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_Geom5-160220/Gau-125091.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom5-160220/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 125092. 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_Geom5-160219.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 20:53:00 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_input0496.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -5.2742 -1.04653 0.41035 6 -3.25775 0.24422 0.48896 6 -3.41407 0.25485 2.00843 6 -4.9056 0.5025 2.32132 6 -5.74986 -0.44091 1.51061 1 -2.80288 1.07184 2.40279 1 -5.05891 0.30301 3.3924 1 -6.772 -0.64227 1.80724 1 -3.66816 1.16801 0.07076 8 -3.99875 -0.87835 -0.06699 8 -1.93206 0.05137 0.12534 8 -2.93446 -0.93006 2.61529 1 -3.47409 -1.66903 2.28863 8 -5.30257 1.83398 1.98597 1 -4.81832 2.44451 2.567 6 -6.11534 -2.03858 -0.35424 8 -5.97113 -2.1443 -1.68855 8 -6.90502 -2.74994 0.22468 6 -5.36646 -1.12036 -2.50193 1 -5.57881 -0.12201 -2.10777 1 -4.28895 -1.27383 -2.58038 1 -5.83571 -1.22619 -3.48205 6 -0.2925 1.58845 -0.73474 6 0.8872 -0.48523 -0.28023 6 0.49825 -0.85145 -1.72251 6 -0.96916 -0.4449 -2.03621 6 -1.46443 0.66502 -1.08428 1 0.13619 1.96171 -1.6793 1 0.55786 -1.94315 -1.82203 1 -0.93785 -0.04237 -3.05392 1 -2.26911 1.24087 -1.54832 1 0.28422 -1.07472 0.41943 8 0.71395 0.89191 0.00647 8 2.23103 -0.85036 0.04784 8 1.33892 -0.20205 -2.66658 1 2.13624 -0.76212 -2.75742 8 -1.85362 -1.54555 -2.04983 1 -2.2496 -1.61674 -1.16223 6 -0.77034 2.79087 0.10446 8 0.12044 3.66042 0.59002 8 -1.95237 2.99147 0.29427 6 1.54321 3.5714 0.37756 1 1.77808 3.26395 -0.64569 1 1.91299 4.58496 0.54077 1 1.99191 2.88568 1.09723 6 4.24261 0.00282 1.02026 6 5.94268 -1.34204 0.02337 6 5.63038 -0.50401 -1.2361 6 4.12031 -0.40193 -1.48717 6 3.32223 0.05121 -0.21098 1 4.94951 0.8328 0.94285 1 6.08806 -1.0061 -2.10028 1 3.98335 0.34363 -2.2753 1 2.93882 1.06043 -0.33684 1 5.97628 -2.40926 -0.22309 8 4.95262 -1.2393 1.03316 8 7.19966 -0.89262 0.48261 1 7.39529 -1.34661 1.31766 8 6.10913 0.82599 -1.11394 1 6.95847 0.76787 -0.64156 8 3.62787 -1.64853 -1.98379 1 3.1162 -2.03783 -1.24914 6 3.45987 0.28065 2.31075 8 3.11403 -0.67011 3.18772 8 3.16522 1.43393 2.54309 6 3.16946 -2.08722 2.94042 1 2.48306 -2.5202 3.67047 1 2.84017 -2.32349 1.92949 1 4.17912 -2.46707 3.10596 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 20:53:00 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) 1.343 estimate D2E/DX2 ! ! R2 R(1,10) 1.3722 estimate D2E/DX2 ! ! R3 R(1,16) 1.5087 estimate D2E/DX2 ! ! R4 R(2,3) 1.5275 estimate D2E/DX2 ! ! R5 R(2,9) 1.0939 estimate D2E/DX2 ! ! R6 R(2,10) 1.4554 estimate D2E/DX2 ! ! R7 R(2,11) 1.3881 estimate D2E/DX2 ! ! R8 R(3,4) 1.544 estimate D2E/DX2 ! ! R9 R(3,6) 1.0939 estimate D2E/DX2 ! ! R10 R(3,12) 1.415 estimate D2E/DX2 ! ! R11 R(4,5) 1.5033 estimate D2E/DX2 ! ! R12 R(4,7) 1.1002 estimate D2E/DX2 ! ! R13 R(4,14) 1.4293 estimate D2E/DX2 ! ! R14 R(5,8) 1.0832 estimate D2E/DX2 ! ! R15 R(11,27) 1.4347 estimate D2E/DX2 ! ! R16 R(12,13) 0.9716 estimate D2E/DX2 ! ! R17 R(14,15) 0.972 estimate D2E/DX2 ! ! R18 R(16,17) 1.3462 estimate D2E/DX2 ! ! R19 R(16,18) 1.2103 estimate D2E/DX2 ! ! R20 R(17,19) 1.4407 estimate D2E/DX2 ! ! R21 R(19,20) 1.0941 estimate D2E/DX2 ! ! R22 R(19,21) 1.0912 estimate D2E/DX2 ! ! R23 R(19,22) 1.0918 estimate D2E/DX2 ! ! R24 R(23,27) 1.5324 estimate D2E/DX2 ! ! R25 R(23,28) 1.1024 estimate D2E/DX2 ! ! R26 R(23,33) 1.4309 estimate D2E/DX2 ! ! R27 R(23,39) 1.5422 estimate D2E/DX2 ! ! R28 R(24,25) 1.538 estimate D2E/DX2 ! ! R29 R(24,32) 1.0957 estimate D2E/DX2 ! ! R30 R(24,33) 1.4173 estimate D2E/DX2 ! ! R31 R(24,34) 1.4307 estimate D2E/DX2 ! ! R32 R(25,26) 1.5547 estimate D2E/DX2 ! ! R33 R(25,29) 1.0978 estimate D2E/DX2 ! ! R34 R(25,35) 1.4212 estimate D2E/DX2 ! ! R35 R(26,27) 1.5438 estimate D2E/DX2 ! ! R36 R(26,30) 1.0949 estimate D2E/DX2 ! ! R37 R(26,37) 1.412 estimate D2E/DX2 ! ! R38 R(27,31) 1.0929 estimate D2E/DX2 ! ! R39 R(34,50) 1.4389 estimate D2E/DX2 ! ! R40 R(35,36) 0.9786 estimate D2E/DX2 ! ! R41 R(37,38) 0.9745 estimate D2E/DX2 ! ! R42 R(39,40) 1.3362 estimate D2E/DX2 ! ! R43 R(39,41) 1.2139 estimate D2E/DX2 ! ! R44 R(40,42) 1.4413 estimate D2E/DX2 ! ! R45 R(42,43) 1.094 estimate D2E/DX2 ! ! R46 R(42,44) 1.0912 estimate D2E/DX2 ! ! R47 R(42,45) 1.0906 estimate D2E/DX2 ! ! R48 R(46,50) 1.538 estimate D2E/DX2 ! ! R49 R(46,51) 1.093 estimate D2E/DX2 ! ! R50 R(46,56) 1.4308 estimate D2E/DX2 ! ! R51 R(46,63) 1.5347 estimate D2E/DX2 ! ! R52 R(47,48) 1.5447 estimate D2E/DX2 ! ! R53 R(47,55) 1.0958 estimate D2E/DX2 ! ! R54 R(47,56) 1.4179 estimate D2E/DX2 ! ! R55 R(47,57) 1.4117 estimate D2E/DX2 ! ! R56 R(48,49) 1.5342 estimate D2E/DX2 ! ! R57 R(48,52) 1.0993 estimate D2E/DX2 ! ! R58 R(48,59) 1.4188 estimate D2E/DX2 ! ! R59 R(49,50) 1.5719 estimate D2E/DX2 ! ! R60 R(49,53) 1.0935 estimate D2E/DX2 ! ! R61 R(49,61) 1.4294 estimate D2E/DX2 ! ! R62 R(50,54) 1.0869 estimate D2E/DX2 ! ! R63 R(57,58) 0.9704 estimate D2E/DX2 ! ! R64 R(59,60) 0.9736 estimate D2E/DX2 ! ! R65 R(61,62) 0.9762 estimate D2E/DX2 ! ! R66 R(63,64) 1.3389 estimate D2E/DX2 ! ! R67 R(63,65) 1.2128 estimate D2E/DX2 ! ! R68 R(64,66) 1.4396 estimate D2E/DX2 ! ! R69 R(66,67) 1.0916 estimate D2E/DX2 ! ! R70 R(66,68) 1.0891 estimate D2E/DX2 ! ! R71 R(66,69) 1.0914 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.9824 estimate D2E/DX2 ! ! A2 A(5,1,16) 120.9464 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.9933 estimate D2E/DX2 ! ! A4 A(3,2,9) 109.6333 estimate D2E/DX2 ! ! A5 A(3,2,10) 109.4653 estimate D2E/DX2 ! ! A6 A(3,2,11) 111.0556 estimate D2E/DX2 ! ! A7 A(9,2,10) 108.3183 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.0529 estimate D2E/DX2 ! ! A9 A(10,2,11) 106.201 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.551 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.8567 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.7116 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.2983 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.0132 estimate D2E/DX2 ! ! A15 A(6,3,12) 106.3453 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4253 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.6261 estimate D2E/DX2 ! ! A18 A(3,4,14) 111.7261 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.4477 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.5833 estimate D2E/DX2 ! ! A21 A(7,4,14) 111.0153 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.7279 estimate D2E/DX2 ! ! A23 A(1,5,8) 118.3426 estimate D2E/DX2 ! ! A24 A(4,5,8) 119.9286 estimate D2E/DX2 ! ! A25 A(1,10,2) 115.7778 estimate D2E/DX2 ! ! A26 A(2,11,27) 118.211 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.725 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.8488 estimate D2E/DX2 ! ! A29 A(1,16,17) 119.617 estimate D2E/DX2 ! ! A30 A(1,16,18) 120.5196 estimate D2E/DX2 ! ! A31 A(17,16,18) 119.857 estimate D2E/DX2 ! ! A32 A(16,17,19) 123.2784 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.325 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.7972 estimate D2E/DX2 ! ! A35 A(17,19,22) 104.9245 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.2345 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.1735 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.2564 estimate D2E/DX2 ! ! A39 A(27,23,28) 107.8178 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.2677 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.9157 estimate D2E/DX2 ! ! A42 A(28,23,33) 109.5806 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.8286 estimate D2E/DX2 ! ! A44 A(33,23,39) 108.3963 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.3603 estimate D2E/DX2 ! ! A46 A(25,24,33) 112.9634 estimate D2E/DX2 ! ! A47 A(25,24,34) 113.0662 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.0456 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.484 estimate D2E/DX2 ! ! A50 A(33,24,34) 108.4466 estimate D2E/DX2 ! ! A51 A(24,25,26) 111.4473 estimate D2E/DX2 ! ! A52 A(24,25,29) 107.9422 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.3792 estimate D2E/DX2 ! ! A54 A(26,25,29) 107.0374 estimate D2E/DX2 ! ! A55 A(26,25,35) 107.746 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.2261 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.4929 estimate D2E/DX2 ! ! A58 A(25,26,30) 104.8749 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.9125 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.5421 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.4323 estimate D2E/DX2 ! ! A62 A(30,26,37) 107.1889 estimate D2E/DX2 ! ! A63 A(11,27,23) 108.3427 estimate D2E/DX2 ! ! A64 A(11,27,26) 108.477 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.0815 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.1799 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.0238 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.6834 estimate D2E/DX2 ! ! A69 A(23,33,24) 117.0122 estimate D2E/DX2 ! ! A70 A(24,34,50) 120.7408 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.3853 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.6174 estimate D2E/DX2 ! ! A73 A(23,39,40) 119.9056 estimate D2E/DX2 ! ! A74 A(23,39,41) 121.0411 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.0002 estimate D2E/DX2 ! ! A76 A(39,40,42) 124.3562 estimate D2E/DX2 ! ! A77 A(40,42,43) 111.5415 estimate D2E/DX2 ! ! A78 A(40,42,44) 104.7799 estimate D2E/DX2 ! ! A79 A(40,42,45) 110.3459 estimate D2E/DX2 ! ! A80 A(43,42,44) 109.1594 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.621 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.2371 estimate D2E/DX2 ! ! A83 A(50,46,51) 107.8461 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.3595 estimate D2E/DX2 ! ! A85 A(50,46,63) 111.2389 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.8117 estimate D2E/DX2 ! ! A87 A(51,46,63) 104.5941 estimate D2E/DX2 ! ! A88 A(56,46,63) 113.7459 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.5593 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.59 estimate D2E/DX2 ! ! A91 A(48,47,57) 105.8156 estimate D2E/DX2 ! ! A92 A(55,47,56) 104.6046 estimate D2E/DX2 ! ! A93 A(55,47,57) 110.8493 estimate D2E/DX2 ! ! A94 A(56,47,57) 111.5304 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.6248 estimate D2E/DX2 ! ! A96 A(47,48,52) 108.0 estimate D2E/DX2 ! ! A97 A(47,48,59) 111.7242 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.1519 estimate D2E/DX2 ! ! A99 A(49,48,59) 106.4894 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.8155 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.7086 estimate D2E/DX2 ! ! A102 A(48,49,53) 106.6545 estimate D2E/DX2 ! ! A103 A(48,49,61) 109.7505 estimate D2E/DX2 ! ! A104 A(50,49,53) 108.9658 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.0117 estimate D2E/DX2 ! ! A106 A(53,49,61) 107.5213 estimate D2E/DX2 ! ! A107 A(34,50,46) 106.8647 estimate D2E/DX2 ! ! A108 A(34,50,49) 110.5136 estimate D2E/DX2 ! ! A109 A(34,50,54) 109.5781 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.6969 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.452 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.6551 estimate D2E/DX2 ! ! A113 A(46,56,47) 113.7648 estimate D2E/DX2 ! ! A114 A(47,57,58) 108.0886 estimate D2E/DX2 ! ! A115 A(48,59,60) 106.2707 estimate D2E/DX2 ! ! A116 A(49,61,62) 105.4795 estimate D2E/DX2 ! ! A117 A(46,63,64) 123.6397 estimate D2E/DX2 ! ! A118 A(46,63,65) 117.2039 estimate D2E/DX2 ! ! A119 A(64,63,65) 119.1456 estimate D2E/DX2 ! ! A120 A(63,64,66) 125.2084 estimate D2E/DX2 ! ! A121 A(64,66,67) 104.5574 estimate D2E/DX2 ! ! A122 A(64,66,68) 111.1836 estimate D2E/DX2 ! ! A123 A(64,66,69) 110.6207 estimate D2E/DX2 ! ! A124 A(67,66,68) 110.1577 estimate D2E/DX2 ! ! A125 A(67,66,69) 110.0125 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.1806 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 0.5379 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.8 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.1646 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -3.1734 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -14.3159 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 168.876 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 147.8448 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -33.0794 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -35.2411 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 143.8347 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 54.4821 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -64.4748 estimate D2E/DX2 ! ! D13 D(9,2,3,12) 178.4372 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -64.2041 estimate D2E/DX2 ! ! D15 D(10,2,3,6) 176.8391 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 59.751 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 178.8494 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 59.8926 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -57.1955 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 46.4267 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -73.0721 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 166.3936 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -148.2351 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -25.2505 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 92.8377 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 49.5297 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 168.377 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -69.5053 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 166.9095 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -74.2431 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 47.8745 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -74.8487 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 43.9987 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 166.1163 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -62.8875 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 58.5673 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 179.1324 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -19.6548 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 160.6884 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -137.3668 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 42.9765 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 101.9129 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -77.7439 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -65.0615 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 174.8173 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 55.0886 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 121.5879 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -120.0059 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 1.2369 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -19.1968 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 161.7211 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -33.5485 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 89.5058 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -151.5134 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 173.3918 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 55.433 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -66.2212 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 53.2034 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -64.7555 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 173.5903 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -67.5469 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 174.4943 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 52.8401 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 32.1504 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -86.9905 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 154.3701 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 175.1994 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -7.477 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -66.3494 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 110.9742 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 52.7651 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -129.9113 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 65.0007 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -52.2634 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -174.6372 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -56.6362 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -173.9003 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 63.7259 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 179.7252 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 62.4611 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -59.9127 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 27.9079 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -93.9063 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 154.0577 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 87.9729 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -153.8215 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -38.117 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 22.1282 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 139.3996 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -104.2265 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 139.939 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -102.7896 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 13.5843 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -100.3479 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 16.9235 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 133.2974 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 84.5049 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -152.9771 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -35.9558 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -84.118 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 33.7565 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 155.0106 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 160.8532 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -81.2723 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 39.9818 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 43.0444 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 160.9189 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -77.827 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 94.1024 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -32.2847 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -150.9065 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 137.3958 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -103.299 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 18.8962 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 0.5689 estimate D2E/DX2 ! ! D116 D(41,39,40,42) -176.8093 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 40.1562 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 158.1298 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -83.2251 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -167.7204 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 72.4475 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -49.1386 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 72.9046 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -46.9275 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -168.5136 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -53.5706 estimate D2E/DX2 ! ! D127 D(63,46,50,49) -173.4027 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 65.0112 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 70.8272 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -47.3268 estimate D2E/DX2 ! ! D131 D(63,46,56,47) -164.1395 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 104.2833 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -76.924 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -139.5522 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 39.2405 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -19.7396 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 159.0531 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 