 -0.00005 -0.00005 1.94852 A36 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A37 1.90526 0.00000 0.00000 0.00003 0.00003 1.90529 A38 1.90784 0.00000 0.00000 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0.00001 -0.17363 D171 -0.10604 0.00000 0.00000 0.00001 0.00001 -0.10603 D172 1.93418 0.00000 0.00000 -0.00001 -0.00001 1.93417 D173 -2.23026 0.00001 0.00000 0.00000 0.00000 -2.23026 D174 1.86995 0.00000 0.00000 0.00012 0.00012 1.87007 D175 -0.30794 0.00000 0.00000 0.00011 0.00011 -0.30783 D176 -2.38330 0.00000 0.00000 0.00012 0.00012 -2.38318 D177 -0.17152 0.00001 0.00000 0.00017 0.00017 -0.17134 D178 2.97770 -0.00001 0.00000 -0.00017 -0.00017 2.97753 D179 1.35493 0.00000 0.00000 -0.00002 -0.00002 1.35491 D180 -2.85675 0.00000 0.00000 -0.00002 -0.00002 -2.85677 D181 -0.78442 0.00000 0.00000 -0.00001 -0.00001 -0.78443 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.949526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3448 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3695 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5102 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4417 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5417 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0919 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4243 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4299 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.434 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9729 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9702 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3465 -DE/DX = 0.0 ! ! R19 R(16,18) 1.209 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4399 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0895 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0932 -DE/DX = 0.0 ! ! R24 R(23,27) 1.531 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1026 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4314 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5414 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5354 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0959 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4171 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4318 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5538 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0974 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4236 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5526 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4069 -DE/DX = 0.0 ! ! R38 R(27,31) 1.088 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4365 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9777 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9781 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3352 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2155 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4413 -DE/DX = 0.0 ! ! R45 R(42,43) 1.094 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0907 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5389 -DE/DX = 0.0 ! ! R49 R(46,51) 1.095 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4212 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5367 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5492 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0918 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4325 -DE/DX = 0.0 ! ! R55 R(47,57) 1.3894 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5371 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0955 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4385 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5714 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0953 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4283 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0869 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9756 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9683 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9769 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3367 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2139 -DE/DX = 0.0 ! ! R68 R(64,66) 1.441 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0904 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0916 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0896 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.3048 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.2248 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.4065 -DE/DX = 0.0 ! ! A4 A(3,2,9) 112.2121 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.3858 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.2574 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.1156 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.1897 -DE/DX = 0.0 ! ! A9 A(10,2,11) 109.6703 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4168 -DE/DX = 0.0 ! ! A11 A(2,3,6) 109.3331 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.2029 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.2819 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0749 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.4609 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7444 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.1806 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.6271 -DE/DX = 0.0 ! ! A19 A(5,4,7) 110.1851 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5083 -DE/DX = 0.0 ! ! A21 A(7,4,14) 105.3797 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.9632 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3418 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.6948 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.1788 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.7434 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0989 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8478 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.8307 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.8167 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.3516 -DE/DX = 0.0 ! ! A32 A(16,17,19) 122.1516 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.271 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.2274 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6445 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.1552 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1634 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3111 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.8232 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.3016 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.8917 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.6067 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.433 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.7341 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.1326 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.0058 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.143 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0437 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.2696 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.7461 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.2235 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0214 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.2341 -DE/DX = 0.0 ! ! A54 A(26,25,29) 106.8238 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.3329 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.1308 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2354 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.0593 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6608 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.6566 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.4347 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.4455 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.2727 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.053 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4847 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.7553 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.6303 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.537 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.8779 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.8497 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.0958 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.9236 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.3716 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.8217 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.7386 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.4956 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.3413 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.6947 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.5564 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.22 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.5922 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2787 -DE/DX = 0.0 ! ! A83 A(50,46,51) 108.2232 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.1619 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.2965 -DE/DX = 0.0 ! ! A86 A(51,46,56) 110.5556 -DE/DX = 0.0 ! ! A87 A(51,46,63) 103.8451 -DE/DX = 0.0 ! ! A88 A(56,46,63) 114.5116 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.1746 -DE/DX = 0.0 ! ! A90 A(48,47,56) 111.4151 -DE/DX = 0.0 ! ! A91 A(48,47,57) 110.7757 -DE/DX = 0.0 ! ! A92 A(55,47,56) 103.9719 -DE/DX = 0.0 ! ! A93 A(55,47,57) 107.443 -DE/DX = 0.0 ! ! A94 A(56,47,57) 112.7628 -DE/DX = 0.0 ! ! A95 A(47,48,49) 112.6884 -DE/DX = 0.0 ! ! A96 A(47,48,52) 108.0776 -DE/DX = 0.0 ! ! A97 A(47,48,59) 107.3658 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.6773 -DE/DX = 0.0 ! ! A99 A(49,48,59) 109.6934 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.321 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.6272 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.694 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.0722 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9229 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.1753 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.1416 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.5509 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.4828 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6016 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.2307 -DE/DX = 0.0 ! ! A111 A(46,50,54) 110.0189 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.8619 -DE/DX = 0.0 ! ! A113 A(46,56,47) 114.2514 -DE/DX = 0.0 ! ! A114 A(47,57,58) 106.3194 -DE/DX = 0.0 ! ! A115 A(48,59,60) 108.8999 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.4311 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.7795 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.0684 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.1507 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.2427 -DE/DX = 0.0 ! ! A121 A(64,66,67) 110.7228 -DE/DX = 0.0 ! ! A122 A(64,66,68) 104.3868 -DE/DX = 0.0 ! ! A123 A(64,66,69) 111.0048 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.3034 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.0771 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.2237 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 1.0053 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.8385 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.9341 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.9097 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -18.868 