85.3051 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -33.4574 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -155.5761 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -31.9299 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -150.6923 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 87.189 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -154.6075 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 86.63 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -35.4887 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -28.0902 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -148.7393 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 91.3808 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 175.3411 estimate D2E/DX2 ! ! D151 D(55,47,57,58) -64.7614 estimate D2E/DX2 ! ! D152 D(56,47,57,58) 51.3621 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 50.5243 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 170.0577 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -73.756 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 169.1962 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -71.2704 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 44.916 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -71.6563 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 47.8771 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 164.0635 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 37.4394 estimate D2E/DX2 ! ! D163 D(49,48,59,60) 159.5571 estimate D2E/DX2 ! ! D164 D(52,48,59,60) -83.0479 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -128.6833 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -11.1058 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 109.7558 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 113.1307 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -129.2918 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -8.4302 estimate D2E/DX2 ! ! D171 D(61,49,50,34) -5.0996 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 112.478 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -126.6604 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 107.7147 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -17.5461 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -136.6473 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -13.4088 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 167.8206 estimate D2E/DX2 ! ! D179 D(63,64,66,67) -158.7826 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -39.9352 estimate D2E/DX2 ! ! D181 D(63,64,66,69) 82.8258 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 20:53:00 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 -5.274196 -1.046528 0.410348 2 6 0 -3.257752 0.244218 0.488962 3 6 0 -3.414069 0.254851 2.008428 4 6 0 -4.905601 0.502495 2.321317 5 6 0 -5.749863 -0.440908 1.510614 6 1 0 -2.802879 1.071840 2.402787 7 1 0 -5.058906 0.303006 3.392398 8 1 0 -6.772001 -0.642269 1.807238 9 1 0 -3.668155 1.168013 0.070762 10 8 0 -3.998746 -0.878346 -0.066989 11 8 0 -1.932064 0.051371 0.125336 12 8 0 -2.934461 -0.930061 2.615292 13 1 0 -3.474090 -1.669033 2.288629 14 8 0 -5.302568 1.833975 1.985968 15 1 0 -4.818318 2.444510 2.567000 16 6 0 -6.115343 -2.038577 -0.354244 17 8 0 -5.971128 -2.144302 -1.688554 18 8 0 -6.905015 -2.749941 0.224679 19 6 0 -5.366465 -1.120362 -2.501930 20 1 0 -5.578806 -0.122011 -2.107765 21 1 0 -4.288952 -1.273834 -2.580384 22 1 0 -5.835712 -1.226187 -3.482050 23 6 0 -0.292503 1.588446 -0.734742 24 6 0 0.887200 -0.485228 -0.280226 25 6 0 0.498252 -0.851452 -1.722505 26 6 0 -0.969159 -0.444904 -2.036210 27 6 0 -1.464429 0.665021 -1.084275 28 1 0 0.136190 1.961711 -1.679303 29 1 0 0.557864 -1.943150 -1.822030 30 1 0 -0.937846 -0.042366 -3.053924 31 1 0 -2.269106 1.240873 -1.548316 32 1 0 0.284219 -1.074724 0.419426 33 8 0 0.713952 0.891909 0.006472 34 8 0 2.231032 -0.850362 0.047838 35 8 0 1.338924 -0.202047 -2.666582 36 1 0 2.136235 -0.762119 -2.757421 37 8 0 -1.853617 -1.545552 -2.049833 38 1 0 -2.249595 -1.616737 -1.162231 39 6 0 -0.770343 2.790872 0.104460 40 8 0 0.120442 3.660417 0.590022 41 8 0 -1.952370 2.991472 0.294272 42 6 0 1.543214 3.571401 0.377564 43 1 0 1.778083 3.263952 -0.645692 44 1 0 1.912991 4.584964 0.540770 45 1 0 1.991909 2.885680 1.097226 46 6 0 4.242607 0.002823 1.020262 47 6 0 5.942683 -1.342038 0.023374 48 6 0 5.630384 -0.504011 -1.236099 49 6 0 4.120315 -0.401926 -1.487173 50 6 0 3.322229 0.051207 -0.210975 51 1 0 4.949513 0.832795 0.942846 52 1 0 6.088058 -1.006099 -2.100280 53 1 0 3.983348 0.343633 -2.275296 54 1 0 2.938817 1.060427 -0.336843 55 1 0 5.976282 -2.409261 -0.223087 56 8 0 4.952617 -1.239301 1.033163 57 8 0 7.199664 -0.892615 0.482607 58 1 0 7.395287 -1.346610 1.317663 59 8 0 6.109133 0.825993 -1.113942 60 1 0 6.958468 0.767872 -0.641564 61 8 0 3.627866 -1.648530 -1.983792 62 1 0 3.116205 -2.037834 -1.249143 63 6 0 3.459868 0.280652 2.310746 64 8 0 3.114032 -0.670111 3.187724 65 8 0 3.165218 1.433930 2.543085 66 6 0 3.169459 -2.087215 2.940419 67 1 0 2.483056 -2.520195 3.670472 68 1 0 2.840170 -2.323488 1.929488 69 1 0 4.179116 -2.467073 3.105957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787435 0.0491321 0.0469026 Leave Link 202 at Tue Feb 4 20:53:00 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 5221.6592011770 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 20:53:00 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= 1.00D-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= 622 627 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 20:53:02 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 20:53:02 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= -2172.10671874273 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 4 20:53:04 2014, MaxMem= 1048576000 cpu: 19.2 (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= -2171.38073811430 DIIS: error= 1.65D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.38073811430 IErMin= 1 ErrMin= 1.65D-02 ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.41D-03 MaxDP=2.03D-01 OVMax= 2.55D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-03 CP: 9.94D-01 E= -2171.57586820631 Delta-E= -0.195130092006 Rises=F Damp=T DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.57586820631 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.222D+00 0.778D+00 Coeff-En: 0.363D+00 0.637D+00 Coeff: 0.238D+00 0.762D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=6.12D-02 DE=-1.95D-01 OVMax= 2.01D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.28D-04 CP: 9.88D-01 6.90D-01 E= -2172.06016801586 Delta-E= -0.484299809552 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.06016801586 IErMin= 3 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.67D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.672D-01 0.460D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.604D-01 0.413D+00 0.526D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.04D-04 MaxDP=5.05D-02 DE=-4.84D-01 OVMax= 8.18D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.82D-04 CP: 9.92D-01 8.01D-01 3.98D-01 E= -2172.14170586671 Delta-E= -0.081537850849 Rises=F Damp=F DIIS: error= 4.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.14170586671 IErMin= 4 ErrMin= 4.36D-03 ErrMax= 4.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: 0.870D-02 0.125D+00 0.343D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.223D+00 0.777D+00 Coeff: 0.832D-02 0.119D+00 0.338D+00 0.534D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.03D-02 DE=-8.15D-02 OVMax= 3.08D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 9.92D-01 7.63D-01 5.49D-01 5.22D-01 E= -2172.16463746188 Delta-E= -0.022931595174 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16463746188 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.854D-03 0.227D-01 0.134D+00 0.297D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.845D-03 0.224D-01 0.133D+00 0.294D+00 0.550D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.41D-05 MaxDP=4.81D-03 DE=-2.29D-02 OVMax= 6.96D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.69D-05 CP: 9.91D-01 7.67D-01 5.56D-01 5.91D-01 5.34D-01 E= -2172.16609603284 Delta-E= -0.001458570961 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16609603284 IErMin= 6 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.212D-03 0.536D-03 0.403D-01 0.108D+00 0.292D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-03 0.534D-03 0.402D-01 0.108D+00 0.292D+00 0.560D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.66D-03 DE=-1.46D-03 OVMax= 2.04D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.91D-01 7.67D-01 5.55D-01 5.97D-01 5.87D-01 CP: 6.03D-01 E= -2172.16619293841 Delta-E= -0.000096905564 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16619293841 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.120D-03-0.137D-02 0.158D-01 0.452D-01 0.145D+00 0.349D+00 Coeff-Com: 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.335D-01 Coeff-En: 0.966D+00 Coeff: -0.120D-03-0.137D-02 0.158D-01 0.452D-01 0.145D+00 0.349D+00 Coeff: 0.447D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=6.28D-04 DE=-9.69D-05 OVMax= 8.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16623817114 Delta-E= -0.000045232736 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16623817114 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 7.53D-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=7.24D-06 MaxDP=6.28D-04 DE=-4.52D-05 OVMax= 8.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 1.00D+00 E= -2172.16623709743 Delta-E= 0.000001073709 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16623817114 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D+00 0.451D+00 Coeff: 0.549D+00 0.451D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=7.54D-04 DE= 1.07D-06 OVMax= 8.90D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 9.58D-01 E= -2172.16624291660 Delta-E= -0.000005819162 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16624291660 IErMin= 3 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01 0.333D+00 0.649D+00 Coeff: 0.185D-01 0.333D+00 0.649D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=2.56D-04 DE=-5.82D-06 OVMax= 3.18D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 9.80D-01 6.80D-01 E= -2172.16624480867 Delta-E= -0.000001892073 Rises=F Damp=F DIIS: error= 6.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624480867 IErMin= 4 ErrMin= 6.62D-06 ErrMax= 6.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.179D+00 0.373D+00 0.453D+00 Coeff: -0.437D-02 0.179D+00 0.373D+00 0.453D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=2.78D-05 DE=-1.89D-06 OVMax= 6.47D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 9.81D-01 6.83D-01 5.05D-01 E= -2172.16624488698 Delta-E= -0.000000078315 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624488698 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.941D-01 0.197D+00 0.265D+00 0.447D+00 Coeff: -0.309D-02 0.941D-01 0.197D+00 0.265D+00 0.447D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=8.00D-06 DE=-7.83D-08 OVMax= 2.01D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 1.00D+00 9.81D-01 6.83D-01 5.13D-01 6.87D-01 E= -2172.16624488951 Delta-E= -0.000000002531 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624488951 IErMin= 6 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.311D-01 0.654D-01 0.941D-01 0.251D+00 0.560D+00 Coeff: -0.119D-02 0.311D-01 0.654D-01 0.941D-01 0.251D+00 0.560D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.32D-06 DE=-2.53D-09 OVMax= 6.34D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 9.81D-01 6.83D-01 5.16D-01 7.27D-01 CP: 7.65D-01 E= -2172.16624488950 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16624488951 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.620D-02 0.129D-01 0.212D-01 0.862D-01 0.334D+00 Coeff-Com: 0.540D+00 Coeff: -0.299D-03 0.620D-02 0.129D-01 0.212D-01 0.862D-01 0.334D+00 Coeff: 0.540D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=9.22D-07 DE= 1.18D-11 OVMax= 1.28D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.16D-09 CP: 1.00D+00 9.81D-01 6.83D-01 5.16D-01 7.32D-01 CP: 8.32D-01 7.13D-01 E= -2172.16624488960 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16624488960 IErMin= 8 ErrMin= 8.44D-08 ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-05-0.127D-02-0.281D-02-0.237D-02 0.116D-01 0.118D+00 Coeff-Com: 0.333D+00 0.544D+00 Coeff: 0.651D-05-0.127D-02-0.281D-02-0.237D-02 0.116D-01 0.118D+00 Coeff: 0.333D+00 0.544D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=3.11D-07 DE=-9.37D-11 OVMax= 3.69D-07 SCF Done: E(RB3LYP) = -2172.16624489 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153514045149D+03 PE=-1.553063720845D+04 EE= 5.983297717235D+03 Leave Link 502 at Tue Feb 4 20:55:39 2014, MaxMem= 1048576000 cpu: 1235.0 (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 -- -19.20450 -19.20243 -19.19881 -19.19572 -19.19244 Alpha occ. eigenvalues -- -19.19048 -19.19045 -19.18839 -19.18776 -19.18367 Alpha occ. eigenvalues -- -19.16571 -19.15893 -19.15854 -19.15830 -19.15760 Alpha occ. eigenvalues -- -19.14672 -19.13991 -19.13442 -10.33318 -10.32922 Alpha occ. eigenvalues -- -10.32341 -10.31479 -10.31040 -10.30757 -10.27963 Alpha occ. eigenvalues -- -10.27199 -10.27122 -10.27108 -10.26929 -10.26633 Alpha occ. eigenvalues -- -10.26075 -10.25634 -10.25499 -10.25330 -10.24950 Alpha occ. eigenvalues -- -10.24702 -10.24531 -10.24109 -10.20278 -1.11909 Alpha occ. eigenvalues -- -1.11315 -1.11118 -1.10098 -1.09858 -1.09553 Alpha occ. eigenvalues -- -1.06517 -1.05745 -1.04498 -1.03781 -1.03660 Alpha occ. eigenvalues -- -1.03343 -1.03192 -1.02760 -1.02629 -1.02410 Alpha occ. eigenvalues -- -1.02305 -1.01674 -0.82368 -0.81606 -0.80586 Alpha occ. eigenvalues -- -0.78571 -0.77402 -0.77291 -0.73783 -0.73527 Alpha occ. eigenvalues -- -0.72829 -0.69708 -0.69500 -0.69160 -0.67513 Alpha occ. eigenvalues -- -0.66464 -0.64875 -0.61090 -0.60134 -0.59776 Alpha occ. eigenvalues -- -0.58481 -0.57929 -0.57433 -0.57003 -0.56471 Alpha occ. eigenvalues -- -0.55829 -0.55391 -0.54748 -0.54348 -0.53425 Alpha occ. eigenvalues -- -0.53159 -0.52424 -0.51913 -0.51707 -0.51471 Alpha occ. eigenvalues -- -0.50658 -0.50078 -0.49233 -0.49006 -0.48652 Alpha occ. eigenvalues -- -0.48023 -0.47679 -0.47599 -0.47248 -0.47058 Alpha occ. eigenvalues -- -0.46721 -0.46226 -0.45833 -0.45192 -0.44668 Alpha occ. eigenvalues -- -0.44000 -0.43926 -0.43169 -0.42788 -0.42373 Alpha occ. eigenvalues -- -0.42220 -0.42155 -0.41892 -0.40979 -0.40512 Alpha occ. eigenvalues -- -0.39863 -0.39755 -0.39428 -0.39099 -0.38131 Alpha occ. eigenvalues -- -0.37622 -0.37568 -0.37241 -0.36698 -0.36193 Alpha occ. eigenvalues -- -0.35995 -0.35535 -0.35201 -0.34554 -0.34055 Alpha occ. eigenvalues -- -0.33719 -0.33136 -0.32832 -0.32354 -0.31708 Alpha occ. eigenvalues -- -0.30886 -0.30558 -0.30492 -0.30270 -0.29869 Alpha occ. eigenvalues -- -0.29808 -0.29604 -0.29132 -0.28745 -0.27901 Alpha occ. eigenvalues -- -0.27749 -0.27492 -0.26314 -0.25967 -0.25103 Alpha virt. eigenvalues -- -0.04316 -0.01370 -0.00550 0.03457 0.04311 Alpha virt. eigenvalues -- 0.04426 0.06150 0.06965 0.07386 0.07981 Alpha virt. eigenvalues -- 0.08359 0.08942 0.09718 0.09933 0.10139 Alpha virt. eigenvalues -- 0.10459 0.11371 0.11441 0.11528 0.11888 Alpha virt. eigenvalues -- 0.12011 0.12452 0.12954 0.13279 0.13454 Alpha virt. eigenvalues -- 0.13793 0.14127 0.14529 0.14926 0.15432 Alpha virt. eigenvalues -- 0.15659 0.15755 0.15996 0.16259 0.16458 Alpha virt. eigenvalues -- 0.16922 0.17260 0.17470 0.18131 0.18229 Alpha virt. eigenvalues -- 0.18469 0.18841 0.18983 0.19434 0.19959 Alpha virt. eigenvalues -- 0.20044 0.20164 0.20521 0.20965 0.21757 Alpha virt. eigenvalues -- 0.21877 0.22303 0.23216 0.23753 0.24402 Alpha virt. eigenvalues -- 0.24793 0.25093 0.25678 0.27035 0.27428 Alpha virt. eigenvalues -- 0.28541 0.29060 0.31263 0.31662 0.31679 Alpha virt. eigenvalues -- 0.32610 0.33400 0.34325 0.35297 0.36620 Alpha virt. eigenvalues -- 0.36983 0.38832 0.39473 0.40854 0.41936 Alpha virt. eigenvalues -- 0.45390 0.48028 0.48317 0.48499 0.49316 Alpha virt. eigenvalues -- 0.50006 0.50666 0.50896 0.51235 0.52056 Alpha virt. eigenvalues -- 0.52461 0.53140 0.53362 0.53801 0.54341 Alpha virt. eigenvalues -- 0.54944 0.55642 0.56075 0.56404 0.57361 Alpha virt. eigenvalues -- 0.57528 0.57857 0.57948 0.58323 0.58454 Alpha virt. eigenvalues -- 0.58697 0.59208 0.59732 0.59781 0.60219 Alpha virt. eigenvalues -- 0.60768 0.61840 0.62037 0.62601 0.62775 Alpha virt. eigenvalues -- 0.63725 0.63764 0.64645 0.65353 0.65884 Alpha virt. eigenvalues -- 0.66532 0.66639 0.67555 0.68039 0.68932 Alpha virt. eigenvalues -- 0.69431 0.69495 0.70048 0.70230 0.71721 Alpha virt. eigenvalues -- 0.71995 0.72575 0.73229 0.74007 0.74443 Alpha virt. eigenvalues -- 0.75424 0.75725 0.77042 0.77639 0.78411 Alpha virt. eigenvalues -- 0.78972 0.79433 0.79556 0.80374 0.80873 Alpha virt. eigenvalues -- 0.81155 0.81355 0.82070 0.82423 0.82957 Alpha virt. eigenvalues -- 0.83808 0.84266 0.84457 0.84720 0.84988 Alpha virt. eigenvalues -- 0.85588 0.85945 0.86555 0.86687 0.87059 Alpha virt. eigenvalues -- 0.87401 0.87535 0.88049 0.88699 0.88977 Alpha virt. eigenvalues -- 0.89134 0.89435 0.90009 0.90152 0.90854 Alpha virt. eigenvalues -- 0.91655 0.92048 0.92565 0.93326 0.94048 Alpha virt. eigenvalues -- 0.94751 0.94931 0.95843 0.96024 0.96295 Alpha virt. eigenvalues -- 0.96468 0.97180 0.97908 0.98724 0.99735 Alpha virt. eigenvalues -- 1.00160 1.01228 1.01810 1.02695 1.02955 Alpha virt. eigenvalues -- 1.03163 1.03914 1.05098 1.05135 1.06489 Alpha virt. eigenvalues -- 1.06893 1.07165 1.07551 1.07972 1.08321 Alpha virt. eigenvalues -- 1.08829 1.09409 1.09878 1.10905 1.11394 Alpha virt. eigenvalues -- 1.11888 1.12308 1.13247 1.13776 1.14030 Alpha virt. eigenvalues -- 1.15211 1.15390 1.16814 1.17149 1.17588 Alpha virt. eigenvalues -- 1.18265 1.18659 1.19844 1.20863 1.21447 Alpha virt. eigenvalues -- 1.23091 1.24381 1.24750 1.26017 1.26345 Alpha virt. eigenvalues -- 1.26841 1.27126 1.28375 1.29584 1.29871 Alpha virt. eigenvalues -- 1.31649 1.32811 1.33353 1.33793 1.34011 Alpha virt. eigenvalues -- 1.34890 1.35385 1.36213 1.36824 1.37693 Alpha virt. eigenvalues -- 1.38209 1.39421 1.40160 1.40860 1.41357 Alpha virt. eigenvalues -- 1.42567 1.44299 1.44422 1.44958 1.45893 Alpha virt. eigenvalues -- 1.46269 1.46358 1.47206 1.48229 1.49787 Alpha virt. eigenvalues -- 1.50644 1.51724 1.52064 1.52435 1.53196 Alpha virt. eigenvalues -- 1.53294 1.54486 1.55885 1.56401 1.56853 Alpha virt. eigenvalues -- 1.58091 1.58994 1.60959 1.61060 1.61658 Alpha virt. eigenvalues -- 1.62508 1.62663 1.63643 1.64176 1.64627 Alpha virt. eigenvalues -- 1.65751 1.65929 1.66720 1.67256 1.68159 Alpha virt. eigenvalues -- 1.68262 1.69746 1.70414 1.70439 1.72024 Alpha virt. eigenvalues -- 1.72693 1.73247 1.73784 1.73946 1.74814 Alpha virt. eigenvalues -- 1.75210 1.75656 1.75896 1.76486 1.77051 Alpha virt. eigenvalues -- 1.77322 1.77730 1.78704 1.79159 1.79638 Alpha virt. eigenvalues -- 1.80179 1.80503 1.81142 1.82242 1.82765 Alpha virt. eigenvalues -- 1.83001 1.83999 1.84847 1.85231 1.85804 Alpha virt. eigenvalues -- 1.86173 1.86919 1.87924 1.88379 1.88506 Alpha virt. eigenvalues -- 1.88719 1.90013 1.90546 1.90858 1.91909 Alpha virt. eigenvalues -- 1.92001 1.92745 1.93111 1.93981 1.94272 Alpha virt. eigenvalues -- 1.94910 1.95669 1.95782 1.96683 1.97620 Alpha virt. eigenvalues -- 1.98418 1.98745 1.99555 1.99929 2.00246 Alpha virt. eigenvalues -- 2.00811 2.01371 2.02125 2.03166 2.03673 Alpha virt. eigenvalues -- 2.04596 2.04876 2.05449 2.06536 2.07203 Alpha virt. eigenvalues -- 2.07931 2.08303 2.09330 2.09820 2.10583 Alpha virt. eigenvalues -- 2.11140 2.11845 2.12709 2.12990 2.13393 Alpha virt. eigenvalues -- 2.13889 2.14334 2.15933 2.16867 2.17903 Alpha virt. eigenvalues -- 2.18277 2.18661 2.19436 2.19893 2.21012 Alpha virt. eigenvalues -- 2.21246 2.21709 2.22884 2.23828 2.24409 Alpha virt. eigenvalues -- 2.25224 2.26280 2.26718 2.27164 2.27809 Alpha virt. eigenvalues -- 2.28418 2.29154 2.29950 2.30641 2.31323 Alpha virt. eigenvalues -- 2.31728 2.33198 2.34949 2.36740 2.37626 Alpha virt. eigenvalues -- 2.38066 2.38277 2.38526 2.39413 2.40888 Alpha virt. eigenvalues -- 2.43465 2.44975 2.45185 2.46053 2.46514 Alpha virt. eigenvalues -- 2.47108 2.48160 2.50472 2.50810 2.52283 Alpha virt. eigenvalues -- 2.52758 2.53145 2.54295 2.54542 2.54838 Alpha virt. eigenvalues -- 2.55511 2.55917 2.56502 2.56782 2.58470 Alpha virt. eigenvalues -- 2.60251 2.60751 2.61942 2.62338 2.63208 Alpha virt. eigenvalues -- 2.64006 2.64314 2.65121 2.65425 2.66732 Alpha virt. eigenvalues -- 2.67135 2.67893 2.68082 2.68722 2.71298 Alpha virt. eigenvalues -- 2.72046 2.73042 2.74374 2.77547 2.77999 Alpha virt. eigenvalues -- 2.78622 2.80337 2.80781 2.82088 2.83170 Alpha virt. eigenvalues -- 2.85133 2.86928 2.88592 2.89010 2.90133 Alpha virt. eigenvalues -- 2.90626 2.91241 2.93633 2.94949 2.95589 Alpha virt. eigenvalues -- 2.97582 2.98151 2.99262 2.99772 3.01190 Alpha virt. eigenvalues -- 3.01653 3.06527 3.08031 3.08511 3.10179 Alpha virt. eigenvalues -- 3.10936 3.12812 3.18302 3.19436 3.20022 Alpha virt. eigenvalues -- 3.25163 3.71428 3.74702 3.82663 3.86734 Alpha virt. eigenvalues -- 3.87993 3.90787 3.93055 3.94080 3.95437 Alpha virt. eigenvalues -- 4.00552 4.02984 4.04752 4.11542 4.15061 Alpha virt. eigenvalues -- 4.18091 4.22995 4.26904 4.27870 4.29616 Alpha virt. eigenvalues -- 4.30271 4.30532 4.33054 4.35758 4.36316 Alpha virt. eigenvalues -- 4.38386 4.39787 4.45481 4.48825 4.51228 Alpha virt. eigenvalues -- 4.54862 4.56314 4.59766 4.60824 4.62606 Alpha virt. eigenvalues -- 4.66018 4.68858 4.73679 4.91735 4.95604 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.283373 2 C 0.379559 3 C 0.043476 4 C 0.066735 5 C -0.186762 6 H 0.167387 7 H 0.149380 8 H 0.180303 9 H 0.184578 10 O -0.561555 11 O -0.519404 12 O -0.618984 13 H 0.403511 14 O -0.613603 15 H 0.399586 16 C 0.558954 17 O -0.437879 18 O -0.438792 19 C -0.237961 20 H 0.156272 21 H 0.193291 22 H 0.172386 23 C 0.035389 24 C 0.393896 25 C 0.026431 26 C 0.143858 27 C 0.034703 28 H 0.176873 29 H 0.146994 30 H 0.167625 31 H 0.170736 32 H 0.165393 33 O -0.519492 34 O -0.558731 35 O -0.666456 36 H 0.440022 37 O -0.642632 38 H 0.423352 39 C 0.638370 40 O -0.433431 41 O -0.465612 42 C -0.250654 43 H 0.154338 44 H 0.174952 45 H 0.230526 46 C 0.006914 47 C 0.330476 48 C 0.073988 49 C 0.095465 50 C 0.106959 51 H 0.192779 52 H 0.152385 53 H 0.168575 54 H 0.192813 55 H 0.147443 56 O -0.516428 57 O -0.634125 58 H 0.410192 59 O -0.644633 60 H 0.425234 61 O -0.660271 62 H 0.422997 63 C 0.617582 64 O -0.437380 65 O -0.459036 66 C -0.212942 67 H 0.172628 68 H 0.176387 69 H 0.161696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283373 2 C 0.564138 3 C 0.210863 4 C 0.216115 5 C -0.006459 10 O -0.561555 11 O -0.519404 12 O -0.215473 14 O -0.214017 16 C 0.558954 17 O -0.437879 18 O -0.438792 19 C 0.283988 23 C 0.212261 24 C 0.559289 25 C 0.173425 26 C 0.311482 27 C 0.205439 33 O -0.519492 34 O -0.558731 35 O -0.226434 37 O -0.219280 39 C 0.638370 40 O -0.433431 41 O -0.465612 42 C 0.309163 46 C 0.199693 47 C 0.477919 48 C 0.226373 49 C 0.264040 50 C 0.299772 56 O -0.516428 57 O -0.223932 59 O -0.219399 61 O -0.237274 63 C 0.617582 64 O -0.437380 65 O -0.459036 66 C 0.297769 Electronic spatial extent (au): = 23163.1365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2181 Y= -0.5538 Z= -0.6373 Tot= 7.2674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -228.0540 YY= -230.5970 ZZ= -226.7100 XY= -31.2214 XZ= 4.3730 YZ= -12.5904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3997 YY= -2.1433 ZZ= 1.7437 XY= -31.2214 XZ= 4.3730 YZ= -12.5904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 503.1451 YYY= 54.0461 ZZZ= -79.0480 XYY= 142.0576 XXY= 79.5201 XXZ= 41.5628 XZZ= -48.4463 YZZ= 17.0063 YYZ= -5.7286 XYZ= -29.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22184.4887 YYYY= -3481.3144 ZZZZ= -3721.0170 XXXY= -1774.7110 XXXZ= 530.2467 YYYX= -454.9870 YYYZ= -322.5841 ZZZX= -4.8483 ZZZY= -283.3801 XXYY= -4619.3299 XXZZ= -3879.9712 YYZZ= -1147.9396 XXYZ= -229.5640 YYXZ= 1.6727 ZZXY= -272.4176 N-N= 5.221659201177D+03 E-N=-1.553063717816D+04 KE= 2.153514045149D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 20:55:40 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 20:55:40 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 20:55:40 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 20:56:19 2014, MaxMem= 1048576000 cpu: 309.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.83983403D+00-2.17898504D-01-2.50750786D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009102 0.000003847 -0.000000970 2 6 -0.000000210 0.000001198 -0.000006403 3 6 0.000009735 0.000001673 -0.000003688 4 6 -0.000006293 0.000004964 0.000000770 5 6 -0.000000438 -0.000002219 -0.000005001 6 1 -0.000001401 0.000000239 -0.000003716 7 1 0.000001967 0.000001948 -0.000003242 8 1 0.000000279 0.000003087 -0.000002818 9 1 -0.000000064 -0.000000717 0.000000000 10 8 0.000003026 -0.000007187 0.000005244 11 8 -0.000003096 0.000003438 0.000008222 12 8 -0.000009488 0.000004953 0.000006237 13 1 0.000005963 -0.000000516 -0.000005533 14 8 0.000002481 -0.000000285 -0.000005506 15 1 -0.000003997 0.000001886 -0.000001686 16 6 -0.000006840 -0.000002201 0.000010489 17 8 0.000004861 -0.000015882 0.000000597 18 8 0.000001544 0.000003745 -0.000001757 19 6 0.000004316 0.000014353 -0.000012643 20 1 0.000001575 -0.000004435 -0.000003082 21 1 -0.000002175 -0.000005714 0.000001471 22 1 -0.000000050 -0.000001850 0.000001317 23 6 0.000006360 0.000000586 -0.000003625 24 6 0.000007918 -0.000012640 0.000007585 25 6 -0.000016794 -0.000007602 -0.000000421 26 6 0.000013291 -0.000001817 0.000000073 27 6 0.000001157 0.000001454 -0.000008513 28 1 0.000000240 -0.000002059 -0.000000278 29 1 0.000001523 0.000000918 0.000001033 30 1 0.000000289 -0.000003740 -0.000000114 31 1 0.000000277 -0.000000839 0.000000451 32 1 0.000000843 0.000002764 0.000000732 33 8 -0.000011746 0.000007722 0.000001288 34 8 0.000000411 0.000005230 -0.000005551 35 8 0.000008012 -0.000000329 -0.000002611 36 1 0.000003245 -0.000002047 0.000000979 37 8 0.000002791 -0.000006278 0.000000813 38 1 -0.000000441 -0.000000492 -0.000002189 39 6 -0.000007213 -0.000010339 0.000003226 40 8 0.000008003 0.000010155 -0.000014792 41 8 0.000003708 -0.000000533 -0.000004015 42 6 -0.000005691 0.000002520 0.000005705 43 1 0.000002346 0.000002335 -0.000001601 44 1 0.000002149 -0.000001283 -0.000003962 45 1 0.000001256 -0.000003116 -0.000000940 46 6 0.000007961 -0.000021475 0.000009918 47 6 -0.000034164 -0.000003071 0.000010194 48 6 0.000002466 -0.000004833 -0.000005725 49 6 0.000011266 0.000017410 0.000013974 50 6 -0.000006244 0.000002094 -0.000005538 51 1 -0.000001125 0.000005339 -0.000003167 52 1 -0.000000944 -0.000002391 0.000002125 53 1 -0.000000121 -0.000003457 0.000003071 54 1 0.000000618 -0.000001635 0.000002027 55 1 0.000002747 0.000002545 0.000002598 56 8 0.000007236 0.000011288 -0.000007683 57 8 0.000013170 0.000007132 0.000008623 58 1 0.000000965 0.000000009 0.000001284 59 8 0.000003104 0.000000888 0.000003099 60 1 0.000001822 0.000000274 0.000004186 61 8 -0.000010952 -0.000013966 -0.000003736 62 1 -0.000000500 -0.000005528 0.000005365 63 6 -0.000009424 0.000014278 -0.000003486 64 8 -0.000001940 0.000002711 0.000004297 65 8 0.000000550 0.000000857 -0.000003036 66 6 0.000004056 -0.000001690 0.000006477 67 1 -0.000000490 0.000003573 0.000001404 68 1 -0.000001392 0.000002588 0.000001664 69 1 -0.000003192 0.000002167 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034164 RMS 0.000006224 Leave Link 716 at Tue Feb 4 20:56:19 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 0.000023769 RMS 0.000003779 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 = .37793D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00304 0.00307 0.00326 0.00497 Eigenvalues --- 0.00601 0.00650 0.00759 0.00795 0.00872 Eigenvalues --- 0.01023 0.01024 0.01145 0.01153 0.01168 Eigenvalues --- 0.01177 0.01230 0.01233 0.01286 0.01303 Eigenvalues --- 0.01304 0.01394 0.01412 0.01443 0.01448 Eigenvalues --- 0.01493 0.01532 0.01537 0.01723 0.01849 Eigenvalues --- 0.02308 0.02403 0.02500 0.02536 0.02961 Eigenvalues --- 0.03017 0.03149 0.03572 0.04317 0.04424 Eigenvalues --- 0.04449 0.04574 0.04646 0.04732 0.04751 Eigenvalues --- 0.04834 0.04935 0.04971 0.04997 0.05167 Eigenvalues --- 0.05194 0.05420 0.05613 0.05730 0.05861 Eigenvalues --- 0.06046 0.06098 0.06402 0.06489 0.06658 Eigenvalues --- 0.06675 0.06690 0.06884 0.06924 0.06996 Eigenvalues --- 0.07097 0.07241 0.07711 0.07943 0.08087 Eigenvalues --- 0.09174 0.09315 0.09613 0.09993 0.09998 Eigenvalues --- 0.10041 0.10685 0.10714 0.10729 0.10895 Eigenvalues --- 0.11201 0.11792 0.12815 0.13581 0.14196 Eigenvalues --- 0.15332 0.15437 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 0.16828 Eigenvalues --- 0.16851 0.16951 0.17603 0.18432 0.19136 Eigenvalues --- 0.19373 0.19564 0.19573 0.19963 0.20180 Eigenvalues --- 0.20425 0.20508 0.23626 0.24887 0.24976 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25746 0.26581 0.26723 0.27490 Eigenvalues --- 0.27714 0.28237 0.28289 0.28324 0.28532 Eigenvalues --- 0.28660 0.28996 0.31294 0.31478 0.33417 Eigenvalues --- 0.33656 0.33764 0.33922 0.34148 0.34160 Eigenvalues --- 0.34255 0.34338 0.34359 0.34361 0.34370 Eigenvalues --- 0.34411 0.34473 0.34479 0.34605 0.34628 Eigenvalues --- 0.34654 0.34673 0.34676 0.34741 0.34912 Eigenvalues --- 0.35172 0.35612 0.36509 0.38340 0.39038 Eigenvalues --- 0.39408 0.39488 0.39642 0.39732 0.40319 Eigenvalues --- 0.40892 0.40997 0.41077 0.41091 0.41253 Eigenvalues --- 0.42284 0.42639 0.43217 0.43681 0.43736 Eigenvalues --- 0.47648 0.48319 0.51660 0.52120 0.52463 Eigenvalues --- 0.52649 0.52964 0.53053 0.53293 0.54417 Eigenvalues --- 0.55829 0.57453 0.58070 0.98156 0.98652 Eigenvalues --- 0.99824 RFO step: Lambda=-7.54554867D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102787 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.83D-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 2.53788 -0.00001 0.00000 -0.00001 -0.00001 2.53787 R2 2.59307 0.00001 0.00000 0.00001 0.00001 2.59308 R3 2.85110 0.00000 0.00000 0.00000 0.00000 2.85110 R4 2.88660 0.00000 0.00000 -0.00001 -0.00001 2.88659 R5 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 R6 2.75038 0.00001 0.00000 0.00001 0.00001 2.75039 R7 2.62316 0.00000 0.00000 0.00000 0.00000 2.62316 R8 2.91771 0.00000 0.00000 0.00002 0.00002 2.91773 R9 2.06711 0.00000 0.00000 -0.00001 -0.00001 2.06710 R10 2.67403 0.00000 0.00000 0.00000 0.00000 2.67403 R11 2.84090 0.00000 0.00000 0.00000 0.00000 2.84090 R12 2.07914 0.00000 0.00000 0.00000 0.00000 2.07913 R13 2.70097 0.00000 0.00000 0.00000 0.00000 2.70097 R14 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R15 2.71122 0.00001 0.00000 0.00002 0.00002 2.71124 R16 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R17 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 R18 2.54402 0.00001 0.00000 0.00001 0.00001 2.54404 R19 2.28709 0.00000 0.00000 0.00000 0.00000 2.28709 R20 2.72255 0.00001 0.00000 0.00003 0.00003 2.72259 R21 2.06764 0.00000 0.00000 -0.00001 -0.00001 2.06763 R22 2.06209 0.00000 0.00000 -0.00001 -0.00001 2.06208 R23 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R24 2.89585 0.00000 0.00000 0.00000 0.00000 2.89585 R25 2.08325 0.00000 0.00000 0.00000 0.00000 2.08324 R26 2.70403 -0.00001 0.00000 -0.00003 -0.00003 2.70400 R27 2.91436 0.00000 0.00000 -0.00001 -0.00001 2.91435 R28 2.90648 0.00000 0.00000 0.00002 0.00002 2.90649 R29 2.07061 0.00000 0.00000 -0.00001 -0.00001 2.07061 R30 2.67829 0.00000 0.00000 0.00001 0.00001 2.67831 R31 2.70359 -0.00001 0.00000 -0.00003 -0.00003 2.70355 R32 2.93789 -0.00001 0.00000 -0.00003 -0.00003 2.93787 R33 2.07463 0.00000 0.00000 -0.00001 -0.00001 2.07462 R34 2.68563 0.00001 0.00000 0.00002 0.00002 2.68565 R35 2.91741 0.00001 0.00000 0.00002 0.00002 2.91744 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.66838 0.00000 0.00000 0.00001 0.00001 2.66839 R38 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R39 2.71919 -0.00001 0.00000 -0.00002 -0.00002 2.71917 R40 1.84927 0.00000 0.00000 0.00000 0.00000 1.84927 R41 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R42 2.52501 0.00001 0.00000 0.00002 0.00002 2.52503 R43 2.29386 0.00000 0.00000 0.00000 0.00000 2.29386 R44 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R45 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R46 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R47 2.06097 0.00000 0.00000 0.00001 0.00001 2.06099 R48 2.90636 0.00000 0.00000 -0.00002 -0.00002 2.90634 R49 2.06540 0.00000 0.00000 0.00001 0.00001 2.06541 R50 2.70380 -0.00001 0.00000 -0.00003 -0.00003 2.70377 R51 2.90011 0.00000 0.00000 0.00000 0.00000 2.90011 R52 2.91906 0.00000 0.00000 -0.00001 -0.00001 2.91905 R53 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07081 R54 2.67946 -0.00001 0.00000 -0.00003 -0.00003 2.67943 R55 2.66771 0.00002 0.00000 0.00004 0.00004 2.66775 R56 2.89922 0.00000 0.00000 0.00000 0.00000 2.89921 R57 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R58 2.68117 0.00000 0.00000 0.00001 0.00001 2.68118 R59 2.97051 -0.00001 0.00000 -0.00004 -0.00004 2.97047 R60 2.06643 0.00000 0.00000 -0.00001 -0.00001 2.06642 R61 2.70116 0.00002 0.00000 0.00005 0.00005 2.70121 R62 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R63 1.83381 0.00000 0.00000 0.00000 0.00000 1.83381 R64 1.83983 0.00000 0.00000 0.00001 0.00001 1.83983 R65 1.84484 0.00000 0.00000 0.00001 0.00001 1.84485 R66 2.53015 0.00000 0.00000 0.00000 0.00000 2.53015 R67 2.29183 0.00000 0.00000 0.00000 0.00000 2.29183 R68 2.72043 0.00000 0.00000 0.00001 0.00001 2.72044 R69 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R70 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R71 2.06240 0.00000 0.00000 -0.00001 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0.00002 0.00002 1.94594 A58 1.83041 0.00000 0.00000 -0.00001 -0.00001 1.83040 A59 1.97070 0.00000 0.00000 -0.00001 -0.00001 1.97068 A60 1.89442 0.00000 0.00000 0.00000 0.00000 1.89441 A61 1.94486 0.00000 0.00000 0.00003 0.00003 1.94489 A62 1.87080 0.00000 0.00000 -0.00002 -0.00002 1.87077 A63 1.89094 0.00000 0.00000 -0.00004 -0.00004 1.89090 A64 1.89328 0.00000 0.00000 0.00003 0.00003 1.89331 A65 1.92128 0.00000 0.00000 -0.00001 -0.00001 1.92128 A66 1.90555 0.00000 0.00000 -0.00001 -0.00001 1.90553 A67 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A68 1.93179 0.00000 0.00000 0.00003 0.00003 1.93182 A69 2.04225 0.00000 0.00000 0.00005 0.00005 2.04229 A70 2.10732 -0.00002 0.00000 -0.00010 -0.00010 2.10723 A71 1.85677 0.00000 0.00000 0.00001 0.00001 1.85679 A72 1.87828 0.00000 0.00000 0.00001 0.00001 1.87829 A73 2.09275 0.00000 0.00000 0.00001 0.00001 2.09275 A74 2.11257 0.00000 0.00000 0.00000 0.00000 2.11256 A75 2.07695 0.00000 0.00000 0.00000 0.00000 2.07694 A76 2.17043 0.00001 0.00000 0.00004 0.00004 2.17047 A77 1.94677 0.00000 0.00000 0.00002 0.00002 1.94678 A78 1.82875 0.00000 0.00000 0.00003 0.00003 1.82878 A79 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A80 1.90519 0.00000 0.00000 -0.00002 -0.00002 1.90517 A81 1.93070 0.00000 0.00000 -0.00001 -0.00001 1.93069 A82 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A83 1.88227 0.00000 0.00000 -0.00005 -0.00005 1.88222 A84 1.90868 0.00000 0.00000 0.00000 0.00000 1.90869 A85 1.94148 -0.00001 0.00000 -0.00004 -0.00004 1.94144 A86 1.91658 0.00000 0.00000 0.00003 0.00003 1.91660 A87 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 A88 1.98524 0.00001 0.00000 0.00005 0.00005 1.98529 A89 1.92962 0.00000 0.00000 -0.00002 -0.00002 1.92961 A90 1.98252 0.00000 0.00000 0.00004 0.00004 1.98256 A91 1.84683 0.00000 0.00000 -0.00003 -0.00003 1.84680 A92 1.82570 0.00000 0.00000 0.00003 0.00003 1.82572 A93 1.93469 0.00000 0.00000 -0.00002 -0.00002 1.93466 A94 1.94657 0.00000 0.00000 0.00000 0.00000 1.94658 A95 1.94822 0.00000 0.00000 -0.00001 -0.00001 1.94821 A96 1.88496 0.00000 0.00000 0.00001 0.00001 1.88497 A97 1.94996 0.00000 0.00000 -0.00004 -0.00004 1.94992 A98 1.88761 0.00000 0.00000 0.00000 0.00000 1.88760 A99 1.85859 0.00000 0.00000 0.00002 0.00002 1.85861 A100 1.93410 0.00000 0.00000 0.00002 0.00002 1.93411 A101 1.96714 0.00000 0.00000 0.00003 0.00003 1.96716 A102 1.86147 0.00000 0.00000 0.00002 0.00002 1.86149 A103 1.91551 0.00000 0.00000 0.00002 0.00002 1.91553 A104 1.90181 0.00000 0.00000 -0.00001 -0.00001 1.90180 A105 1.93752 -0.00001 0.00000 -0.00004 -0.00004 1.93748 A106 1.87660 0.00000 0.00000 -0.00001 -0.00001 1.87659 A107 1.86514 0.00000 0.00000 0.00002 0.00002 1.86516 A108 1.92883 -0.00001 0.00000 -0.00005 -0.00005 1.92878 A109 1.91250 0.00000 0.00000 0.00001 0.00001 1.91251 A110 1.91457 0.00000 0.00000 0.00001 0.00001 1.91459 A111 1.91030 0.00000 0.00000 -0.00001 -0.00001 1.91029 A112 1.93130 0.00000 0.00000 0.00001 0.00001 1.93131 A113 1.98557 0.00000 0.00000 0.00001 0.00001 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0.00010 0.89654 D153 0.88181 0.00000 0.00000 -0.00010 -0.00010 0.88172 D154 2.96807 0.00000 0.00000 -0.00008 -0.00008 2.96798 D155 -1.28728 0.00000 0.00000 -0.00007 -0.00007 -1.28736 D156 2.95303 0.00000 0.00000 -0.00009 -0.00009 2.95294 D157 -1.24390 0.00000 0.00000 -0.00008 -0.00008 -1.24398 D158 0.78393 0.00000 0.00000 -0.00007 -0.00007 0.78386 D159 -1.25064 0.00000 0.00000 -0.00006 -0.00006 -1.25070 D160 0.83561 0.00000 0.00000 -0.00005 -0.00005 0.83557 D161 2.86345 0.00000 0.00000 -0.00004 -0.00004 2.86341 D162 0.65344 0.00000 0.00000 -0.00005 -0.00005 0.65339 D163 2.78480 0.00000 0.00000 -0.00008 -0.00008 2.78472 D164 -1.44946 0.00000 0.00000 -0.00006 -0.00006 -1.44952 D165 -2.24595 0.00000 0.00000 0.00010 0.00010 -2.24585 D166 -0.19383 0.00000 0.00000 0.00011 0.00011 -0.19372 D167 1.91560 0.00000 0.00000 0.00011 0.00011 1.91572 D168 1.97450 0.00000 0.00000 0.00007 0.00007 1.97457 D169 -2.25657 0.00000 0.00000 0.00008 0.00008 -2.25649 D170 -0.14713 0.00000 0.00000 0.00008 0.00008 -0.14705 D171 -0.08900 0.00000 0.00000 0.00011 0.00011 -0.08889 D172 1.96311 0.00000 0.00000 0.00012 0.00012 1.96323 D173 -2.21064 0.00000 0.00000 0.00013 0.00013 -2.21052 D174 1.87998 0.00000 0.00000 -0.00010 -0.00010 1.87988 D175 -0.30624 0.00000 0.00000 -0.00012 -0.00012 -0.30635 D176 -2.38495 0.00000 0.00000 -0.00007 -0.00007 -2.38502 D177 -0.23403 0.00000 0.00000 -0.00012 -0.00012 -0.23415 D178 2.92902 0.00000 0.00000 0.00000 0.00000 2.92902 D179 -2.77128 0.00000 0.00000 -0.00009 -0.00009 -2.77137 D180 -0.69700 0.00000 0.00000 -0.00011 -0.00011 -0.69711 D181 1.44558 0.00000 0.00000 -0.00012 -0.00012 1.44546 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006827 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-3.772771D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 20:56:19 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 -5.274587 -1.046193 0.410065 2 6 0 -3.257907 0.244175 0.488686 3 6 0 -3.414312 0.255045 2.008138 4 6 0 -4.905835 0.502957 2.320906 5 6 0 -5.750229 -0.440331 1.510203 6 1 0 -2.803039 1.072001 2.402426 7 1 0 -5.059233 0.303545 3.391986 8 1 0 -6.772447 -0.641410 1.806733 9 1 0 -3.668178 1.167963 0.070347 10 8 0 -3.999025 -0.878386 -0.067122 11 8 0 -1.932207 0.051151 0.125194 12 8 0 -2.934908 -0.929847 2.615200 13 1 0 -3.474404 -1.668845 2.288377 14 8 0 -5.302554 1.834486 1.985471 15 1 0 -4.818350 2.444961 2.566604 16 6 0 -6.115878 -2.038170 -0.354460 17 8 0 -5.971641 -2.144050 -1.688763 18 8 0 -6.905756 -2.749274 0.224496 19 6 0 -5.366843 -1.120250 -2.502247 20 1 0 -5.578918 -0.121841 -2.108095 21 1 0 -4.289379 -1.273986 -2.580793 22 1 0 -5.836221 -1.226001 -3.482309 23 6 0 -0.292430 1.588036 -0.734747 24 6 0 0.887198 -0.485647 -0.279940 25 6 0 0.498366 -0.851970 -1.722234 26 6 0 -0.968960 -0.445368 -2.036191 27 6 0 -1.464352 0.664659 -1.084418 28 1 0 0.136492 1.961200 -1.679241 29 1 0 0.557942 -1.943675 -1.821665 30 1 0 -0.937455 -0.042904 -3.053927 31 1 0 -2.268922 1.240531 -1.548618 32 1 0 0.284317 -1.075193 0.419751 33 8 0 0.713819 0.891491 0.006706 34 8 0 2.231113 -0.850478 0.048038 35 8 0 1.339235 -0.202705 -2.666249 36 1 0 2.136541 -0.762818 -2.756902 37 8 0 -1.853452 -1.545991 -2.049926 38 1 0 -2.249648 -1.617090 -1.162417 39 6 0 -0.770299 2.790562 0.104289 40 8 0 0.120589 3.659365 0.591018 41 8 0 -1.952381 2.991937 0.292918 42 6 0 1.543561 3.569261 0.380366 43 1 0 1.779516 3.261969 -0.642686 44 1 0 1.913976 4.582459 0.544383 45 1 0 1.990768 2.882923 1.100375 46 6 0 4.242698 0.003395 1.019844 47 6 0 5.942709 -1.341485 0.022906 48 6 0 5.630040 -0.503832 -1.236719 49 6 0 4.119902 -0.401968 -1.487456 50 6 0 3.322037 0.051287 -0.211188 51 1 0 4.949422 0.833487 0.941996 52 1 0 6.087553 -1.006103 -2.100879 53 1 0 3.982647 0.343420 -2.275684 54 1 0 2.938369 1.060390 -0.337190 55 1 0 5.976384 -2.408762 -0.223297 56 8 0 4.952915 -1.238593 1.032924 57 8 0 7.199785 -0.891805 0.481686 58 1 0 7.395728 -1.345628 1.316759 59 8 0 6.108706 0.826246 -1.114984 60 1 0 6.958127 0.768321 -0.642733 61 8 0 3.627444 -1.648740 -1.983720 62 1 0 3.116067 -2.038014 -1.248851 63 6 0 3.460164 0.281496 2.310391 64 8 0 3.114828 -0.669063 3.187792 65 8 0 3.165325 1.434789 2.542410 66 6 0 3.170533 -2.086231 2.940886 67 1 0 2.484545 -2.519182 3.671342 68 1 0 2.840879 -2.322870 1.930158 69 1 0 4.180354 -2.465788 3.106093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787776 0.0491320 0.0468987 Leave Link 202 at Tue Feb 4 20:56:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5221.7275304266 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 20:56:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.00D-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= 622 626 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 20:56:21 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 20:56:21 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_Geom5-160220/Gau-125092.chk" B after Tr= -0.000078 0.000123 -0.000202 Rot= 1.000000 0.000024 -0.000004 -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 20:56:22 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= -2172.16624115956 DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624115956 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=3.06D-04 OVMax= 4.56D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 E= -2172.16624467110 Delta-E= -0.000003511534 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624467110 IErMin= 2 ErrMin= 7.57D-06 ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.105D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=9.51D-05 DE=-3.51D-06 OVMax= 9.46D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 1.00D+00 1.06D+00 E= -2172.16624464410 Delta-E= 0.000000026996 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16624467110 IErMin= 2 ErrMin= 7.57D-06 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.672D+00 0.378D+00 Coeff: -0.502D-01 0.672D+00 0.378D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=7.59D-05 DE= 2.70D-08 OVMax= 8.