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 164.0158 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 139.4861 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -40.8727 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -43.2995 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 136.3416 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 56.1481 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -63.5032 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.8116 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -62.5819 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 177.7668 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 61.0817 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.5385 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 58.8871 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.798 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 49.1738 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -72.6753 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.5461 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 152.9593 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -84.0167 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 34.2633 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.2381 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 163.8883 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -81.201 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 163.9209 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -76.4289 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 38.4819 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -78.3155 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 41.3348 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 156.2455 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -65.1497 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 56.9564 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 176.3887 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.0497 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 164.7921 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -132.8457 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 46.9961 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 109.8826 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -70.2756 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 86.4249 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -37.4697 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -157.5598 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 113.8233 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -127.9336 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -8.1197 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.6054 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.7517 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 90.1947 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -150.5187 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -32.0454 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 172.4039 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 56.5014 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -65.7408 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 52.1595 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -63.743 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 174.0148 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -69.0263 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 175.0712 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.8289 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 35.029 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -84.1566 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 157.4681 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 172.8182 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -10.2197 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -68.9815 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 107.9806 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 50.1315 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -132.9065 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 63.5789 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -53.3476 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -175.5642 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -57.9217 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -174.8482 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 62.9352 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 177.9407 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 61.0141 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -61.2024 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 25.1813 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -96.3695 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 151.6944 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 88.809 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -153.3502 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -37.625 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 26.8774 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 144.2617 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -99.0738 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 144.5324 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -98.0833 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 18.5812 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -95.6693 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 21.715 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 138.3795 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 85.4888 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -151.971 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -34.9094 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -88.7918 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 29.1308 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 151.4285 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 156.0319 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -86.0455 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 36.2522 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 37.8357 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 155.7583 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -81.944 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 90.0313 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -35.8125 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -154.7338 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 139.0893 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -102.3683 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.0816 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 1.3234 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -175.7012 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.5091 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 158.4037 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -82.8445 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -166.8163 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 73.8238 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -48.0812 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 72.8029 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -46.5569 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -168.462 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -53.8384 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -173.1983 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 64.8966 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 73.1832 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -45.7559 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -162.6195 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 106.26 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -74.1688 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -137.9834 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 41.5879 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -17.3316 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 162.2397 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 84.4712 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -35.6339 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -154.6358 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -30.3892 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.4943 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 90.5038 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -156.7812 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 83.1137 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.8882 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -30.8769 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.5189 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 94.4164 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 32.0286 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) 152.4163 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) -93.611 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 51.0614 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.1778 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.8689 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.8204 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.0631 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.8901 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -68.4924 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 51.624 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 167.5773 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 144.5842 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) -92.6518 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) 27.0347 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -128.8347 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -11.9389 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 109.4564 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 111.7599 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -131.3443 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -9.949 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -6.0757 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 110.8201 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -127.7845 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 107.1403 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -17.6439 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -136.5532 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -9.8273 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 170.6099 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) 77.6317 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -163.6798 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) -44.9441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 18:22:41 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_input0438.dat, no previous checkpoint file, 04/02/2014\\0 ,1\C,-5.3987292768,-0.4706820924,0.1518999446\C,-3.1346385665,-0.16423 46919,0.795414834\C,-3.419995365,-1.0581355366,2.0052340669\C,-4.82139 32938,-0.7360988505,2.561231041\C,-5.8006285103,-0.6092654529,1.427735 6868\H,-2.6729277123,-0.8688473547,2.7787864723\H,-5.1077341732,-1.565 4636327,3.2170948517\H,-6.8650493314,-0.6313514979,1.6325448064\H,-3.2 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 7 hours 56 minutes 32.5 seconds. File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 18:22:41 2014.