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.08D+00 4.21D-01 E= -2172.16624472969 Delta-E= -0.000000085588 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624472969 IErMin= 4 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.228D+00 0.208D+00 0.584D+00 Coeff: -0.193D-01 0.228D+00 0.208D+00 0.584D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.50D-05 DE=-8.56D-08 OVMax= 1.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.60D-08 CP: 1.00D+00 1.08D+00 4.51D-01 6.30D-01 E= -2172.16624473294 Delta-E= -0.000000003250 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624473294 IErMin= 5 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-10 BMatP= 5.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.667D-01 0.865D-01 0.357D+00 0.496D+00 Coeff: -0.627D-02 0.667D-01 0.865D-01 0.357D+00 0.496D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=3.14D-06 DE=-3.25D-09 OVMax= 4.30D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.08D+00 4.68D-01 7.23D-01 6.29D-01 E= -2172.16624473376 Delta-E= -0.000000000825 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624473376 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 8.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03 0.100D-02 0.140D-01 0.953D-01 0.220D+00 0.670D+00 Coeff: -0.474D-03 0.100D-02 0.140D-01 0.953D-01 0.220D+00 0.670D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=6.34D-07 DE=-8.25D-10 OVMax= 8.01D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.08D+00 4.72D-01 7.32D-01 6.67D-01 CP: 7.52D-01 E= -2172.16624473379 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16624473379 IErMin= 7 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.743D-02-0.220D-02 0.137D-01 0.676D-01 0.369D+00 Coeff-Com: 0.559D+00 Coeff: 0.443D-03-0.743D-02-0.220D-02 0.137D-01 0.676D-01 0.369D+00 Coeff: 0.559D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=3.27D-07 DE=-2.27D-11 OVMax= 3.44D-07 SCF Done: E(RB3LYP) = -2172.16624473 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0087 KE= 2.153514414636D+03 PE=-1.553077314080D+04 EE= 5.983364951001D+03 Leave Link 502 at Tue Feb 4 20:57:54 2014, MaxMem= 1048576000 cpu: 732.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 20:57:54 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 20:57:54 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 20:58:34 2014, MaxMem= 1048576000 cpu: 314.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84115540D+00-2.20059779D-01-2.48755949D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003779 -0.000002327 0.000001590 2 6 -0.000001351 0.000002900 -0.000003566 3 6 0.000001626 -0.000002317 -0.000004399 4 6 -0.000005733 0.000003809 -0.000000401 5 6 0.000002194 0.000000523 -0.000001720 6 1 -0.000000350 0.000002687 -0.000001869 7 1 0.000000881 0.000001469 -0.000002017 8 1 -0.000000976 0.000003474 -0.000001810 9 1 -0.000001424 0.000002573 -0.000003875 10 8 0.000012071 -0.000002896 -0.000005125 11 8 -0.000002242 -0.000002721 0.000003521 12 8 -0.000007867 0.000004162 0.000007236 13 1 0.000005183 0.000001811 -0.000006399 14 8 0.000003176 0.000000363 -0.000004937 15 1 -0.000004018 0.000002151 -0.000002656 16 6 -0.000013244 0.000009952 0.000002924 17 8 0.000007964 -0.000011018 -0.000001923 18 8 0.000004186 -0.000001692 -0.000001377 19 6 0.000001114 0.000003556 0.000000071 20 1 0.000001845 -0.000003093 -0.000000683 21 1 0.000003437 -0.000003627 0.000001088 22 1 0.000001279 -0.000002894 -0.000000197 23 6 0.000008597 0.000006062 0.000005289 24 6 0.000009962 0.000008786 -0.000010647 25 6 -0.000009494 0.000000414 -0.000006675 26 6 0.000004749 -0.000000295 0.000001256 27 6 0.000002477 0.000000112 -0.000012643 28 1 -0.000000999 0.000004556 -0.000001730 29 1 0.000000461 -0.000002312 0.000001972 30 1 0.000000414 -0.000000559 0.000000473 31 1 0.000002432 -0.000002050 0.000000163 32 1 0.000002268 0.000001916 0.000003022 33 8 -0.000026865 -0.000030131 0.000001982 34 8 0.000002794 -0.000006204 0.000015549 35 8 -0.000031229 0.000015972 0.000000110 36 1 -0.000002589 -0.000014765 -0.000004698 37 8 -0.000006960 -0.000004836 0.000005433 38 1 0.000000650 -0.000000073 -0.000000299 39 6 0.000015341 0.000012321 0.000008549 40 8 -0.000019364 -0.000000653 -0.000024607 41 8 -0.000011168 -0.000012171 -0.000007605 42 6 0.000008646 0.000006924 0.000013838 43 1 -0.000002737 0.000006412 -0.000006063 44 1 -0.000003527 0.000004860 -0.000003069 45 1 0.000000649 0.000019532 -0.000021336 46 6 0.000003790 -0.000009505 -0.000000106 47 6 -0.000012968 -0.000005395 0.000004504 48 6 0.000001981 -0.000002683 0.000000785 49 6 0.000020203 0.000014385 0.000014883 50 6 -0.000004432 -0.000001221 -0.000008234 51 1 0.000001681 0.000002212 0.000000874 52 1 0.000000856 -0.000001185 0.000003727 53 1 0.000002517 -0.000005271 0.000002427 54 1 0.000003237 -0.000004655 0.000000797 55 1 0.000001097 -0.000000262 0.000004852 56 8 0.000005140 0.000011061 -0.000002521 57 8 0.000005457 0.000003248 0.000008193 58 1 0.000000829 0.000000003 0.000002118 59 8 -0.000003662 -0.000000615 -0.000000456 60 1 -0.000000070 -0.000001639 0.000002309 61 8 0.000021585 -0.000016143 -0.000002473 62 1 0.000000994 -0.000000800 0.000006058 63 6 0.000010932 -0.000015554 0.000007178 64 8 -0.000003850 0.000014126 -0.000001246 65 8 0.000002004 -0.000006989 0.000013348 66 6 -0.000000228 -0.000005564 0.000003330 67 1 -0.000001199 0.000004685 0.000003019 68 1 -0.000001428 0.000002809 0.000002234 69 1 -0.000002948 0.000004289 0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031229 RMS 0.000007617 Leave Link 716 at Tue Feb 4 20:58:34 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 0.000176427 RMS 0.000018973 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 = .18973D-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= 1.56D-07 DEPred=-3.77D-08 R=-4.13D+00 Trust test=-4.13D+00 RLast= 3.25D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00301 0.00305 0.00320 0.00461 0.00498 Eigenvalues --- 0.00579 0.00654 0.00730 0.00817 0.00872 Eigenvalues --- 0.00939 0.01033 0.01094 0.01151 0.01166 Eigenvalues --- 0.01177 0.01231 0.01233 0.01278 0.01303 Eigenvalues --- 0.01390 0.01405 0.01406 0.01445 0.01448 Eigenvalues --- 0.01530 0.01535 0.01657 0.01727 0.01843 Eigenvalues --- 0.02307 0.02397 0.02491 0.02799 0.02963 Eigenvalues --- 0.03115 0.03410 0.03571 0.04311 0.04424 Eigenvalues --- 0.04447 0.04573 0.04651 0.04739 0.04767 Eigenvalues --- 0.04838 0.04935 0.04997 0.05122 0.05175 Eigenvalues --- 0.05195 0.05611 0.05676 0.05846 0.05872 Eigenvalues --- 0.06082 0.06284 0.06409 0.06483 0.06663 Eigenvalues --- 0.06690 0.06777 0.06921 0.06962 0.07018 Eigenvalues --- 0.07210 0.07537 0.07710 0.08018 0.08079 Eigenvalues --- 0.09176 0.09304 0.09614 0.09992 0.10019 Eigenvalues --- 0.10039 0.10685 0.10703 0.10723 0.11048 Eigenvalues --- 0.11246 0.11786 0.12838 0.13610 0.14188 Eigenvalues --- 0.15295 0.15809 0.15909 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 0.16262 0.16759 Eigenvalues --- 0.16921 0.17022 0.17612 0.18887 0.19114 Eigenvalues --- 0.19439 0.19517 0.19697 0.19987 0.20178 Eigenvalues --- 0.20379 0.20920 0.23590 0.23968 0.24891 Eigenvalues --- 0.24976 0.24988 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25710 0.26549 0.26687 0.27476 0.27666 Eigenvalues --- 0.28152 0.28277 0.28306 0.28532 0.28650 Eigenvalues --- 0.28993 0.31287 0.31473 0.33412 0.33653 Eigenvalues --- 0.33764 0.33910 0.34134 0.34156 0.34254 Eigenvalues --- 0.34309 0.34346 0.34359 0.34365 0.34399 Eigenvalues --- 0.34460 0.34473 0.34524 0.34602 0.34625 Eigenvalues --- 0.34647 0.34672 0.34678 0.34910 0.35162 Eigenvalues --- 0.35608 0.36312 0.37024 0.37932 0.39222 Eigenvalues --- 0.39407 0.39629 0.39639 0.40063 0.40201 Eigenvalues --- 0.40605 0.41019 0.41091 0.41207 0.42216 Eigenvalues --- 0.42629 0.43216 0.43533 0.43679 0.47611 Eigenvalues --- 0.48294 0.51635 0.52100 0.52458 0.52641 Eigenvalues --- 0.52963 0.53051 0.53292 0.54358 0.55496 Eigenvalues --- 0.56265 0.57710 0.57960 0.98180 0.98659 Eigenvalues --- 0.99805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.03309375D-07. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.56D-07 SmlDif= 1.00D-05 RMS Error= 0.3215956013D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.16286 0.83714 Iteration 1 RMS(Cart)= 0.00098357 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.22D-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 2.53787 0.00000 0.00001 -0.00002 -0.00001 2.53786 R2 2.59308 0.00000 -0.00001 0.00002 0.00001 2.59309 R3 2.85110 -0.00001 0.00000 -0.00001 0.00000 2.85110 R4 2.88659 0.00000 0.00001 -0.00001 -0.00001 2.88659 R5 2.06726 0.00000 0.00000 -0.00001 0.00000 2.06725 R6 2.75039 -0.00001 -0.00001 0.00002 0.00001 2.75040 R7 2.62316 -0.00001 0.00000 0.00000 0.00000 2.62316 R8 2.91773 0.00000 -0.00002 0.00003 0.00002 2.91775 R9 2.06710 0.00000 0.00001 -0.00001 -0.00001 2.06710 R10 2.67403 0.00000 0.00000 0.00000 0.00000 2.67402 R11 2.84090 0.00000 0.00000 0.00001 0.00000 2.84090 R12 2.07913 0.00000 0.00000 -0.00001 0.00000 2.07913 R13 2.70097 0.00000 0.00000 -0.00001 0.00000 2.70096 R14 2.04693 0.00000 0.00000 -0.00001 0.00000 2.04692 R15 2.71124 0.00000 -0.00002 0.00004 0.00002 2.71126 R16 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R17 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 R18 2.54404 0.00000 -0.00001 0.00002 0.00001 2.54405 R19 2.28709 0.00000 0.00000 -0.00001 0.00000 2.28709 R20 2.72259 0.00000 -0.00003 0.00006 0.00003 2.72262 R21 2.06763 0.00000 0.00001 -0.00001 -0.00001 2.06762 R22 2.06208 0.00000 0.00001 -0.00001 -0.00001 2.06208 R23 2.06320 0.00000 0.00000 -0.00001 0.00000 2.06319 R24 2.89585 -0.00001 0.00000 0.00000 0.00000 2.89585 R25 2.08324 0.00000 0.00000 -0.00001 0.00000 2.08324 R26 2.70400 0.00005 0.00003 -0.00003 -0.00001 2.70400 R27 2.91435 0.00002 0.00001 0.00000 0.00001 2.91436 R28 2.90649 0.00002 -0.00001 0.00004 0.00002 2.90651 R29 2.07061 0.00000 0.00000 -0.00001 -0.00001 2.07060 R30 2.67831 0.00005 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D130 -0.82603 0.00001 0.00002 -0.00004 -0.00002 -0.82605 D131 -2.86485 0.00002 0.00006 -0.00011 -0.00005 -2.86490 D132 1.82027 -0.00001 -0.00015 0.00003 -0.00013 1.82014 D133 -1.34251 -0.00001 -0.00006 -0.00020 -0.00026 -1.34277 D134 -2.43554 0.00000 -0.00009 -0.00008 -0.00017 -2.43571 D135 0.68487 0.00000 0.00001 -0.00031 -0.00030 0.68457 D136 -0.34435 -0.00001 -0.00015 0.00000 -0.00014 -0.34449 D137 2.77606 -0.00001 -0.00005 -0.00023 -0.00028 2.77578 D138 1.48889 0.00000 -0.00003 0.00007 0.00004 1.48893 D139 -0.58390 0.00000 -0.00003 0.00008 0.00005 -0.58385 D140 -2.71528 0.00000 -0.00003 0.00005 0.00003 -2.71526 D141 -0.55729 -0.00001 0.00001 0.00000 0.00001 -0.55728 D142 -2.63008 0.00000 0.00001 0.00002 0.00002 -2.63006 D143 1.52172 0.00000 0.00001 -0.00001 0.00000 1.52172 D144 -2.69843 0.00000 0.00002 -0.00002 0.00000 -2.69844 D145 1.51196 0.00000 0.00001 0.00000 0.00001 1.51197 D146 -0.61942 0.00000 0.00002 -0.00004 -0.00001 -0.61943 D147 -0.49018 0.00000 -0.00007 0.00006 -0.00001 -0.49019 D148 -2.59593 0.00000 -0.00005 0.00005 -0.00001 -2.59593 D149 1.59497 0.00000 -0.00007 0.00006 -0.00001 1.59497 D150 3.06041 0.00000 -0.00011 0.00024 0.00012 3.06054 D151 -1.13022 0.00000 -0.00007 0.00015 0.00008 -1.13013 D152 0.89654 0.00000 -0.00008 0.00019 0.00011 0.89664 D153 0.88172 0.00001 0.00008 -0.00002 0.00006 0.88177 D154 2.96798 0.00001 0.00007 0.00000 0.00007 2.96805 D155 -1.28736 0.00000 0.00006 0.00001 0.00007 -1.28728 D156 2.95294 0.00000 0.00008 -0.00003 0.00005 2.95299 D157 -1.24398 0.00000 0.00006 0.00000 0.00006 -1.24392 D158 0.78386 0.00000 0.00006 0.00001 0.00007 0.78393 D159 -1.25070 0.00000 0.00005 0.00004 0.00009 -1.25061 D160 0.83557 0.00000 0.00004 0.00006 0.00010 0.83567 D161 2.86341 0.00000 0.00003 0.00008 0.00011 2.86352 D162 0.65339 0.00000 0.00005 -0.00008 -0.00004 0.65335 D163 2.78472 0.00000 0.00006 -0.00015 -0.00008 2.78464 D164 -1.44952 0.00000 0.00005 -0.00011 -0.00006 -1.44957 D165 -2.24585 0.00002 -0.00009 -0.00001 -0.00009 -2.24594 D166 -0.19372 0.00000 -0.00009 -0.00003 -0.00012 -0.19384 D167 1.91572 0.00000 -0.00010 -0.00002 -0.00011 1.91560 D168 1.97457 0.00001 -0.00006 -0.00006 -0.00012 1.97446 D169 -2.25649 -0.00001 -0.00007 -0.00007 -0.00014 -2.25663 D170 -0.14705 0.00000 -0.00007 -0.00006 -0.00013 -0.14718 D171 -0.08889 0.00000 -0.00009 -0.00001 -0.00010 -0.08900 D172 1.96323 -0.00002 -0.00010 -0.00003 -0.00013 1.96311 D173 -2.21052 -0.00001 -0.00011 -0.00002 -0.00012 -2.21064 D174 1.87988 0.00001 0.00008 -0.00018 -0.00009 1.87978 D175 -0.30635 0.00000 0.00010 -0.00020 -0.00010 -0.30646 D176 -2.38502 0.00000 0.00006 -0.00015 -0.00008 -2.38510 D177 -0.23415 0.00000 0.00010 -0.00025 -0.00015 -0.23430 D178 2.92902 0.00000 0.00000 -0.00001 -0.00001 2.92901 D179 -2.77137 0.00000 0.00008 -0.00017 -0.00009 -2.77146 D180 -0.69711 0.00000 0.00009 -0.00020 -0.00011 -0.69721 D181 1.44546 0.00000 0.00010 -0.00022 -0.00012 1.44534 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006216 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-1.954710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 20:58:34 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 -5.274574 -1.046139 0.410313 2 6 0 -3.257827 0.244117 0.488806 3 6 0 -3.414176 0.255131 2.008260 4 6 0 -4.905694 0.503099 2.321061 5 6 0 -5.750171 -0.440144 1.510390 6 1 0 -2.802890 1.072117 2.402460 7 1 0 -5.059058 0.303693 3.392144 8 1 0 -6.772419 -0.641082 1.806909 9 1 0 -3.668129 1.167863 0.070406 10 8 0 -3.998969 -0.878514 -0.066839 11 8 0 -1.932135 0.051091 0.125293 12 8 0 -2.934762 -0.929707 2.615416 13 1 0 -3.474053 -1.668785 2.288438 14 8 0 -5.302369 1.834643 1.985638 15 1 0 -4.818239 2.445094 2.566857 16 6 0 -6.115946 -2.038102 -0.354138 17 8 0 -5.971607 -2.144182 -1.688421 18 8 0 -6.905946 -2.749037 0.224856 19 6 0 -5.366674 -1.120514 -2.502000 20 1 0 -5.578566 -0.122049 -2.107903 21 1 0 -4.289243 -1.274454 -2.580555 22 1 0 -5.836107 -1.226247 -3.482035 23 6 0 -0.292359 1.587938 -0.734656 24 6 0 0.887213 -0.485774 -0.279820 25 6 0 0.498437 -0.852012 -1.722163 26 6 0 -0.968876 -0.445449 -2.036125 27 6 0 -1.464285 0.664573 -1.084347 28 1 0 0.136625 1.961045 -1.679143 29 1 0 0.558065 -1.943703 -1.821682 30 1 0 -0.937369 -0.042977 -3.053857 31 1 0 -2.268852 1.240456 -1.548534 32 1 0 0.284298 -1.075367 0.419797 33 8 0 0.713781 0.891355 0.006903 34 8 0 2.231107 -0.850633 0.048209 35 8 0 1.339298 -0.202630 -2.666115 36 1 0 2.136615 -0.762721 -2.756831 37 8 0 -1.853339 -1.546099 -2.049892 38 1 0 -2.249595 -1.617193 -1.162412 39 6 0 -0.770306 2.790525 0.104254 40 8 0 0.120337 3.660369 0.589594 41 8 0 -1.952379 2.991252 0.293622 42 6 0 1.543206 3.571368 0.377783 43 1 0 1.778566 3.263901 -0.645352 44 1 0 1.912923 4.584935 0.541093 45 1 0 1.991612 2.885680 1.097664 46 6 0 4.242617 0.002802 1.020511 47 6 0 5.942790 -1.341453 0.023023 48 6 0 5.630130 -0.503264 -1.236237 49 6 0 4.119995 -0.401436 -1.486964 50 6 0 3.322036 0.051248 -0.210565 51 1 0 4.949255 0.833016 0.943110 52 1 0 6.087713 -1.005113 -2.100606 53 1 0 3.982681 0.344236 -2.274909 54 1 0 2.938370 1.060402 -0.336134 55 1 0 5.976593 -2.408607 -0.223682 56 8 0 4.952950 -1.239112 1.033028 57 8 0 7.199826 -0.891869 0.482063 58 1 0 7.395823 -1.346126 1.316886 59 8 0 6.108688 0.826796 -1.113847 60 1 0 6.958067 0.768722 -0.641532 61 8 0 3.627655 -1.648090 -1.983710 62 1 0 3.116365 -2.037742 -1.248976 63 6 0 3.459948 0.280180 2.311131 64 8 0 3.114515 -0.670906 3.187925 65 8 0 3.165223 1.433356 2.543865 66 6 0 3.170092 -2.087919 2.940071 67 1 0 2.484138 -2.521308 3.670298 68 1 0 2.840312 -2.323840 1.929214 69 1 0 4.179894 -2.467677 3.104905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787575 0.0491298 0.0469007 Leave Link 202 at Tue Feb 4 20:58:34 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 5221.6450188401 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 20:58:34 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= 1.00D-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= 622 626 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 20:58:36 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 20:58:36 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_Geom5-160220/Gau-125092.chk" B after Tr= 0.000006 -0.000122 0.000251 Rot= 1.000000 -0.000016 0.000006 0.000006 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 20:58:37 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16624156857 DIIS: error= 4.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624156857 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.53D-04 OVMax= 3.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 E= -2172.16624479827 Delta-E= -0.000003229698 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624479827 IErMin= 2 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-08 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.104D+01 Coeff: -0.354D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=1.20D-04 DE=-3.23D-06 OVMax= 1.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.56D-07 CP: 1.00D+00 1.05D+00 E= -2172.16624472947 Delta-E= 0.000000068802 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16624479827 IErMin= 2 ErrMin= 7.48D-06 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.696D+00 0.354D+00 Coeff: -0.502D-01 0.696D+00 0.354D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=9.18D-05 DE= 6.88D-08 OVMax= 9.86D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.08D+00 3.69D-01 E= -2172.16624485856 Delta-E= -0.000000129090 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624485856 IErMin= 4 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.208D+00 0.170D+00 0.639D+00 Coeff: -0.174D-01 0.208D+00 0.170D+00 0.639D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.01D-05 DE=-1.29D-07 OVMax= 1.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 1.08D+00 4.13D-01 7.19D-01 E= -2172.16624486157 Delta-E= -0.000000003005 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624486157 IErMin= 5 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.605D-01 0.671D-01 0.359D+00 0.519D+00 Coeff: -0.564D-02 0.605D-01 0.671D-01 0.359D+00 0.519D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=2.86D-06 DE=-3.00D-09 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.08D+00 4.24D-01 7.94D-01 6.54D-01 E= -2172.16624486204 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624486204 IErMin= 6 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.130D-02 0.102D-01 0.957D-01 0.245D+00 0.648D+00 Coeff: -0.486D-03 0.130D-02 0.102D-01 0.957D-01 0.245D+00 0.648D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.03D-06 DE=-4.69D-10 OVMax= 1.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 1.00D+00 1.08D+00 4.25D-01 8.02D-01 7.08D-01 CP: 7.66D-01 E= -2172.16624486191 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16624486204 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.752D-02-0.290D-02 0.113D-01 0.825D-01 0.402D+00 Coeff-Com: 0.514D+00 Coeff: 0.441D-03-0.752D-02-0.290D-02 0.113D-01 0.825D-01 0.402D+00 Coeff: 0.514D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=4.43D-07 DE= 1.22D-10 OVMax= 9.18D-07 SCF Done: E(RB3LYP) = -2172.16624486 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0087 KE= 2.153514025690D+03 PE=-1.553060883466D+04 EE= 5.983283545271D+03 Leave Link 502 at Tue Feb 4 21:00:09 2014, MaxMem= 1048576000 cpu: 735.9 (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 21:00:10 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 21:00:10 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 21:00:48 2014, MaxMem= 1048576000 cpu: 309.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84094804D+00-2.18219030D-01-2.51321443D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002455 -0.000005278 0.000001916 2 6 -0.000001236 0.000006284 0.000000612 3 6 -0.000002398 -0.000000864 -0.000002728 4 6 -0.000002863 0.000000722 -0.000001913 5 6 0.000004373 0.000003699 0.000001347 6 1 -0.000000128 0.000002678 -0.000002738 7 1 -0.000000233 0.000001193 -0.000000926 8 1 -0.000002397 0.000003366 -0.000001373 9 1 -0.000002786 -0.000000191 -0.000004627 10 8 0.000017789 -0.000002810 -0.000010092 11 8 -0.000004958 -0.000013243 -0.000011677 12 8 -0.000008069 0.000001505 0.000007293 13 1 0.000004541 0.000003531 -0.000006777 14 8 0.000001242 0.000002741 -0.000004568 15 1 -0.000002569 0.000001069 -0.000003874 16 6 -0.000007562 0.000011359 -0.000000550 17 8 0.000007255 -0.000004295 -0.000004133 18 8 0.000001546 -0.000003044 -0.000002148 19 6 -0.000002683 -0.000006430 0.000007546 20 1 0.000001501 -0.000001870 0.000000465 21 1 0.000004917 -0.000000276 -0.000001505 22 1 0.000001305 -0.000003952 -0.000001993 23 6 0.000007948 -0.000004210 0.000006882 24 6 0.000008689 0.000013605 -0.000013745 25 6 0.000004016 0.000005725 -0.000005700 26 6 -0.000003895 0.000001981 0.000001611 27 6 -0.000002944 -0.000001372 -0.000001278 28 1 0.000001168 0.000001219 -0.000001566 29 1 0.000000636 -0.000004482 0.000003393 30 1 0.000000205 0.000000547 0.000000090 31 1 -0.000000696 -0.000004798 -0.000003154 32 1 -0.000000213 0.000003816 0.000004575 33 8 -0.000008271 0.000002122 0.000008052 34 8 -0.000001577 -0.000003133 0.000008924 35 8 -0.000038642 0.000015115 0.000001378 36 1 0.000006896 -0.000007934 0.000000233 37 8 -0.000009014 -0.000002808 0.000008191 38 1 0.000000962 -0.000000084 0.000003352 39 6 -0.000002907 0.000017844 -0.000044453 40 8 0.000007847 0.000006649 -0.000000116 41 8 0.000003152 -0.000004291 0.000016749 42 6 -0.000011403 -0.000017277 0.000005461 43 1 -0.000002656 -0.000003527 -0.000007691 44 1 -0.000003321 -0.000000374 -0.000000256 45 1 0.000001523 -0.000004031 -0.000000306 46 6 -0.000005039 0.000006384 -0.000008740 47 6 0.000003489 -0.000005689 0.000003950 48 6 0.000000159 -0.000001130 0.000010184 49 6 0.000004907 0.000008580 0.000005703 50 6 0.000003626 -0.000008111 -0.000003411 51 1 0.000000645 -0.000002324 0.000004832 52 1 0.000002251 0.000000683 0.000003790 53 1 -0.000001643 -0.000008116 -0.000002849 54 1 0.000001104 -0.000001325 0.000000647 55 1 0.000000040 -0.000002583 0.000006745 56 8 0.000003256 0.000003541 -0.000000888 57 8 -0.000000887 0.000000112 0.000005698 58 1 -0.000000021 0.000000577 0.000003535 59 8 -0.000006219 -0.000001058 -0.000006867 60 1 -0.000002269 -0.000003110 0.000001321 61 8 0.000031731 -0.000016317 0.000000493 62 1 0.000004696 0.000005102 0.000003045 63 6 0.000027286 0.000010895 0.000013961 64 8 -0.000008635 -0.000000117 0.000003215 65 8 -0.000014334 -0.000002668 -0.000008399 66 6 -0.000001471 0.000000658 0.000002949 67 1 -0.000002090 0.000004223 0.000004168 68 1 -0.000000602 0.000001029 0.000003417 69 1 -0.000001613 0.000004566 0.000005321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044453 RMS 0.000007532 Leave Link 716 at Tue Feb 4 21:00:48 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 0.000073236 RMS 0.000012125 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 = .12125D-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= -1.28D-07 DEPred=-1.95D-07 R= 6.55D-01 Trust test= 6.55D-01 RLast= 3.58D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00204 0.00303 0.00309 0.00359 0.00487 Eigenvalues --- 0.00502 0.00632 0.00660 0.00810 0.00877 Eigenvalues --- 0.00914 0.01035 0.01081 0.01151 0.01166 Eigenvalues --- 0.01231 0.01231 0.01257 0.01303 0.01368 Eigenvalues --- 0.01392 0.01404 0.01445 0.01447 0.01529 Eigenvalues --- 0.01535 0.01586 0.01723 0.01841 0.02301 Eigenvalues --- 0.02384 0.02469 0.02484 0.02918 0.03089 Eigenvalues --- 0.03303 0.03555 0.04223 0.04302 0.04424 Eigenvalues --- 0.04467 0.04572 0.04659 0.04766 0.04810 Eigenvalues --- 0.04853 0.04948 0.04997 0.05162 0.05193 Eigenvalues --- 0.05342 0.05619 0.05646 0.05860 0.05890 Eigenvalues --- 0.06102 0.06280 0.06455 0.06602 0.06650 Eigenvalues --- 0.06759 0.06790 0.06923 0.07014 0.07173 Eigenvalues --- 0.07461 0.07703 0.07784 0.08038 0.08487 Eigenvalues --- 0.09194 0.09318 0.09873 0.09992 0.10031 Eigenvalues --- 0.10069 0.10685 0.10706 0.10725 0.11080 Eigenvalues --- 0.11265 0.11780 0.12908 0.13638 0.14250 Eigenvalues --- 0.15629 0.15750 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 0.16048 0.16257 0.16918 Eigenvalues --- 0.17021 0.17605 0.17740 0.18870 0.19137 Eigenvalues --- 0.19354 0.19515 0.19751 0.20124 0.20332 Eigenvalues --- 0.20679 0.21616 0.23635 0.24643 0.24898 Eigenvalues --- 0.24976 0.24988 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25698 Eigenvalues --- 0.26472 0.26592 0.27461 0.27654 0.28058 Eigenvalues --- 0.28125 0.28306 0.28531 0.28649 0.28986 Eigenvalues --- 0.31276 0.31462 0.33403 0.33643 0.33763 Eigenvalues --- 0.33869 0.34074 0.34154 0.34234 0.34260 Eigenvalues --- 0.34334 0.34347 0.34362 0.34391 0.34445 Eigenvalues --- 0.34465 0.34484 0.34596 0.34622 0.34643 Eigenvalues --- 0.34655 0.34678 0.34908 0.35154 0.35585 Eigenvalues --- 0.35858 0.36840 0.37617 0.37906 0.39125 Eigenvalues --- 0.39452 0.39625 0.39899 0.40097 0.40493 Eigenvalues --- 0.40965 0.41091 0.41120 0.42170 0.42614 Eigenvalues --- 0.43213 0.43437 0.43664 0.47317 0.48219 Eigenvalues --- 0.49517 0.51697 0.52169 0.52470 0.52638 Eigenvalues --- 0.52964 0.53052 0.53291 0.54300 0.55581 Eigenvalues --- 0.57370 0.57689 0.61650 0.98174 0.98654 Eigenvalues --- 0.99790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.60187094D-08. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -1.56D-07 SmlDif= 1.00D-05 RMS Error= 0.2369531069D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.51387 0.17304 0.31309 Iteration 1 RMS(Cart)= 0.00103524 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.92D-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 2.53786 0.00000 0.00001 -0.00005 -0.00004 2.53782 R2 2.59309 0.00000 -0.00001 0.00005 0.00004 2.59313 R3 2.85110 -0.00001 0.00000 -0.00002 -0.00002 2.85108 R4 2.88659 0.00000 0.00000 -0.00003 -0.00002 2.88656 R5 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06724 R6 2.75040 -0.00001 -0.00001 0.00004 0.00003 2.75043 R7 2.62316 -0.00001 0.00000 -0.00001 -0.00001 2.62314 R8 2.91775 0.00000 -0.00002 0.00010 0.00008 2.91783 R9 2.06710 0.00000 0.00000 -0.00003 -0.00002 2.06707 R10 2.67402 0.00000 0.00000 -0.00001 -0.00001 2.67402 R11 2.84090 0.00000 0.00000 0.00001 0.00001 2.84091 R12 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07912 R13 2.70096 0.00000 0.00000 -0.00002 -0.00002 2.70095 R14 2.04692 0.00000 0.00000 -0.00002 -0.00001 2.04691 R15 2.71126 -0.00001 -0.00002 0.00010 0.00008 2.71134 R16 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R17 1.83688 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54405 0.00000 -0.00001 0.00006 0.00005 2.54410 R19 2.28709 0.00000 0.00000 -0.00002 -0.00002 2.28707 R20 2.72262 -0.00001 -0.00003 0.00016 0.00013 2.72275 R21 2.06762 0.00000 0.00001 -0.00004 -0.00003 2.06759 R22 2.06208 0.00000 0.00001 -0.00003 -0.00002 2.06205 R23 2.06319 0.00000 0.00000 -0.00002 -0.00002 2.06317 R24 2.89585 0.00001 0.00000 0.00002 0.00002 2.89587 R25 2.08324 0.00000 0.00000 -0.00002 -0.00002 2.08322 R26 2.70400 -0.00001 0.00001 -0.00008 -0.00007 2.70393 R27 2.91436 -0.00001 0.00000 0.00000 -0.00001 2.91435 R28 2.90651 0.00002 -0.00002 0.00011 0.00009 2.90660 R29 2.07060 0.00000 0.00000 -0.00003 -0.00002 2.07058 R30 2.67833 0.00000 -0.00002 0.00009 0.00007 2.67840 R31 2.70355 0.00005 0.00001 -0.00004 -0.00003 2.70352 R32 2.93782 0.00001 0.00003 -0.00018 -0.00015 2.93768 R33 2.07461 0.00000 0.00001 -0.00003 -0.00002 2.07459 R34 2.68566 -0.00001 -0.00001 0.00007 0.00006 2.68572 R35 2.91744 -0.00002 -0.00001 0.00006 0.00005 2.91749 R36 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 R37 2.66839 0.00001 0.00000 0.00003 0.00003 2.66842 R38 2.06529 0.00000 0.00000 -0.00001 -0.00001 2.06528 R39 2.71916 0.00002 0.00001 -0.00005 -0.00004 2.71912 R40 1.84927 0.00001 0.00000 0.00002 0.00002 1.84930 R41 1.84158 0.00000 0.00000 -0.00002 -0.00002 1.84157 R42 2.52505 -0.00001 -0.00001 0.00009 0.00007 2.52512 R43 2.29386 0.00000 0.00000 -0.00002 -0.00001 2.29384 R44 2.72366 -0.00001 0.00000 -0.00001 -0.00001 2.72365 R45 2.06727 0.00001 0.00000 -0.00001 -0.00001 2.06727 R46 2.06203 0.00000 0.00000 -0.00001 -0.00001 2.06203 R47 2.06098 0.00001 0.00000 0.00002 0.00002 2.06100 R48 2.90635 0.00001 0.00000 0.00000 0.00000 2.90635 R49 2.06541 0.00000 -0.00001 0.00004 0.00004 2.06545 R50 2.70375 0.00000 0.00002 -0.00012 -0.00010 2.70365 R51 2.90011 0.00001 0.00000 0.00000 0.00000 2.90010 R52 2.91903 0.00000 0.00001 -0.00006 -0.00005 2.91898 R53 2.07080 0.00000 0.00000 -0.00003 -0.00002 2.07078 R54 2.67939 -0.00001 0.00002 -0.00016 -0.00014 2.67926 R55 2.66778 0.00000 -0.00003 0.00018 0.00015 2.66793 R56 2.89920 0.00000 0.00001 -0.00005 -0.00004 2.89916 R57 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R58 2.68119 -0.00001 -0.00001 0.00004 0.00003 2.68122 R59 2.97045 0.00002 0.00002 -0.00010 -0.00008 2.97037 R60 2.06641 0.00000 0.00001 -0.00004 -0.00003 2.06638 R61 2.70125 0.00000 -0.00004 0.00023 0.00020 2.70145 R62 2.05395 0.00000 0.00000 -0.00003 -0.00003 2.05392 R63 1.83381 0.00000 0.00000 -0.00001 -0.00001 1.83380 R64 1.83984 0.00000 0.00000 0.00002 0.00002 1.83986 R65 1.84486 0.00000 -0.00001 0.00004 0.00003 1.84489 R66 2.53015 0.00001 0.00000 0.00002 0.00002 2.53017 R67 2.29183 0.00000 0.00000 -0.00001 -0.00001 2.29182 R68 2.72045 0.00000 -0.00001 0.00005 0.00004 2.72049 R69 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06281 R70 2.05819 0.00000 0.00000 0.00002 0.00001 2.05821 R71 2.06239 0.00000 0.00001 -0.00004 -0.00003 2.06236 A1 2.16388 0.00000 0.00001 -0.00006 -0.00005 2.16383 A2 2.11090 0.00001 0.00000 0.00000 0.00000 2.11090 A3 2.00704 -0.00001 -0.00001 0.00005 0.00004 2.00708 A4 1.91343 0.00000 0.00001 -0.00006 -0.00004 1.91339 A5 1.91048 0.00000 0.00002 -0.00012 -0.00010 1.91039 A6 1.93826 0.00002 0.00001 -0.00004 -0.00003 1.93823 A7 1.89054 0.00000 -0.00001 0.00006 0.00005 1.89058 A8 1.95569 0.00000 0.00000 0.00001 0.00001 1.95570 A9 1.85364 -0.00002 -0.00003 0.00014 0.00011 1.85375 A10 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A11 1.88248 0.00000 -0.00001 0.00006 0.00005 1.88253 A12 1.96719 0.00000 0.00000 0.00000 0.00000 1.96719 A13 1.92504 0.00000 0.00001 -0.00008 -0.00007 1.92497 A14 1.95501 0.00000 0.00000 0.00003 0.00002 1.95503 A15 1.85607 0.00000 0.00000 -0.00001 -0.00001 1.85606 A16 1.90988 0.00000 -0.00002 0.00013 0.00011 1.90999 A17 1.87839 0.00000 0.00001 -0.00009 -0.00007 1.87832 A18 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A19 1.91022 0.00000 0.00000 -0.00001 -0.00001 1.91021 A20 1.87766 0.00000 0.00001 -0.00005 -0.00004 1.87762 A21 1.93759 0.00000 0.00000 0.00002 0.00001 1.93760 A22 2.12457 0.00000 -0.00001 0.00004 0.00004 2.12461 A23 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 A24 2.09313 0.00000 0.00001 -0.00004 -0.00004 2.09310 A25 2.02066 0.00000 0.00002 -0.00011 -0.00010 2.02057 A26 2.06321 -0.00001 -0.00001 0.00007 0.00006 2.06327 A27 1.88019 0.00000 -0.00002 0.00009 0.00007 1.88027 A28 1.88233 0.00000 0.00000 0.00002 0.00002 1.88234 A29 2.08770 -0.00002 0.00000 -0.00005 -0.00004 2.08766 A30 2.10346 0.00001 0.00000 0.00002 0.00002 2.10348 A31 2.09191 0.00001 0.00000 0.00003 0.00003 2.09193 A32 2.15161 -0.00002 0.00000 -0.00005 -0.00004 2.15157 A33 1.94301 0.00000 -0.00001 0.00004 0.00003 1.94303 A34 1.93370 0.00000 0.00003 -0.00018 -0.00015 1.93356 A35 1.83128 0.00000 0.00000 0.00001 0.00001 1.83129 A36 1.92398 0.00000 -0.00001 0.00005 0.00004 1.92402 A37 1.90543 0.00000 0.00000 -0.00001 0.00000 1.90543 A38 1.92437 0.00000 -0.00001 0.00009 0.00007 1.92444 A39 1.88181 0.00000 -0.00001 0.00009 0.00008 1.88189 A40 1.94193 0.00000 0.00003 -0.00016 -0.00014 1.94179 A41 1.93583 0.00002 0.00001 -0.00002 -0.00001 1.93582 A42 1.91256 0.00000 -0.00001 0.00006 0.00005 1.91261 A43 1.89940 -0.00001 0.00001 -0.00005 -0.00004 1.89936 A44 1.89190 -0.00002 -0.00002 0.00008 0.00006 1.89196 A45 1.90875 0.00000 -0.00001 0.00006 0.00004 1.90879 A46 1.97159 -0.00001 0.00000 -0.00004 -0.00004 1.97155 A47 1.97331 0.00007 0.00002 0.00005 0.00007 1.97337 A48 1.90322 0.00000 0.00000 -0.00007 -0.00007 1.90315 A49 1.80621 -0.00003 -0.00002 0.00007 0.00005 1.80626 A50 1.89269 -0.00002 0.00001 -0.00006 -0.00004 1.89264 A51 1.94517 0.00001 -0.00001 0.00003 0.00002 1.94519 A52 1.88395 -0.00001 0.00000 0.00004 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1.44487 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004921 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-1.054562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 21:00:49 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 -5.274916 -1.045751 0.410633 2 6 0 -3.257784 0.243848 0.488872 3 6 0 -3.413832 0.255056 2.008343 4 6 0 -4.905292 0.503293 2.321412 5 6 0 -5.750234 -0.439460 1.510644 6 1 0 -2.802410 1.072004 2.402376 7 1 0 -5.058488 0.303611 3.392460 8 1 0 -6.772616 -0.639785 1.807084 9 1 0 -3.668165 1.167557 0.070482 10 8 0 -3.999130 -0.878875 -0.066361 11 8 0 -1.932156 0.050799 0.125160 12 8 0 -2.934450 -0.929767 2.615543 13 1 0 -3.472907 -1.669055 2.287666 14 8 0 -5.301690 1.835023 1.986446 15 1 0 -4.817805 2.445164 2.568191 16 6 0 -6.116747 -2.037356 -0.353758 17 8 0 -5.972111 -2.143836 -1.688006 18 8 0 -6.907270 -2.747706 0.225221 19 6 0 -5.366679 -1.120459 -2.501705 20 1 0 -5.577733 -0.121888 -2.107475 21 1 0 -4.289400 -1.275255 -2.580483 22 1 0 -5.836460 -1.225765 -3.481609 23 6 0 -0.292176 1.587419 -0.734609 24 6 0 0.887107 -0.486641 -0.280480 25 6 0 0.498127 -0.852141 -1.723007 26 6 0 -0.969171 -0.445500 -2.036557 27 6 0 -1.464339 0.664406 -1.084479 28 1 0 0.137052 1.960526 -1.678975 29 1 0 0.557861 -1.943753 -1.823177 30 1 0 -0.937851 -0.042837 -3.054215 31 1 0 -2.268849 1.240576 -1.548400 32 1 0 0.284334 -1.076592 0.418940 33 8 0 0.713553 0.890356 0.006986 34 8 0 2.231082 -0.851459 0.047201 35 8 0 1.338782 -0.202094 -2.666729 36 1 0 2.136140 -0.762061 -2.757968 37 8 0 -1.853642 -1.546163 -2.050433 38 1 0 -2.249953 -1.617326 -1.162992 39 6 0 -0.769875 2.790068 0.104349 40 8 0 0.120820 3.659969 0.589597 41 8 0 -1.951928 2.990985 0.293598 42 6 0 1.543798 3.570730 0.378669 43 1 0 1.779786 3.263946 -0.644522 44 1 0 1.913732 4.584068 0.542878 45 1 0 1.991606 2.884419 1.098345 46 6 0 4.241830 0.003065 1.020098 47 6 0 5.943261 -1.340451 0.023904 48 6 0 5.630702 -0.503055 -1.235877 49 6 0 4.120610 -0.402373 -1.487184 50 6 0 3.321842 0.050627 -0.211457 51 1 0 4.947893 0.833791 0.942676 52 1 0 6.088931 -1.005030 -2.099829 53 1 0 3.983009 0.342603 -2.275711 54 1 0 2.937914 1.059597 -0.337578 55 1 0 5.977933 -2.407662 -0.222380 56 8 0 4.952995 -1.238304 1.033410 57 8 0 7.199915 -0.889862 0.483243 58 1 0 7.396083 -1.343932 1.318124 59 8 0 6.108409 0.827353 -1.113757 60 1 0 6.957502 0.769996 -0.640822 61 8 0 3.629273 -1.649848 -1.983161 62 1 0 3.118308 -2.039526 -1.248192 63 6 0 3.458216 0.280456 2.310141 64 8 0 3.113042 -0.670601 3.187082 65 8 0 3.162619 1.433520 2.542289 66 6 0 3.169541 -2.087641 2.939453 67 1 0 2.483925 -2.521376 3.669777 68 1 0 2.839786 -2.323855 1.928648 69 1 0 4.179583 -2.466769 3.104161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787881 0.0491317 0.0469009 Leave Link 202 at Tue Feb 4 21:00:49 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 5221.7082810577 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 21:00:49 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= 1.00D-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= 622 626 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 21:00:50 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 21:00:50 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_Geom5-160220/Gau-125092.chk" B after Tr= -0.000216 0.000032 -0.000055 Rot= 1.000000 0.000021 -0.000002 0.000005 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 21:00:51 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= -2172.16623916795 DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16623916795 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=2.12D-04 OVMax= 3.09D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 E= -2172.16624437716 Delta-E= -0.000005209211 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624437716 IErMin= 2 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-01 0.104D+01 Coeff: -0.380D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.08D-04 DE=-5.21D-06 OVMax= 1.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.06D+00 E= -2172.16624429933 Delta-E= 0.000000077826 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16624437716 IErMin= 2 ErrMin= 7.21D-06 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.683D+00 0.366D+00 Coeff: -0.488D-01 0.683D+00 0.366D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=9.49D-05 DE= 7.78D-08 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.08D+00 4.10D-01 E= -2172.16624446751 Delta-E= -0.000000168174 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624446751 IErMin= 4 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-09 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.238D+00 0.188D+00 0.594D+00 Coeff: -0.197D-01 0.238D+00 0.188D+00 0.594D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.48D-05 DE=-1.68D-07 OVMax= 2.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.08D+00 4.50D-01 7.22D-01 E= -2172.16624447182 Delta-E= -0.000000004310 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624447182 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 6.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.673D-01 0.745D-01 0.375D+00 0.490D+00 Coeff: -0.631D-02 0.673D-01 0.745D-01 0.375D+00 0.490D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=4.49D-06 DE=-4.31D-09 OVMax= 5.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.08D+00 4.56D-01 7.87D-01 6.37D-01 E= -2172.16624447281 Delta-E= -0.000000000988 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624447281 IErMin= 6 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-03 0.341D-02 0.128D-01 0.104D+00 0.215D+00 0.665D+00 Coeff: -0.670D-03 0.341D-02 0.128D-01 0.104D+00 0.215D+00 0.665D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.05D-06 DE=-9.88D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.08D+00 4.58D-01 7.99D-01 6.71D-01 CP: 7.20D-01 E= -2172.16624447271 Delta-E= 0.000000000093 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16624447281 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.571D-02-0.624D-03 0.224D-01 0.781D-01 0.413D+00 Coeff-Com: 0.492D+00 Coeff: 0.285D-03-0.571D-02-0.624D-03 0.224D-01 0.781D-01 0.413D+00 Coeff: 0.492D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=5.45D-07 DE= 9.28D-11 OVMax= 1.64D-06 SCF Done: E(RB3LYP) = -2172.16624447 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0087 KE= 2.153513334168D+03 PE=-1.553073665090D+04 EE= 5.983348791197D+03 Leave Link 502 at Tue Feb 4 21:02:24 2014, MaxMem= 1048576000 cpu: 738.2 (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 21:02:24 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 21:02:24 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 21:03:03 2014, MaxMem= 1048576000 cpu: 308.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84280267D+00-2.19099227D-01-2.50611280D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001443 -0.000018562 0.000005912 2 6 0.000000726 0.000014289 0.000016453 3 6 -0.000024528 -0.000002523 -0.000001218 4 6 0.000004584 -0.000007791 -0.000006804 5 6 0.000015646 0.000014745 0.000012748 6 1 0.000002946 0.000007509 -0.000001865 7 1 -0.000004423 0.000000000 0.000003618 8 1 -0.000007830 0.000003389 0.000000857 9 1 -0.000007784 0.000003159 -0.000012297 10 8 0.000041899 0.000008056 -0.000026954 11 8 -0.000006688 -0.000032809 -0.000043521 12 8 -0.000004817 -0.000006255 0.000008125 13 1 0.000000967 0.000010882 -0.000007895 14 8 -0.000001620 0.000008436 -0.000003291 15 1 0.000000636 -0.000000434 -0.000007734 16 6 0.000010987 0.000018179 -0.000024039 17 8 0.000005596 0.000023081 -0.000007942 18 8 -0.000006811 -0.000009277 -0.000002057 19 6 -0.000017445 -0.000045967 0.000038480 20 1 -0.000000320 0.000003577 0.000005198 21 1 0.000012260 0.000011449 -0.000010291 22 1 0.000001795 -0.000007887 -0.000008999 23 6 0.000007739 -0.000002562 0.000009847 24 6 0.000020597 0.000046181 -0.000038678 25 6 0.000028378 -0.000015353 0.000041380 26 6 -0.000038339 0.000016384 -0.000003573 27 6 -0.000011179 -0.000005044 0.000017588 28 1 0.000003119 0.000004291 -0.000005477 29 1 0.000006706 -0.000001675 0.000001834 30 1 -0.000002398 0.000006593 -0.000003014 31 1 -0.000001441 -0.000009868 -0.000008529 32 1 -0.000003072 -0.000004946 0.000003070 33 8 0.000016493 -0.000010243 0.000008808 34 8 -0.000024634 -0.000017347 0.000015124 35 8 0.000088940 -0.000056672 -0.000000609 36 1 -0.000035197 0.000004116 0.000026797 37 8 -0.000005477 0.000003766 0.000015063 38 1 0.000001207 0.000000451 0.000013791 39 6 0.000025417 0.000048533 -0.000051317 40 8 -0.000021752 -0.000004390 0.000001817 41 8 -0.000011245 -0.000002865 0.000025507 42 6 -0.000002114 -0.000052394 0.000003995 43 1 -0.000013901 -0.000010931 -0.000024570 44 1 -0.000015020 0.000005912 0.000003222 45 1 -0.000006593 0.000008729 -0.000010035 46 6 -0.000011512 0.000075342 -0.000027321 47 6 0.000078817 -0.000013776 -0.000014729 48 6 -0.000008651 0.000025668 0.000040961 49 6 -0.000054326 -0.000077824 -0.000018904 50 6 0.000017225 -0.000009640 0.000020357 51 1 0.000007801 -0.000016522 0.000019974 52 1 0.000005883 0.000007492 0.000006348 53 1 0.000002887 -0.000000825 -0.000017128 54 1 0.000001298 0.000008235 -0.000007228 55 1 -0.000005956 -0.000010481 0.000014907 56 8 -0.000012460 -0.000013953 0.000017693 57 8 -0.000031213 -0.000010816 -0.000000775 58 1 -0.000001998 0.000001111 0.000007468 59 8 -0.000010174 -0.000003824 -0.000018835 60 1 -0.000008382 -0.000006921 -0.000006334 61 8 -0.000009906 0.000073317 -0.000002782 62 1 -0.000003430 0.000039784 -0.000041380 63 6 0.000060564 -0.000025129 0.000018211 64 8 -0.000011929 0.000005348 0.000001755 65 8 -0.000011288 -0.000012354 0.000015142 66 6 -0.000011486 0.000006614 -0.000005305 67 1 -0.000005083 0.000005960 0.000009424 68 1 -0.000000052 -0.000001027 0.000006363 69 1 0.000002806 0.000008309 0.000013592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088940 RMS 0.000021459 Leave Link 716 at Tue Feb 4 21:03:03 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 0.000173591 RMS 0.000028456 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 = .28456D-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= 3.89D-07 DEPred=-1.05D-07 R=-3.69D+00 Trust test=-3.69D+00 RLast= 6.28D-03 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Eigenvalues --- 0.00237 0.00303 0.00323 0.00351 0.00485 Eigenvalues --- 0.00500 0.00631 0.00663 0.00817 0.00877 Eigenvalues --- 0.01026 0.01063 0.01117 0.01153 0.01170 Eigenvalues --- 0.01231 0.01253 0.01286 0.01355 0.01391 Eigenvalues --- 0.01399 0.01425 0.01445 0.01478 0.01535 Eigenvalues --- 0.01543 0.01595 0.01732 0.01884 0.02308 Eigenvalues --- 0.02392 0.02481 0.02715 0.02924 0.03136 Eigenvalues --- 0.03397 0.03615 0.04297 0.04420 0.04450 Eigenvalues --- 0.04571 0.04578 0.04659 0.04775 0.04819 Eigenvalues --- 0.04928 0.04997 0.05042 0.05171 0.05199 Eigenvalues --- 0.05549 0.05624 0.05825 0.05890 0.05989 Eigenvalues --- 0.06178 0.06386 0.06495 0.06615 0.06689 Eigenvalues --- 0.06761 0.06920 0.06993 0.07164 0.07215 Eigenvalues --- 0.07546 0.07711 0.07979 0.08215 0.08838 Eigenvalues --- 0.09208 0.09347 0.09991 0.10016 0.10046 Eigenvalues --- 0.10512 0.10686 0.10702 0.10728 0.11252 Eigenvalues --- 0.11463 0.11783 0.13021 0.13764 0.14321 Eigenvalues --- 0.15719 0.15871 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 0.16028 0.16063 0.16680 0.16917 Eigenvalues --- 0.17446 0.17616 0.17742 0.18946 0.19212 Eigenvalues --- 0.19379 0.19686 0.19806 0.20177 0.20483 Eigenvalues --- 0.20726 0.23630 0.24534 0.24793 0.24963 Eigenvalues --- 0.24976 0.24988 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25677 0.26423 Eigenvalues --- 0.26564 0.27335 0.27512 0.27884 0.28124 Eigenvalues --- 0.28291 0.28531 0.28602 0.28972 0.31263 Eigenvalues --- 0.31456 0.33213 0.33481 0.33685 0.33772 Eigenvalues --- 0.33910 0.34153 0.34163 0.34257 0.34304 Eigenvalues --- 0.34345 0.34362 0.34384 0.34429 0.34452 Eigenvalues --- 0.34481 0.34595 0.34621 0.34640 0.34653 Eigenvalues --- 0.34677 0.34907 0.35133 0.35300 0.35640 Eigenvalues --- 0.36676 0.37401 0.37659 0.38288 0.39141 Eigenvalues --- 0.39622 0.39708 0.40018 0.40478 0.40845 Eigenvalues --- 0.41063 0.41093 0.42152 0.42503 0.43193 Eigenvalues --- 0.43405 0.43584 0.44245 0.47751 0.48365 Eigenvalues --- 0.49566 0.51865 0.52421 0.52585 0.52805 Eigenvalues --- 0.52980 0.53101 0.53295 0.54374 0.55774 Eigenvalues --- 0.57590 0.59736 0.60771 0.98190 0.98665 Eigenvalues --- 0.99794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.88327912D-07. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -1.56D-07 SmlDif= 1.00D-05 RMS Error= 0.4952751139D-04 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.14760 0.43330 0.11992 0.29917 Iteration 1 RMS(Cart)= 0.00102193 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 4.53D-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 2.53782 0.00002 0.00004 -0.00002 0.00002 2.53785 R2 2.59313 0.00001 -0.00004 0.00003 -0.00002 2.59311 R3 2.85108 0.00000 0.00002 -0.00001 0.00000 2.85108 R4 2.88656 0.00000 0.00002 -0.00001 0.00001 2.88658 R5 2.06724 0.00001 0.00001 0.00000 0.00001 2.06725 R6 2.75043 -0.00002 -0.00003 0.00001 -0.00003 2.75041 R7 2.62314 -0.00002 0.00001 -0.00002 -0.00001 2.62314 R8 2.91783 -0.00001 -0.00008 0.00004 -0.00004 2.91779 R9 2.06707 0.00001 0.00002 -0.00001 0.00001 2.06709 R10 2.67402 0.00000 0.00001 -0.00001 0.00000 2.67402 R11 2.84091 -0.00001 -0.00001 0.00000 -0.00001 2.84091 R12 2.07912 0.00001 0.00002 -0.00001 0.00001 2.07913 R13 2.70095 0.00000 0.00002 -0.00001 0.00001 2.70096 R14 2.04691 0.00001 0.00001 -0.00001 0.00001 2.04692 R15 2.71134 -0.00004 -0.00008 0.00003 -0.00005 2.71129 R16 1.83604 -0.00001 0.00000 0.00000 0.00000 1.83604 R17 1.83687 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54410 -0.00002 -0.00006 0.00003 -0.00003 2.54407 R19 2.28707 0.00001 0.00002 -0.00001 0.00001 2.28708 R20 2.72275 -0.00004 -0.00014 0.00006 -0.00007 2.72268 R21 2.06759 0.00001 0.00003 -0.00002 0.00002 2.06761 R22 2.06205 0.00001 0.00003 -0.00001 0.00002 2.06207 R23 2.06317 0.00001 0.00002 -0.00001 0.00001 2.06319 R24 2.89587 0.00000 -0.00002 0.00001 0.00000 2.89586 R25 2.08322 0.00001 0.00002 -0.00001 0.00001 2.08323 R26 2.70393 0.00005 0.00007 -0.00003 0.00004 2.70397 R27 2.91435 -0.00001 0.00000 -0.00001 -0.00001 2.91435 R28 2.90660 -0.00006 -0.00009 0.00004 -0.00005 2.90656 R29 2.07058 0.00001 0.00002 -0.00001 0.00001 2.07059 R30 2.67840 -0.00001 -0.00007 0.00004 -0.00003 2.67837 R31 2.70352 -0.00005 0.00004 -0.00001 0.00003 2.70355 R32 2.93768 0.00004 0.00015 -0.00007 0.00008 2.93776 R33 2.07459 0.00000 0.00003 -0.00001 0.00001 2.07460 R34 2.68572 -0.00001 -0.00006 0.00003 -0.00003 2.68569 R35 2.91749 -0.00004 -0.00005 0.00000 -0.00005 2.91744 R36 2.06901 0.00001 0.00001 0.00000 0.00001 2.06902 R37 2.66842 0.00000 -0.00003 0.00002 -0.00001 2.66841 R38 2.06528 0.00000 0.00001 -0.00001 0.00000 2.06528 R39 2.71912 0.00002 0.00004 -0.00001 0.00003 2.71915 R40 1.84930 -0.00004 -0.00002 0.00001 -0.00001 1.84928 R41 1.84157 0.00001 0.00002 -0.00001 0.00001 1.84158 R42 2.52512 -0.00008 -0.00007 0.00002 -0.00005 2.52507 R43 2.29384 0.00001 0.00001 -0.00001 0.00001 2.29385 R44 2.72365 -0.00003 0.00001 -0.00002 -0.00001 2.72364 R45 2.06727 0.00002 0.00001 0.00001 0.00001 2.06728 R46 2.06203 0.00000 0.00001 0.00000 0.00000 2.06203 R47 2.06100 -0.00001 -0.00002 0.00001 -0.00001 2.06099 R48 2.90635 0.00004 0.00000 0.00002 0.00002 2.90637 R49 2.06545 -0.00001 -0.00004 0.00002 -0.00002 2.06543 R50 2.70365 0.00003 0.00010 -0.00006 0.00005 2.70370 R51 2.90010 0.00002 0.00000 0.00001 0.00001 2.90012 R52 2.91898 0.00003 0.00005 -0.00001 0.00004 2.91902 R53 2.07078 0.00001 0.00002 -0.00001 0.00001 2.07079 R54 2.67926 0.00003 0.00014 -0.00008 0.00006 2.67932 R55 2.66793 -0.00003 -0.00015 0.00008 -0.00007 2.66786 R56 2.89916 0.00001 0.00004 -0.00002 0.00002 2.89918 R57 2.07730 0.00000 0.00000 0.00000 0.00000 2.07729 R58 2.68122 -0.00002 -0.00003 0.00001 -0.00002 2.68120 R59 2.97037 0.00000 0.00009 -0.00003 0.00006 2.97043 R60 2.06638 0.00001 0.00003 -0.00002 0.00002 2.06640 R61 2.70145 -0.00008 -0.00020 0.00009 -0.00011 2.70134 R62 2.05392 0.00001 0.00003 -0.00001 0.00001 2.05394 R63 1.83380 0.00000 0.00001 0.00000 0.00000 1.83380 R64 1.83986 -0.00001 -0.00002 0.00001 -0.00001 1.83985 R65 1.84489 -0.00005 -0.00003 0.00001 -0.00003 1.84487 R66 2.53017 0.00000 -0.00002 0.00001 0.00000 2.53017 R67 2.29182 -0.00001 0.00001 -0.00001 0.00000 2.29182 R68 2.72049 -0.00001 -0.00005 0.00002 -0.00002 2.72047 R69 2.06281 0.00001 0.00002 -0.00001 0.00001 2.06282 R70 2.05821 0.00000 -0.00001 0.00001 -0.00001 2.05820 R71 2.06236 0.00000 0.00003 -0.00002 0.00001 2.06237 A1 2.16383 0.00000 0.00005 -0.00003 0.00002 2.16385 A2 2.11090 0.00002 0.00000 0.00002 0.00002 2.11092 A3 2.00708 -0.00002 -0.00004 0.00000 -0.00004 2.00704 A4 1.91339 0.00000 0.00005 0.00000 0.00005 1.91344 A5 1.91039 0.00001 0.00010 -0.00006 0.00004 1.91043 A6 1.93823 0.00003 0.00003 0.00001 0.00005 1.93828 A7 1.89058 0.00000 -0.00005 0.00002 -0.00003 1.89056 A8 1.95570 0.00000 -0.00001 0.00002 0.00001 1.95572 A9 1.85375 -0.00004 -0.00012 0.00000 -0.00013 1.85362 A10 1.87712 0.00000 0.00000 0.00000 0.00000 1.87711 A11 1.88253 0.00000 -0.00005 0.00004 -0.00002 1.88251 A12 1.96719 0.00000 0.00000 0.00000 -0.00001 1.96719 A13 1.92497 0.00000 0.00007 -0.00004 0.00003 1.92500 A14 1.95503 -0.00001 -0.00002 0.00001 -0.00002 1.95502 A15 1.85606 0.00000 0.00001 0.00000 0.00001 1.85607 A16 1.90999 -0.00001 -0.00011 0.00006 -0.00005 1.90994 A17 1.87832 0.00000 0.00007 -0.00004 0.00003 1.87836 A18 1.94999 0.00000 0.00000 0.00000 -0.00001 1.94999 A19 1.91021 0.00000 0.00001 0.00000 0.00000 1.91021 A20 1.87762 0.00000 0.00004 -0.00003 0.00002 1.87764 A21 1.93760 0.00000 -0.00001 0.00001 0.00000 1.93760 A22 2.12461 0.00000 -0.00004 0.00002 -0.00002 2.12459 A23 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 A24 2.09310 0.00000 0.00004 -0.00002 0.00001 2.09311 A25 2.02057 -0.00001 0.00010 -0.00006 0.00003 2.02060 A26 2.06327 -0.00003 -0.00006 0.00001 -0.00005 2.06322 A27 1.88027 -0.00002 -0.00008 0.00003 -0.00005 1.88022 A28 1.88234 0.00000 -0.00002 0.00001 -0.00001 1.88234 A29 2.08766 -0.00001 0.00004 -0.00005 -0.00001 2.08765 A30 2.10348 0.00001 -0.00001 0.00003 0.00001 2.10349 A31 2.09193 0.00000 -0.00003 0.00002 -0.00001 2.09193 A32 2.15157 -0.00002 0.00004 -0.00005 -0.00001 2.15155 A33 1.94303 -0.00001 -0.00003 0.00001 -0.00003 1.94301 A34 1.93356 0.00003 0.00015 -0.00006 0.00009 1.93364 A35 1.83129 0.00000 -0.00001 0.00000 -0.00001 1.83129 A36 1.92402 -0.00001 -0.00004 0.00001 -0.00003 1.92399 A37 1.90543 0.00000 0.00001 0.00000 0.00001 1.90543 A38 1.92444 -0.00001 -0.00007 0.00004 -0.00004 1.92441 A39 1.88189 -0.00001 -0.00008 0.00004 -0.00003 1.88185 A40 1.94179 0.00001 0.00014 -0.00006 0.00008 1.94187 A41 1.93582 0.00001 0.00002 0.00001 0.00002 1.93585 A42 1.91261 0.00000 -0.00005 0.00002 -0.00003 1.91258 A43 1.89936 0.00000 0.00004 -0.00004 0.00000 1.89936 A44 1.89196 -0.00001 -0.00007 0.00003 -0.00004 1.89193 A45 1.90879 0.00000 -0.00005 -0.00002 -0.00007 1.90872 A46 1.97155 0.00004 0.00003 0.00001 0.00004 1.97159 A47 1.97337 -0.00017 -0.00004 0.00002 -0.00002 1.97336 A48 1.90315 -0.00001 0.00006 -0.00006 0.00000 1.90315 A49 1.80626 0.00006 -0.00006 0.00000 -0.00006 1.80620 A50 1.89264 0.00010 0.00005 0.00005 0.00010 1.89274 A51 1.94519 -0.00001 -0.00003 0.00003 0.00000 1.94519 A52 1.88399 0.00001 -0.00003 0.00000 -0.00004 1.88395 A53 1.94387 -0.00004 0.00003 -0.00001 0.00002 1.94389 A54 1.86822 -0.00001 -0.00004 0.00001 -0.00003 1.86819 A55 1.88045 0.00007 0.00006 -0.00001 0.00006 1.88051 A56 1.94123 -0.00002 0.00001 -0.00003 -0.00002 1.94122 A57 1.94593 0.00001 0.00000 0.00001 0.00000 1.94594 A58 1.83038 0.00000 0.00002 0.00002 0.00004 1.83042 A59 1.97066 0.00001 0.00002 -0.00002 0.00000 1.97066 A60 1.89439 0.00001 0.00002 0.00000 0.00002 1.89440 A61 1.94500 -0.00003 -0.00009 0.00000 -0.00010 1.94490 A62 1.87072 0.00001 0.00005 0.00000 0.00005 1.87077 A63 1.89074 0.00003 0.00014 -0.00003 0.00010 1.89084 A64 1.89340 -0.00004 -0.00007 -0.00003 -0.00010 1.89330 A65 1.92125 0.00000 0.00002 -0.00001 0.00001 1.92126 A66 1.90549 0.00000 0.00004 0.00000 0.00003 1.90553 A67 1.92031 0.00000 -0.00003 0.00004 0.00002 1.92033 A68 1.93193 0.00000 -0.00009 0.00003 -0.00006 1.93187 A69 2.04232 -0.00004 -0.00004 0.00001 -0.00003 2.04230 A70 2.10725 0.00002 0.00003 0.00006 0.00008 2.10733 A71 1.85682 -0.00005 -0.00003 -0.00002 -0.00005 1.85677 A72 1.87832 -0.00001 -0.00003 0.00000 -0.00002 1.87830 A73 2.09295 -0.00009 -0.00014 0.00003 -0.00012 2.09284 A74 2.11242 0.00006 0.00010 0.00000 0.00010 2.11251 A75 2.07686 0.00003 0.00006 0.00000 0.00006 2.07692 A76 2.17080 -0.00015 -0.00026 0.00005 -0.00021 2.17059 A77 1.94682 -0.00003 -0.00003 -0.00001 -0.00004 1.94678 A78 1.82884 -0.00002 -0.00006 0.00001 -0.00005 1.82880 A79 1.92599 0.00001 -0.00006 0.00005 -0.00002 1.92597 A80 1.90504 0.00002 0.00011 -0.00004 0.00006 1.90510 A81 1.93065 0.00001 0.00003 -0.00001 0.00002 1.93067 A82 1.92398 0.00001 0.00002 0.00000 0.00002 1.92399 A83 1.88199 0.00001 0.00020 -0.00008 0.00012 1.88210 A84 1.90882 -0.00003 -0.00010 0.00003 -0.00007 1.90874 A85 1.94131 0.00006 0.00012 -0.00003 0.00009 1.94140 A86 1.91667 0.00000 -0.00006 0.00003 -0.00003 1.91664 A87 1.82556 -0.00002 -0.00003 0.00000 -0.00003 1.82553 A88 1.98539 -0.00002 -0.00010 0.00004 -0.00006 1.98533 A89 1.92952 0.00000 0.00007 -0.00001 0.00006 1.92958 A90 1.98266 -0.00001 -0.00009 0.00004 -0.00005 1.98261 A91 1.84672 0.00002 0.00007 -0.00003 0.00004 1.84676 A92 1.82584 0.00000 -0.00010 0.00005 -0.00005 1.82580 A93 1.93455 0.00000 0.00009 -0.00005 0.00004 1.93459 A94 1.94662 -0.00002 -0.00004 0.00001 -0.00003 1.94659 A95 1.94803 0.00002 0.00014 -0.00004 0.00010 1.94813 A96 1.88502 0.00000 -0.00005 0.00002 -0.00002 1.88500 A97 1.94982 0.00001 0.00009 -0.00003 0.00006 1.94987 A98 1.88761 -0.00001 0.00000 0.00000 0.00000 1.88760 A99 1.85873 -0.00001 -0.00009 0.00003 -0.00007 1.85866 A100 1.93423 0.00000 -0.00009 0.00003 -0.00007 1.93416 A101 1.96726 -0.00003 -0.00008 0.00004 -0.00004 1.96722 A102 1.86157 0.00001 -0.00007 0.00002 -0.00005 1.86152 A103 1.91545 0.00004 0.00005 -0.00002 0.00004 1.91549 A104 1.90178 0.00002 0.00002 -0.00001 0.00001 1.90179 A105 1.93737 0.00001 0.00010 0.00000 0.00010 1.93747 A106 1.87662 -0.00004 -0.00002 -0.00005 -0.00007 1.87655 A107 1.86515 -0.00002 0.00000 -0.00002 -0.00002 1.86513 A108 1.92883 -0.00001 -0.00003 0.00006 0.00003 1.92887 A109 1.91248 0.00003 0.00002 0.00000 0.00002 1.91250 A110 1.91454 0.00004 0.00003 -0.00004 -0.00001 1.91454 A111 1.91020 0.00002 0.00008 -0.00003 0.00005 1.91025 A112 1.93142 -0.00005 -0.00010 0.00002 -0.00008 1.93135 A113 1.98566 0.00000 -0.00006 0.00003 -0.00003 1.98563 A114 1.88653 0.00000 -0.00002 0.00001 -0.00001 1.88652 A115 1.85480 -0.00001 -0.00001 -0.00001 -0.00002 1.85477 A116 1.84108 -0.00001 -0.00008 0.00002 -0.00005 1.84103 A117 2.15773 0.00006 0.00013 -0.00003 0.00010 2.15783 A118 2.04565 -0.00001 -0.00004 0.00002 -0.00002 2.04563 A119 2.07961 -0.00006 -0.00008 0.00002 -0.00007 2.07954 A120 2.18511 0.00006 0.00012 -0.00003 0.00009 2.18520 A121 1.82490 -0.00001 -0.00002 0.00000 -0.00002 1.82488 A122 1.94038 0.00001 0.00009 -0.00004 0.00005 1.94044 A123 1.93083 -0.00001 -0.00009 0.00004 -0.00005 1.93078 A124 1.92259 0.00000 0.00002 -0.00001 0.00001 1.92260 A125 1.92015 0.00000 -0.00005 0.00002 -0.00002 1.92012 A126 1.92296 0.00001 0.00004 -0.00001 0.00003 1.92298 D1 0.00942 0.00000 -0.00001 -0.00001 -0.00003 0.00939 D2 -3.13804 0.00000 -0.00004 -0.00003 -0.00006 -3.13810 D3 3.09186 0.00001 0.00017 -0.00004 0.00013 3.09198 D4 -0.05560 0.00000 0.00014 -0.00005 0.00009 -0.05551 D5 -0.25078 0.00000 0.00064 -0.00036 0.00028 -0.25050 D6 2.94679 0.00000 0.00047 -0.00034 0.00013 2.94692 D7 2.58074 0.00000 -0.00031 0.00030 -0.00001 2.58074 D8 -0.57703 -0.00001 -0.00023 0.00009 -0.00014 -0.57717 D9 -0.61497 0.00000 -0.00014 0.00028 0.00014 -0.61483 D10 2.51045 0.00000 -0.00006 0.00007 0.00000 2.51045 D11 0.95069 0.00000 0.00014 -0.00009 0.00005 0.95074 D12 -1.12542 0.00000 0.00009 -0.00006 0.00002 -1.12539 D13 3.11416 -0.00001 0.00011 -0.00009 0.00002 3.11418 D14 -1.12073 -0.00001 0.00011 -0.00008 0.00003 -1.12070 D15 3.08634 -0.00001 0.00006 -0.00005 0.00000 3.08635 D16 1.04274 -0.00001 0.00008 -0.00008 0.00000 1.04274 D17 3.12124 0.00002 0.00018 -0.00005 0.00013 3.12137 D18 1.04513 0.00002 0.00013 -0.00002 0.00011 1.04523 D19 -0.99848 0.00002 0.00015 -0.00005 0.00011 -0.99837 D20 0.81127 0.00000 -0.00068 0.00040 -0.00028 0.81099 D21 -1.27425 -0.00001 -0.00077 0.00042 -0.00034 -1.27459 D22 2.90506 0.00001 -0.00066 0.00038 -0.00027 2.90478 D23 -2.58674 -0.00002 -0.00030 0.00005 -0.00026 -2.58699 D24 -0.44037 0.00000 -0.00023 0.00007 -0.00015 -0.44053 D25 1.62087 -0.00002 -0.00037 0.00011 -0.00026 1.62061 D26 0.86386 0.00000 0.00042 -0.00024 0.00018 0.86403 D27 2.93815 0.00000 0.00041 -0.00024 0.00017 2.93832 D28 -1.21373 0.00000 0.00044 -0.00025 0.00019 -1.21354 D29 2.91255 0.00000 0.00039 -0.00022 0.00018 2.91273 D30 -1.29634 0.00000 0.00038 -0.00021 0.00017 -1.29617 D31 0.83497 0.00000 0.00042 -0.00023 0.00019 0.83516 D32 -1.30698 0.00000 0.00044 -0.00024 0.00020 -1.30678 D33 0.76731 0.00000 0.00042 -0.00023 0.00019 0.76750 D34 2.89862 0.00000 0.00046 -0.00024 0.00021 2.89883 D35 -1.09527 0.00000 -0.00163 0.00105 -0.00058 -1.09585 D36 1.02454 0.00000 -0.00164 0.00105 -0.00060 1.02394 D37 3.12869 0.00000 -0.00157 0.00101 -0.00056 3.12813 D38 -0.34232 0.00000 -0.00051 0.00031 -0.00020 -0.34252 D39 2.80523 0.00000 -0.00049 0.00032 -0.00016 2.80507 D40 -2.39673 0.00000 -0.00054 0.00032 -0.00022 -2.39695 D41 0.75081 0.00000 -0.00051 0.00034 -0.00018 0.75063 D42 1.77950 0.00000 -0.00055 0.00032 -0.00023 1.77928 D43 -1.35613 0.00000 -0.00053 0.00034 -0.00019 -1.35633 D44 -1.13650 0.00000 0.00067 -0.00039 0.00028 -1.13622 D45 3.05001 0.00000 0.00078 -0.00045 0.00034 3.05035 D46 0.96039 0.00000 0.00076 -0.00043 0.00032 0.96071 D47 2.12218 0.00002 -0.00010 0.00035 0.00025 2.12243 D48 -2.09454 0.00002 -0.00002 0.00031 0.00029 -2.09426 D49 0.02176 0.00000 -0.00017 0.00033 0.00016 0.02192 D50 -0.33559 -0.00001 0.00039 -0.00032 0.00006 -0.33553 D51 2.82207 -0.00001 0.00031 -0.00012 0.00019 2.82227 D52 -0.58437 0.00000 -0.00081 0.00045 -0.00036 -0.58473 D53 1.56329 0.00000 -0.00078 0.00042 -0.00035 1.56294 D54 -2.64326 0.00000 -0.00079 0.00044 -0.00035 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-3.02619 0.00000 -0.00022 -0.00008 -0.00030 -3.02649 D128 1.13484 0.00003 -0.00017 -0.00006 -0.00023 1.13461 D129 1.23586 -0.00001 0.00021 -0.00008 0.00013 1.23599 D130 -0.82611 -0.00001 0.00006 -0.00001 0.00005 -0.82606 D131 -2.86509 0.00003 0.00020 -0.00006 0.00014 -2.86495 D132 1.82036 -0.00002 -0.00019 0.00008 -0.00011 1.82025 D133 -1.34268 -0.00001 0.00001 0.00030 0.00031 -1.34237 D134 -2.43575 0.00001 0.00008 -0.00003 0.00005 -2.43570 D135 0.68439 0.00002 0.00028 0.00020 0.00048 0.68486 D136 -0.34440 -0.00001 -0.00007 0.00003 -0.00004 -0.34444 D137 2.77574 0.00000 0.00014 0.00025 0.00039 2.77613 D138 1.48906 -0.00001 -0.00014 0.00001 -0.00013 1.48893 D139 -0.58367 -0.00001 -0.00019 0.00002 -0.00017 -0.58384 D140 -2.71516 -0.00001 -0.00010 -0.00001 -0.00011 -2.71527 D141 -0.55729 -0.00001 0.00000 -0.00008 -0.00007 -0.55736 D142 -2.63001 -0.00001 -0.00005 -0.00007 -0.00012 -2.63013 D143 1.52168 -0.00001 0.00004 -0.00009 -0.00005 1.52163 D144 -2.69849 0.00000 0.00005 -0.00008 -0.00003 -2.69852 D145 1.51197 0.00000 0.00000 -0.00007 -0.00007 1.51190 D146 -0.61952 0.00000 0.00009 -0.00010 -0.00001 -0.61953 D147 -0.49015 -0.00001 -0.00006 0.00014 0.00008 -0.49007 D148 -2.59592 -0.00002 -0.00003 0.00010 0.00007 -2.59585 D149 1.59501 -0.00001 -0.00006 0.00012 0.00006 1.59507 D150 3.06107 -0.00001 -0.00055 0.00029 -0.00025 3.06082 D151 -1.12977 0.00001 -0.00037 0.00023 -0.00014 -1.12991 D152 0.89710 0.00000 -0.00046 0.00027 -0.00019 0.89691 D153 0.88197 0.00001 -0.00016 -0.00002 -0.00019 0.88179 D154 2.96832 0.00001 -0.00023 0.00001 -0.00023 2.96809 D155 -1.28698 -0.00002 -0.00027 -0.00005 -0.00032 -1.28730 D156 2.95315 0.00001 -0.00013 -0.00002 -0.00016 2.95300 D157 -1.24368 0.00001 -0.00021 0.00001 -0.00020 -1.24388 D158 0.78420 -0.00002 -0.00024 -0.00005 -0.00029 0.78392 D159 -1.25028 -0.00001 -0.00030 0.00002 -0.00027 -1.25056 D160 0.83607 -0.00001 -0.00037 0.00005 -0.00032 0.83575 D161 2.86395 -0.00003 -0.00040 0.00000 -0.00040 2.86355 D162 0.65316 0.00000 0.00019 -0.00012 0.00007 0.65323 D163 2.78428 0.00002 0.00036 -0.00017 0.00019 2.78447 D164 -1.44983 0.00000 0.00026 -0.00015 0.00011 -1.44972 D165 -2.24635 0.00002 0.00036 0.00005 0.00041 -2.24594 D166 -0.19424 0.00000 0.00035 0.00005 0.00040 -0.19383 D167 1.91514 0.00002 0.00041 0.00000 0.00041 1.91555 D168 1.97392 0.00002 0.00049 0.00001 0.00049 1.97441 D169 -2.25715 0.00001 0.00048 0.00000 0.00049 -2.25667 D170 -0.14778 0.00002 0.00054 -0.00005 0.00049 -0.14729 D171 -0.08950 0.00005 0.00044 0.00007 0.00051 -0.08899 D172 1.96261 0.00004 0.00044 0.00006 0.00050 1.96311 D173 -2.21120 0.00006 0.00049 0.00001 0.00051 -2.21069 D174 1.87934 0.00002 0.00044 -0.00004 0.00040 1.87975 D175 -0.30688 0.00002 0.00044 -0.00009 0.00035 -0.30653 D176 -2.38548 0.00002 0.00037 -0.00005 0.00032 -2.38516 D177 -0.23465 0.00001 0.00040 -0.00003 0.00037 -0.23428 D178 2.92879 0.00000 0.00019 -0.00026 -0.00006 2.92872 D179 -2.77184 0.00000 0.00038 -0.00018 0.00020 -2.77163 D180 -0.69764 0.00000 0.00044 -0.00021 0.00023 -0.69741 D181 1.44487 0.00001 0.00049 -0.00023 0.00027 1.44513 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004531 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.612747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 21:03:03 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 -5.274547 -1.046136 0.410508 2 6 0 -3.257953 0.244306 0.488896 3 6 0 -3.414360 0.255690 2.008335 4 6 0 -4.905955 0.503481 2.321014 5 6 0 -5.750321 -0.439866 1.510347 6 1 0 -2.803268 1.072889 2.402377 7 1 0 -5.059336 0.304091 3.392095 8 1 0 -6.772652 -0.640633 1.806685 9 1 0 -3.668482 1.167829 0.070229 10 8 0 -3.998812 -0.878691 -0.066397 11 8 0 -1.932222 0.051471 0.125459 12 8 0 -2.934759 -0.928904 2.615811 13 1 0 -3.473285 -1.668300 2.288293 14 8 0 -5.302767 1.834960 1.985517 15 1 0 -4.819024 2.445478 2.566985 16 6 0 -6.115802 -2.038213 -0.353908 17 8 0 -5.970855 -2.144812 -1.688097 18 8 0 -6.906041 -2.748923 0.225025 19 6 0 -5.365646 -1.121336 -2.501770 20 1 0 -5.577474 -0.122783 -2.107886 21 1 0 -4.288227 -1.275465 -2.580067 22 1 0 -5.834922 -1.227179 -3.481864 23 6 0 -0.292361 1.588013 -0.734864 24 6 0 0.887107 -0.485764 -0.280008 25 6 0 0.498044 -0.851992 -1.722301 26 6 0 -0.969299 -0.445457 -2.035993 27 6 0 -1.464460 0.664767 -1.084328 28 1 0 0.136685 1.960882 -1.679412 29 1 0 0.557692 -1.943672 -1.821854 30 1 0 -0.938039 -0.043194 -3.053815 31 1 0 -2.269035 1.240670 -1.548469 32 1 0 0.284303 -1.075360 0.419694 33 8 0 0.713625 0.891359 0.006808 34 8 0 2.231043 -0.850641 0.047832 35 8 0 1.338717 -0.202574 -2.666413 36 1 0 2.136010 -0.762679 -2.757298 37 8 0 -1.853789 -1.546104 -2.049303 38 1 0 -2.249923 -1.616921 -1.161749 39 6 0 -0.770065 2.790864 0.103795 40 8 0 0.120781 3.660396 0.589351 41 8 0 -1.952084 2.991717 0.293352 42 6 0 1.543692 3.570732 0.378187 43 1 0 1.779373 3.263748 -0.645023 44 1 0 1.913897 4.583997 0.542241 45 1 0 1.991413 2.884377 1.097866 46 6 0 4.242420 0.002715 1.020464 47 6 0 5.942750 -1.341282 0.022985 48 6 0 5.630249 -0.502889 -1.236171 49 6 0 4.120148 -0.401115 -1.487059 50 6 0 3.321967 0.051305 -0.210718 51 1 0 4.948977 0.833023 0.943209 52 1 0 6.087965 -1.004558 -2.100571 53 1 0 3.982861 0.344644 -2.274914 54 1 0 2.938288 1.060465 -0.336135 55 1 0 5.976631 -2.408384 -0.223912 56 8 0 4.952852 -1.239111 1.032893 57 8 0 7.199785 -0.891762 0.482214 58 1 0 7.395828 -1.346330 1.316855 59 8 0 6.108731 0.827172 -1.113435 60 1 0 6.957983 0.769040 -0.640891 61 8 0 3.627970 -1.647765 -1.984110 62 1 0 3.116646 -2.037626 -1.249507 63 6 0 3.459564 0.279908 2.311017 64 8 0 3.114151 -0.671307 3.187690 65 8 0 3.164397 1.432985 2.543658 66 6 0 3.169966 -2.088296 2.939682 67 1 0 2.484119 -2.521877 3.669888 68 1 0 2.840151 -2.324130 1.928812 69 1 0 4.179830 -2.467921 3.104381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787590 0.0491313 0.0469021 Leave Link 202 at Tue Feb 4 21:03:03 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 5221.6828606679 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 21:03:03 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= 1.00D-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= 622 627 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 21:03:05 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 21:03:05 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_Geom5-160220/Gau-125092.chk" B after Tr= 0.000149 0.000044 0.000049 Rot= 1.000000 -0.000010 -0.000001 -0.000005 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 21:03:06 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= -2172.16624055627 DIIS: error= 2.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624055627 IErMin= 1 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.71D-04 OVMax= 2.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 E= -2172.16624482111 Delta-E= -0.000004264843 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624482111 IErMin= 2 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=8.76D-05 DE=-4.26D-06 OVMax= 1.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.87D-07 CP: 1.00D+00 1.06D+00 E= -2172.16624477485 Delta-E= 0.000000046265 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16624482111 IErMin= 2 ErrMin= 5.91D-06 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.678D+00 0.370D+00 Coeff: -0.482D-01 0.678D+00 0.370D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=7.77D-05 DE= 4.63D-08 OVMax= 8.53D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.08D+00 4.17D-01 E= -2172.16624488838 Delta-E= -0.000000113534 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624488838 IErMin= 4 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.248D+00 0.195D+00 0.578D+00 Coeff: -0.201D-01 0.248D+00 0.195D+00 0.578D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.49D-05 DE=-1.14D-07 OVMax= 1.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.85D-08 CP: 1.00D+00 1.08D+00 4.56D-01 7.07D-01 E= -2172.16624489113 Delta-E= -0.000000002751 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624489113 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.687D-01 0.758D-01 0.370D+00 0.492D+00 Coeff: -0.629D-02 0.687D-01 0.758D-01 0.370D+00 0.492D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=4.05D-06 DE=-2.75D-09 OVMax= 5.21D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.08D+00 4.62D-01 7.76D-01 6.35D-01 E= -2172.16624489218 Delta-E= -0.000000001052 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624489218 IErMin= 6 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-03 0.150D-02 0.956D-02 0.844D-01 0.182D+00 0.723D+00 Coeff: -0.440D-03 0.150D-02 0.956D-02 0.844D-01 0.182D+00 0.723D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.68D-07 DE=-1.05D-09 OVMax= 8.80D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 8.18D-09 CP: 1.00D+00 1.08D+00 4.64D-01 7.89D-01 6.71D-01 CP: 7.94D-01 E= -2172.16624489234 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16624489234 IErMin= 7 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.489D-02-0.776D-03 0.182D-01 0.640D-01 0.410D+00 Coeff-Com: 0.513D+00 Coeff: 0.253D-03-0.489D-02-0.776D-03 0.182D-01 0.640D-01 0.410D+00 Coeff: 0.513D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=4.20D-07 DE=-1.57D-10 OVMax= 4.40D-07 SCF Done: E(RB3LYP) = -2172.16624489 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0087 KE= 2.153513941077D+03 PE=-1.553068430498D+04 EE= 5.983321258344D+03 Leave Link 502 at Tue Feb 4 21:04:38 2014, MaxMem= 1048576000 cpu: 732.2 (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 21:04:38 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 21:04:38 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 21:05:18 2014, MaxMem= 1048576000 cpu: 314.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84182225D+00-2.19053822D-01-2.51333660D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014836 -0.000006779 0.000002314 2 6 0.000006169 0.000005923 0.000008653 3 6 -0.000011227 -0.000001214 -0.000001023 4 6 0.000001483 -0.000004278 -0.000003110 5 6 0.000010790 0.000008071 0.000003642 6 1 0.000002334 0.000004796 -0.000002967 7 1 -0.000002150 0.000001492 0.000000430 8 1 -0.000004557 0.000002559 -0.000000934 9 1 -0.000004546 0.000004187 -0.000007202 10 8 0.000018581 0.000005666 -0.000004106 11 8 -0.000000280 -0.000002083 -0.000012980 12 8 -0.000006271 -0.000000912 0.000005985 13 1 0.000002485 0.000005968 -0.000006247 14 8 -0.000000472 0.000005800 -0.000004718 15 1 -0.000000946 0.000000370 -0.000004610 16 6 0.000017189 -0.000004317 -0.000013654 17 8 0.000001256 0.000012087 -0.000000478 18 8 -0.000009002 0.000000596 -0.000000129 19 6 -0.000009306 -0.000021994 0.000012796 20 1 -0.000001106 0.000001519 0.000001080 21 1 0.000002728 0.000003779 -0.000006679 22 1 -0.000000177 -0.000004902 -0.000005268 23 6 0.000004738 0.000010390 -0.000018422 24 6 -0.000007847 0.000023745 -0.000014627 25 6 0.000026492 0.000009173 0.000003289 26 6 -0.000015992 0.000002308 -0.000003437 27 6 -0.000003352 -0.000008120 0.000006688 28 1 0.000002249 -0.000004491 -0.000006742 29 1 -0.000000181 -0.000007646 0.000004647 30 1 0.000001833 -0.000000879 -0.000001000 31 1 0.000000144 -0.000002246 -0.000003692 32 1 -0.000002486 -0.000000543 0.000005592 33 8 0.000003957 -0.000011711 0.000004623 34 8 -0.000000710 -0.000008167 -0.000003363 35 8 -0.000015648 -0.000003997 0.000005608 36 1 0.000016714 0.000010026 0.000005011 37 8 0.000005925 -0.000001475 0.000001952 38 1 -0.000000415 -0.000003938 0.000004682 39 6 0.000005756 -0.000026862 0.000046836 40 8 -0.000008247 0.000012020 -0.000015652 41 8 -0.000001479 0.000012426 -0.000018506 42 6 -0.000000603 -0.000015646 -0.000002998 43 1 -0.000005075 -0.000004664 -0.000011418 44 1 -0.000005764 0.000002268 0.000000936 45 1 -0.000004044 0.000007966 -0.000003088 46 6 -0.000002280 0.000035899 -0.000003596 47 6 0.000041548 -0.000004083 -0.000004120 48 6 -0.000003222 0.000001974 0.000021180 49 6 -0.000028933 -0.000017890 -0.000018671 50 6 0.000005780 -0.000012528 0.000013642 51 1 0.000002003 -0.000007062 0.000008845 52 1 0.000003635 0.000001952 0.000004798 53 1 -0.000004066 -0.000004574 -0.000007790 54 1 -0.000000751 0.000001312 -0.000004438 55 1 -0.000002841 -0.000005338 0.000007720 56 8 -0.000004814 -0.000005558 0.000008211 57 8 -0.000016061 -0.000004409 -0.000000877 58 1 -0.000001192 0.000001524 0.000005562 59 8 -0.000005318 -0.000002822 -0.000009087 60 1 -0.000002768 -0.000003038 -0.000002271 61 8 0.000020476 0.000003644 0.000012508 62 1 0.000009507 0.000010499 0.000000194 63 6 -0.000003422 -0.000013664 -0.000007526 64 8 0.000000684 0.000001363 0.000005835 65 8 0.000003959 0.000000693 0.000004699 66 6 -0.000005646 0.000007464 -0.000002013 67 1 -0.000002519 0.000004297 0.000006604 68 1 0.000000094 -0.000000204 0.000004358 69 1 0.000002046 0.000004278 0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046836 RMS 0.000009656 Leave Link 716 at Tue Feb 4 21:05:18 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 0.000036457 RMS 0.000007850 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 = .78498D-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= -4.20D-07 DEPred=-4.61D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.96D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00152 0.00303 0.00338 0.00371 0.00489 Eigenvalues --- 0.00501 0.00633 0.00682 0.00817 0.00882 Eigenvalues --- 0.01026 0.01063 0.01152 0.01169 0.01182 Eigenvalues --- 0.01231 0.01251 0.01307 0.01355 0.01391 Eigenvalues --- 0.01407 0.01445 0.01453 0.01534 0.01536 Eigenvalues --- 0.01575 0.01719 0.01877 0.02199 0.02304 Eigenvalues --- 0.02459 0.02637 0.02891 0.03131 0.03249 Eigenvalues --- 0.03490 0.03754 0.04312 0.04426 0.04451 Eigenvalues --- 0.04574 0.04580 0.04657 0.04774 0.04824 Eigenvalues --- 0.04952 0.04997 0.05138 0.05198 0.05238 Eigenvalues --- 0.05614 0.05659 0.05875 0.05914 0.06135 Eigenvalues --- 0.06350 0.06486 0.06556 0.06612 0.06693 Eigenvalues --- 0.06764 0.06950 0.06995 0.07183 0.07342 Eigenvalues --- 0.07649 0.07742 0.08110 0.08212 0.08847 Eigenvalues --- 0.09226 0.09354 0.09997 0.10036 0.10054 Eigenvalues --- 0.10565 0.10685 0.10708 0.10735 0.11252 Eigenvalues --- 0.11782 0.12984 0.13018 0.13777 0.14413 Eigenvalues --- 0.15735 0.15924 0.15963 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 --- 0.16006 0.16059 0.16677 0.16867 0.16955 Eigenvalues --- 0.17393 0.17659 0.18123 0.19170 0.19298 Eigenvalues --- 0.19525 0.19783 0.19878 0.20424 0.20634 Eigenvalues --- 0.21559 0.23651 0.24662 0.24934 0.24964 Eigenvalues --- 0.24988 0.24989 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25671 0.26234 0.26545 Eigenvalues --- 0.27203 0.27491 0.27841 0.28033 0.28283 Eigenvalues --- 0.28531 0.28592 0.28962 0.29736 0.31291 Eigenvalues --- 0.31583 0.32687 0.33436 0.33668 0.33765 Eigenvalues --- 0.33954 0.34152 0.34175 0.34258 0.34305 Eigenvalues --- 0.34345 0.34366 0.34386 0.34435 0.34460 Eigenvalues --- 0.34480 0.34593 0.34621 0.34640 0.34676 Eigenvalues --- 0.34693 0.34901 0.35023 0.35180 0.35632 Eigenvalues --- 0.36627 0.37451 0.37792 0.38460 0.39147 Eigenvalues --- 0.39622 0.39874 0.40276 0.40552 0.40879 Eigenvalues --- 0.41086 0.41093 0.42251 0.42475 0.43198 Eigenvalues --- 0.43335 0.43631 0.44677 0.47663 0.48671 Eigenvalues --- 0.49824 0.52044 0.52386 0.52571 0.52834 Eigenvalues --- 0.52983 0.53131 0.53305 0.54379 0.55829 Eigenvalues --- 0.57596 0.60112 0.61720 0.98191 0.98639 Eigenvalues --- 0.99827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.26547521D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.56D-07 SmlDif= 1.00D-05 RMS Error= 0.1624974658D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47974 0.08146 0.24328 0.03520 0.16033 Iteration 1 RMS(Cart)= 0.00053772 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.92D-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 2.53785 0.00001 0.00001 -0.00001 0.00000 2.53784 R2 2.59311 0.00002 -0.00001 0.00004 0.00002 2.59314 R3 2.85108 0.00001 0.00001 -0.00001 0.00000 2.85108 R4 2.88658 0.00000 0.00001 -0.00001 0.00000 2.88658 R5 2.06725 0.00001 0.00000 0.00001 0.00001 2.06726 R6 2.75041 0.00000 0.00000 0.00000 0.00000 2.75041 R7 2.62314 0.00000 0.00001 -0.00002 -0.00001 2.62313 R8 2.91779 -0.00001 -0.00002 0.00003 0.00000 2.91779 R9 2.06709 0.00000 0.00001 -0.00001 0.00000 2.06708 R10 2.67402 0.00000 0.00000 -0.00001 0.00000 2.67401 R11 2.84091 -0.00001 0.00000 -0.00001 -0.00001 2.84090 R12 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R13 2.70096 0.00000 0.00000 -0.00001 0.00000 2.70095 R14 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R15 2.71129 -0.00001 -0.00002 0.00002 0.00000 2.71129 R16 1.83604 0.00000 0.00000 0.00000 0.00000 1.83603 R17 1.83687 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54407 -0.00001 -0.00001 0.00002 0.00001 2.54408 R19 2.28708 0.00001 0.00000 -0.00001 0.00000 2.28708 R20 2.72268 -0.00002 -0.00003 0.00004 0.00001 2.72269 R21 2.06761 0.00000 0.00001 -0.00001 0.00000 2.06761 R22 2.06207 0.00000 0.00000 -0.00001 0.00000 2.06207 R23 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R24 2.89586 -0.00001 -0.00001 0.00002 0.00001 2.89588 R25 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 R26 2.70397 0.00001 0.00002 -0.00001 0.00000 2.70397 R27 2.91435 0.00000 0.00001 -0.00001 0.00000 2.91434 R28 2.90656 -0.00002 -0.00002 0.00001 -0.00001 2.90654 R29 2.07059 0.00000 0.00001 -0.00001 0.00000 2.07059 R30 2.67837 -0.00001 -0.00002 0.00002 0.00000 2.67837 R31 2.70355 0.00001 0.00000 0.00000 0.00000 2.70355 R32 2.93776 0.00002 0.00003 -0.00005 -0.00001 2.93775 R33 2.07460 0.00001 0.00001 -0.00001 0.00000 2.07460 R34 2.68569 0.00000 -0.00001 0.00002 0.00001 2.68570 R35 2.91744 -0.00001 0.00000 -0.00001 -0.00001 2.91743 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.66841 0.00000 -0.00001 0.00002 0.00001 2.66842 R38 2.06528 0.00000 0.00000 -0.00001 0.00000 2.06528 R39 2.71915 -0.00001 0.00000 -0.00001 -0.00001 2.71915 R40 1.84928 0.00001 0.00000 0.00001 0.00000 1.84929 R41 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R42 2.52507 -0.00002 -0.00001 0.00000 -0.00001 2.52506 R43 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R44 2.72364 -0.00001 0.00001 -0.00003 -0.00002 2.72361 R45 2.06728 0.00001 0.00000 0.00002 0.00001 2.06729 R46 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R47 2.06099 -0.00001 0.00000 0.00000 0.00000 2.06099 R48 2.90637 0.00001 -0.00001 0.00004 0.00003 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0.00005 -0.00004 0.00001 -0.61952 D147 -0.49007 0.00000 -0.00007 0.00007 0.00000 -0.49007 D148 -2.59585 0.00000 -0.00005 0.00004 -0.00001 -2.59586 D149 1.59507 0.00000 -0.00006 0.00006 0.00000 1.59507 D150 3.06082 -0.00001 -0.00015 0.00023 0.00009 3.06090 D151 -1.12991 0.00000 -0.00012 0.00021 0.00009 -1.12982 D152 0.89691 0.00000 -0.00014 0.00023 0.00009 0.89700 D153 0.88179 0.00000 0.00001 0.00001 0.00002 0.88181 D154 2.96809 0.00000 0.00000 0.00006 0.00006 2.96816 D155 -1.28730 0.00000 0.00003 -0.00001 0.00001 -1.28728 D156 2.95300 0.00000 0.00001 0.00000 0.00002 2.95302 D157 -1.24388 0.00000 0.00000 0.00006 0.00006 -1.24382 D158 0.78392 0.00000 0.00003 -0.00002 0.00001 0.78393 D159 -1.25056 -0.00001 -0.00001 0.00000 -0.00001 -1.25056 D160 0.83575 0.00000 -0.00002 0.00005 0.00003 0.83578 D161 2.86355 -0.00001 0.00001 -0.00002 -0.00002 2.86353 D162 0.65323 0.00000 0.00006 -0.00010 -0.00003 0.65319 D163 2.78447 0.00001 0.00009 -0.00011 -0.00002 2.78445 D164 -1.44972 0.00000 0.00007 -0.00011 -0.00004 -1.44975 D165 -2.24594 -0.00001 -0.00003 -0.00004 -0.00007 -2.24601 D166 -0.19383 0.00000 -0.00003 -0.00001 -0.00004 -0.19388 D167 1.91555 0.00000 0.00000 -0.00005 -0.00005 1.91549 D168 1.97441 -0.00001 -0.00001 -0.00010 -0.00011 1.97430 D169 -2.25667 0.00000 -0.00001 -0.00008 -0.00008 -2.25675 D170 -0.14729 0.00000 0.00002 -0.00011 -0.00009 -0.14738 D171 -0.08899 -0.00002 -0.00004 -0.00005 -0.00009 -0.08909 D172 1.96311 -0.00001 -0.00004 -0.00003 -0.00006 1.96305 D173 -2.21069 -0.00001 -0.00001 -0.00006 -0.00007 -2.21077 D174 1.87975 0.00000 0.00002 0.00001 0.00003 1.87978 D175 -0.30653 0.00000 0.00004 0.00000 0.00004 -0.30649 D176 -2.38516 0.00000 0.00002 0.00000 0.00002 -2.38513 D177 -0.23428 0.00000 0.00001 -0.00002 -0.00001 -0.23430 D178 2.92872 0.00001 0.00013 -0.00012 0.00002 2.92874 D179 -2.77163 0.00000 0.00009 -0.00012 -0.00003 -2.77166 D180 -0.69741 0.00000 0.00011 -0.00014 -0.00003 -0.69744 D181 1.44513 0.00001 0.00011 -0.00014 -0.00002 1.44511 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002916 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-4.880498D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 21:05:18 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 -5.274732 -1.046109 0.410232 2 6 0 -3.258010 0.244094 0.488924 3 6 0 -3.414490 0.255313 2.008357 4 6 0 -4.906082 0.503179 2.320998 5 6 0 -5.750509 -0.439914 1.510108 6 1 0 -2.803362 1.072415 2.402542 7 1 0 -5.059531 0.303585 3.392032 8 1 0 -6.772918 -0.640512 1.806294 9 1 0 -3.668482 1.167675 0.070320 10 8 0 -3.998901 -0.878813 -0.066504 11 8 0 -1.932283 0.051196 0.125522 12 8 0 -2.935023 -0.929402 2.615700 13 1 0 -3.473291 -1.668763 2.287686 14 8 0 -5.302745 1.834763 1.985743 15 1 0 -4.819084 2.445111 2.567455 16 6 0 -6.116081 -2.037918 -0.354427 17 8 0 -5.971300 -2.144043 -1.688674 18 8 0 -6.906354 -2.748734 0.224328 19 6 0 -5.366406 -1.120156 -2.502073 20 1 0 -5.578249 -0.121796 -2.107708 21 1 0 -4.288990 -1.274125 -2.580714 22 1 0 -5.835929 -1.225636 -3.482089 23 6 0 -0.292482 1.587815 -0.734791 24 6 0 0.887211 -0.485778 -0.279781 25 6 0 0.498272 -0.852028 -1.722094 26 6 0 -0.969158 -0.445838 -2.035793 27 6 0 -1.464479 0.664435 -1.084276 28 1 0 0.136618 1.960648 -1.679330 29 1 0 0.558217 -1.943687 -1.821698 30 1 0 -0.938038 -0.043729 -3.053681 31 1 0 -2.269076 1.240226 -1.548517 32 1 0 0.284427 -1.075431 0.419891 33 8 0 0.713497 0.891316 0.007040 34 8 0 2.231157 -0.850595 0.048097 35 8 0 1.338820 -0.202314 -2.666120 36 1 0 2.136353 -0.762100 -2.756888 37 8 0 -1.853420 -1.546677 -2.048838 38 1 0 -2.249499 -1.617400 -1.161252 39 6 0 -0.770401 2.790688 0.103709 40 8 0 0.120298 3.660546 0.588940 41 8 0 -1.952457 2.991456 0.293118 42 6 0 1.543211 3.570905 0.377865 43 1 0 1.778932 3.263787 -0.645303 44 1 0 1.913351 4.584215 0.541785 45 1 0 1.990943 2.884680 1.097658 46 6 0 4.242721 0.002754 1.020444 47 6 0 5.942906 -1.341375 0.022906 48 6 0 5.630258 -0.503123 -1.236313 49 6 0 4.120130 -0.401362 -1.487028 50 6 0 3.322116 0.051249 -0.210647 51 1 0 4.949288 0.833038 0.943020 52 1 0 6.087860 -1.004901 -2.100708 53 1 0 3.982737 0.344257 -2.274997 54 1 0 2.938489 1.060417 -0.336144 55 1 0 5.976753 -2.408509 -0.223862 56 8 0 4.953144 -1.239068 1.032917 57 8 0 7.200011 -0.891814 0.481932 58 1 0 7.396188 -1.346344 1.316562 59 8 0 6.108767 0.826950 -1.113831 60 1 0 6.958066 0.768864 -0.641367 61 8 0 3.627912 -1.648090 -1.983858 62 1 0 3.116659 -2.037823 -1.249142 63 6 0 3.460041 0.280110 2.311076 64 8 0 3.114894 -0.670940 3.188039 65 8 0 3.164780 1.433199 2.543526 66 6 0 3.170823 -2.087989 2.940393 67 1 0 2.485169 -2.521443 3.670857 68 1 0 2.840826 -2.324130 1.929653 69 1 0 4.180761 -2.467455 3.104992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787624 0.0491272 0.0468988 Leave Link 202 at Tue Feb 4 21:05:18 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 5221.6025414959 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 21:05:18 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= 1.00D-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= 622 626 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 21:05:20 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 21:05:20 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_Geom5-160220/Gau-125092.chk" B after Tr= -0.000004 -0.000039 -0.000045 Rot= 1.000000 0.000001 0.000004 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 21:05:21 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16624417066 DIIS: error= 1.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624417066 IErMin= 1 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=9.10D-05 OVMax= 1.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 E= -2172.16624491559 Delta-E= -0.000000744930 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624491559 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-09 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.105D+01 Coeff: -0.526D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.50D-05 DE=-7.45D-07 OVMax= 3.64D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.07D+00 E= -2172.16624491914 Delta-E= -0.000000003551 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16624491914 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 7.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.587D+00 0.456D+00 Coeff: -0.427D-01 0.587D+00 0.456D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.09D-05 DE=-3.55D-09 OVMax= 2.96D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.08D+00 5.51D-01 E= -2172.16624492606 Delta-E= -0.000000006922 Rises=F Damp=F DIIS: error= 9.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624492606 IErMin= 4 ErrMin= 9.19D-07 ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 7.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.202D+00 0.258D+00 0.557D+00 Coeff: -0.171D-01 0.202D+00 0.258D+00 0.557D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=4.15D-06 DE=-6.92D-09 OVMax= 1.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.09D+00 5.93D-01 6.73D-01 E= -2172.16624492683 Delta-E= -0.000000000770 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624492683 IErMin= 5 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.616D-01 0.110D+00 0.347D+00 0.487D+00 Coeff: -0.587D-02 0.616D-01 0.110D+00 0.347D+00 0.487D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.49D-06 DE=-7.70D-10 OVMax= 3.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.09D+00 6.04D-01 7.50D-01 6.62D-01 E= -2172.16624492693 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 9.18D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624492693 IErMin= 6 ErrMin= 9.18D-08 ErrMax= 9.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-03 0.504D-03 0.172D-01 0.958D-01 0.249D+00 0.638D+00 Coeff: -0.417D-03 0.504D-03 0.172D-01 0.958D-01 0.249D+00 0.638D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=6.81D-07 DE=-1.02D-10 OVMax= 6.98D-07 SCF Done: E(RB3LYP) = -2172.16624493 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0087 KE= 2.153513844113D+03 PE=-1.553052371392D+04 EE= 5.983241083380D+03 Leave Link 502 at Tue Feb 4 21:06:42 2014, MaxMem= 1048576000 cpu: 644.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 21:06:42 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 21:06:42 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 21:07:21 2014, MaxMem= 1048576000 cpu: 311.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84204349D+00-2.18848455D-01-2.50861943D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007530 -0.000007918 0.000001677 2 6 -0.000000757 0.000004562 0.000004035 3 6 -0.000011224 0.000000285 -0.000003872 4 6 0.000003054 -0.000004256 -0.000003971 5 6 0.000007470 0.000007086 0.000001612 6 1 0.000002699 0.000004615 -0.000002334 7 1 -0.000002733 0.000002178 0.000000085 8 1 -0.000004031 0.000001747 0.000000351 9 1 -0.000001043 0.000002305 -0.000004535 10 8 0.000006398 0.000001348 -0.000010149 11 8 0.000005032 0.000001173 -0.000007124 12 8 -0.000003670 -0.000001673 0.000006336 13 1 0.000001820 0.000004741 -0.000004608 14 8 -0.000002208 0.000005935 -0.000003434 15 1 -0.000000276 0.000000877 -0.000005254 16 6 0.000003330 0.000009580 -0.000012216 17 8 0.000008575 0.000012466 -0.000007553 18 8 -0.000002255 -0.000004948 0.000001132 19 6 -0.000009924 -0.000024971 0.000022160 20 1 -0.000000572 0.000002920 0.000002531 21 1 0.000009782 -0.000003676 0.000000386 22 1 0.000002509 -0.000003765 -0.000005170 23 6 -0.000003295 0.000004427 -0.000012159 24 6 -0.000015593 0.000015426 -0.000016783 25 6 0.000028835 0.000010242 0.000006084 26 6 -0.000015605 -0.000008530 -0.000002318 27 6 -0.000003737 -0.000005346 0.000010370 28 1 0.000000248 -0.000003798 -0.000004582 29 1 -0.000001405 -0.000006389 0.000000803 30 1 0.000001698 -0.000003363 -0.000001658 31 1 0.000001324 -0.000001551 -0.000004503 32 1 -0.000000049 -0.000004461 0.000004845 33 8 0.000021395 -0.000014355 0.000004361 34 8 0.000001601 -0.000003529 0.000009942 35 8 -0.000008457 -0.000001316 0.000004747 36 1 -0.000005853 -0.000007961 -0.000001138 37 8 0.000005031 0.000003404 -0.000006290 38 1 -0.000002328 0.000001420 -0.000000091 39 6 0.000003203 -0.000009309 0.000010079 40 8 -0.000007926 0.000008934 -0.000001322 41 8 0.000000324 0.000006458 -0.000005557 42 6 0.000004755 -0.000012429 -0.000005723 43 1 -0.000002723 -0.000004380 -0.000005933 44 1 -0.000003787 0.000001801 0.000000718 45 1 -0.000001988 0.000005002 -0.000003284 46 6 -0.000005153 0.000036386 -0.000004964 47 6 0.000048433 -0.000000390 -0.000005078 48 6 -0.000003100 0.000004477 0.000016519 49 6 -0.000015736 -0.000022951 -0.000015296 50 6 0.000000378 -0.000012063 0.000012779 51 1 0.000000765 -0.000005460 0.000007596 52 1 0.000003512 0.000000162 0.000004440 53 1 0.000002383 0.000002289 -0.000003589 54 1 -0.000002310 0.000006914 -0.000002928 55 1 -0.000003441 -0.000004231 0.000006380 56 8 -0.000011561 -0.000011087 0.000012144 57 8 -0.000020079 -0.000004034 -0.000005096 58 1 -0.000001712 0.000001844 0.000005655 59 8 -0.000002050 -0.000004324 -0.000002291 60 1 -0.000001420 -0.000000597 -0.000002485 61 8 0.000016207 0.000015890 0.000017562 62 1 0.000002860 0.000005680 -0.000001156 63 6 -0.000008025 -0.000012090 -0.000006189 64 8 0.000003128 -0.000001578 0.000003226 65 8 0.000004138 0.000005025 0.000000550 66 6 -0.000008454 0.000013821 -0.000003884 67 1 -0.000002104 0.000002628 0.000005556 68 1 -0.000000309 -0.000000598 0.000002341 69 1 0.000003541 0.000003279 0.000007516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048433 RMS 0.000008633 Leave Link 716 at Tue Feb 4 21:07:22 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 0.000031186 RMS 0.000006371 Search for a local minimum. Step number 6 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63713D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.46D-08 DEPred=-4.88D-08 R= 7.09D-01 Trust test= 7.09D-01 RLast= 2.15D-03 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 Eigenvalues --- 0.00144 0.00307 0.00337 0.00368 0.00493 Eigenvalues --- 0.00507 0.00627 0.00772 0.00840 0.00936 Eigenvalues --- 0.01026 0.01104 0.01152 0.01169 0.01190 Eigenvalues --- 0.01245 0.01252 0.01311 0.01349 0.01391 Eigenvalues --- 0.01411 0.01450 0.01452 0.01535 0.01540 Eigenvalues --- 0.01650 0.01750 0.01954 0.02200 0.02311 Eigenvalues --- 0.02499 0.02809 0.02900 0.03154 0.03443 Eigenvalues --- 0.03498 0.03775 0.04311 0.04429 0.04477 Eigenvalues --- 0.04575 0.04608 0.04734 0.04788 0.04866 Eigenvalues --- 0.04963 0.04999 0.05150 0.05211 0.05242 Eigenvalues --- 0.05610 0.05723 0.05875 0.05914 0.06121 Eigenvalues --- 0.06360 0.06499 0.06560 0.06639 0.06695 Eigenvalues --- 0.06765 0.06952 0.06996 0.07184 0.07484 Eigenvalues --- 0.07654 0.07759 0.08152 0.08240 0.08900 Eigenvalues --- 0.09217 0.09350 0.10008 0.10036 0.10052 Eigenvalues --- 0.10575 0.10690 0.10721 0.10743 0.11333 Eigenvalues --- 0.11783 0.12869 0.13149 0.13866 0.14433 Eigenvalues --- 0.15749 0.15923 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16027 0.16224 0.16680 0.16768 0.16968 Eigenvalues --- 0.17349 0.17797 0.18123 0.19192 0.19389 Eigenvalues --- 0.19643 0.19863 0.20245 0.20406 0.20669 Eigenvalues --- 0.21506 0.23642 0.24709 0.24928 0.24973 Eigenvalues --- 0.24989 0.24991 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25427 0.25702 0.26535 0.26954 Eigenvalues --- 0.27441 0.27540 0.27923 0.28221 0.28422 Eigenvalues --- 0.28533 0.28584 0.28978 0.30690 0.31279 Eigenvalues --- 0.32095 0.32853 0.33441 0.33662 0.33768 Eigenvalues --- 0.33953 0.34152 0.34180 0.34258 0.34344 Eigenvalues --- 0.34364 0.34370 0.34416 0.34438 0.34469 Eigenvalues --- 0.34482 0.34582 0.34620 0.34653 0.34675 Eigenvalues --- 0.34694 0.34822 0.34920 0.35332 0.35624 Eigenvalues --- 0.36647 0.37596 0.38273 0.38513 0.39605 Eigenvalues --- 0.39673 0.39992 0.40520 0.40718 0.41059 Eigenvalues --- 0.41093 0.41243 0.42127 0.42693 0.42966 Eigenvalues --- 0.43235 0.43730 0.44741 0.47717 0.48447 Eigenvalues --- 0.51811 0.52227 0.52493 0.52630 0.52947 Eigenvalues --- 0.53033 0.53283 0.53809 0.54389 0.56544 Eigenvalues --- 0.57594 0.59000 0.64412 0.98192 0.98640 Eigenvalues --- 0.99844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.33747593D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-07 SmlDif= 1.00D-05 RMS Error= 0.1140724325D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66444 0.20684 0.01798 0.07901 0.03173 Iteration 1 RMS(Cart)= 0.00029889 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.47D-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 2.53784 0.00000 0.00000 0.00000 0.00000 2.53785 R2 2.59314 0.00000 -0.00001 0.00002 0.00001 2.59315 R3 2.85108 -0.00001 0.00000 -0.00001 -0.00001 2.85107 R4 2.88658 0.00000 0.00000 0.00000 0.00000 2.88657 R5 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R6 2.75041 0.00000 0.00000 -0.00001 -0.00001 2.75040 R7 2.62313 0.00000 0.00001 -0.00001 0.00000 2.62313 R8 2.91779 0.00000 -0.00001 0.00000 0.00000 2.91779 R9 2.06708 0.00000 0.00000 0.00000 0.00000 2.06709 R10 2.67401 0.00000 0.00000 0.00000 0.00000 2.67401 R11 2.84090 0.00000 0.00000 -0.00001 -0.00001 2.84089 R12 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R13 2.70095 0.00000 0.00000 0.00000 0.00000 2.70096 R14 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R15 2.71129 0.00000 0.00000 0.00000 -0.00001 2.71128 R16 1.83603 0.00000 0.00000 0.00000 0.00000 1.83603 R17 1.83687 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54408 -0.00002 0.00000 -0.00001 -0.00001 2.54407 R19 2.28708 0.00000 0.00000 0.00000 0.00000 2.28708 R20 2.72269 -0.00003 -0.00001 -0.00002 -0.00003 2.72266 R21 2.06761 0.00001 0.00000 0.00001 0.00001 2.06762 R22 2.06207 0.00001 0.00000 0.00001 0.00001 2.06208 R23 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R24 2.89588 0.00000 -0.00001 0.00000 0.00000 2.89587 R25 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 R26 2.70397 0.00001 0.00000 0.00001 0.00001 2.70398 R27 2.91434 0.00000 0.00000 0.00000 0.00000 2.91434 R28 2.90654 0.00000 0.00000 -0.00001 -0.00002 2.90653 R29 2.07059 0.00001 0.00000 0.00001 0.00001 2.07060 R30 2.67837 -0.00002 -0.00001 -0.00001 -0.00001 2.67836 R31 2.70355 0.00001 0.00000 0.00000 0.00000 2.70356 R32 2.93775 0.00001 0.00001 0.00001 0.00002 2.93777 R33 2.07460 0.00000 0.00000 0.00000 0.00001 2.07461 R34 2.68570 -0.00001 0.00000 0.00000 -0.00001 2.68569 R35 2.91743 0.00000 0.00000 0.00000 0.00000 2.91743 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.66842 -0.00001 0.00000 0.00000 0.00000 2.66842 R38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R39 2.71915 0.00001 0.00000 0.00000 0.00000 2.71915 R40 1.84929 0.00000 0.00000 0.00000 0.00000 1.84928 R41 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R42 2.52506 -0.00001 0.00000 -0.00001 -0.00001 2.52505 R43 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R44 2.72361 0.00000 0.00001 -0.00002 -0.00001 2.72360 R45 2.06729 0.00000 -0.00001 0.00002 0.00001 2.06730 R46 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R47 2.06099 0.00000 0.00000 -0.00001 -0.00001 2.06098 R48 2.90640 0.00000 -0.00001 0.00002 0.00001 2.90641 R49 2.06543 0.00000 0.00000 0.00000 -0.00001 2.06543 R50 2.70368 0.00001 0.00001 0.00000 0.00001 2.70369 R51 2.90013 0.00000 0.00000 0.00000 0.00000 2.90012 R52 2.91903 0.00000 0.00000 0.00002 0.00001 2.91904 R53 2.07079 0.00000 0.00000 0.00000 0.00000 2.07080 R54 2.67929 0.00002 0.00002 -0.00001 0.00001 2.67930 R55 2.66788 -0.00002 -0.00001 0.00000 -0.00002 2.66786 R56 2.89917 0.00000 0.00000 0.00000 0.00001 2.89918 R57 2.07729 0.00000 0.00000 0.00000 0.00000 2.07729 R58 2.68119 -0.00001 0.00000 -0.00001 -0.00001 2.68118 R59 2.97044 0.00001 0.00000 0.00001 0.00001 2.97045 R60 2.06640 0.00001 0.00000 0.00001 0.00001 2.06640 R61 2.70135 -0.00003 -0.00001 -0.00002 -0.00003 2.70132 R62 2.05393 0.00001 0.00000 0.00001 0.00001 2.05394 R63 1.83380 0.00000 0.00000 0.00000 0.00000 1.83380 R64 1.83985 0.00000 0.00000 0.00000 0.00000 1.83984 R65 1.84486 -0.00001 0.00000 -0.00001 -0.00001 1.84485 R66 2.53018 0.00000 0.00000 0.00001 0.00000 2.53018 R67 2.29181 0.00000 0.00000 0.00000 0.00000 2.29181 R68 2.72047 -0.00001 0.00000 0.00000 -0.00001 2.72047 R69 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R70 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R71 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A1 2.16384 0.00000 0.00001 -0.00001 0.00000 2.16383 A2 2.11093 0.00002 -0.00001 0.00004 0.00003 2.11096 A3 2.00705 -0.00002 0.00000 -0.00002 -0.00002 2.00703 A4 1.91346 0.00000 -0.00001 0.00002 0.00001 1.91347 A5 1.91041 0.00000 0.00001 -0.00003 -0.00002 1.91039 A6 1.93828 0.00001 0.00000 0.00004 0.00003 1.93832 A7 1.89055 0.00000 0.00000 0.00000 0.00001 1.89056 A8 1.95574 0.00000 -0.00001 0.00002 0.00001 1.95575 A9 1.85360 -0.00001 0.00001 -0.00004 -0.00003 1.85357 A10 1.87712 0.00000 0.00000 -0.00001 -0.00001 1.87711 A11 1.88253 0.00000 -0.00001 0.00002 0.00001 1.88254 A12 1.96717 0.00000 0.00000 -0.00001 -0.00001 1.96717 A13 1.92499 0.00000 0.00001 -0.00001 0.00000 1.92499 A14 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95500 A15 1.85608 0.00000 0.00000 0.00002 0.00001 1.85609 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0.00000 1.93366 A35 1.83128 0.00000 0.00000 0.00001 0.00001 1.83129 A36 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A37 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A38 1.92441 0.00000 -0.00001 0.00000 0.00000 1.92441 A39 1.88186 0.00000 -0.00001 0.00001 0.00000 1.88186 A40 1.94188 0.00000 0.00001 -0.00001 0.00000 1.94187 A41 1.93582 0.00000 0.00001 -0.00002 -0.00001 1.93580 A42 1.91258 0.00000 0.00000 0.00001 0.00001 1.91259 A43 1.89936 0.00000 0.00001 0.00001 0.00002 1.89938 A44 1.89194 0.00000 -0.00001 0.00000 -0.00001 1.89193 A45 1.90873 -0.00001 0.00000 0.00000 0.00000 1.90873 A46 1.97157 0.00000 0.00000 0.00001 0.00002 1.97159 A47 1.97331 0.00003 0.00001 0.00000 0.00001 1.97333 A48 1.90310 0.00000 0.00002 -0.00003 -0.00001 1.90309 A49 1.80618 -0.00001 0.00001 -0.00003 -0.00002 1.80616 A50 1.89285 -0.00003 -0.00005 0.00005 0.00001 1.89286 A51 1.94519 0.00000 0.00000 0.00000 0.00000 1.94518 A52 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A53 1.94386 0.00001 0.00001 -0.00001 0.00001 1.94386 A54 1.86821 0.00000 -0.00001 0.00000 -0.00001 1.86821 A55 1.88051 -0.00001 0.00000 0.00000 0.00000 1.88051 A56 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A57 1.94592 0.00000 0.00001 -0.00001 -0.00001 1.94591 A58 1.83043 0.00000 -0.00001 0.00001 0.00000 1.83043 A59 1.97064 0.00001 0.00001 0.00000 0.00001 1.97065 A60 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A61 1.94490 0.00000 0.00000 0.00000 0.00000 1.94490 A62 1.87080 0.00000 -0.00001 0.00001 0.00000 1.87080 A63 1.89084 -0.00001 0.00000 -0.00002 -0.00002 1.89082 A64 1.89328 0.00001 0.00001 0.00001 0.00002 1.89330 A65 1.92125 0.00000 0.00001 0.00000 0.00001 1.92125 A66 1.90554 0.00000 0.00000 0.00000 0.00000 1.90553 A67 1.92034 0.00000 -0.00001 0.00001 0.00000 1.92034 A68 1.93188 0.00000 -0.00001 0.00000 -0.00001 1.93187 A69 2.04227 0.00000 0.00001 -0.00002 -0.00001 2.04226 A70 2.10737 -0.00001 -0.00002 0.00003 0.00000 2.10738 A71 1.85678 -0.00001 0.00000 -0.00001 -0.00001 1.85677 A72 1.87830 0.00000 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-0.19388 0.00000 0.00001 0.00003 0.00004 -0.19384 D167 1.91549 0.00000 0.00002 0.00001 0.00003 1.91552 D168 1.97430 0.00000 0.00004 -0.00002 0.00002 1.97432 D169 -2.25675 0.00000 0.00003 0.00000 0.00003 -2.25672 D170 -0.14738 0.00000 0.00004 -0.00002 0.00002 -0.14736 D171 -0.08909 0.00000 0.00003 -0.00001 0.00001 -0.08907 D172 1.96305 0.00000 0.00002 0.00000 0.00002 1.96306 D173 -2.21077 -0.00001 0.00003 -0.00002 0.00001 -2.21076 D174 1.87978 0.00000 -0.00001 0.00009 0.00008 1.87986 D175 -0.30649 0.00000 -0.00001 0.00011 0.00010 -0.30639 D176 -2.38513 0.00000 0.00000 0.00007 0.00007 -2.38506 D177 -0.23430 0.00000 0.00000 -0.00007 -0.00007 -0.23436 D178 2.92874 0.00000 0.00003 0.00007 0.00010 2.92884 D179 -2.77166 0.00000 0.00003 0.00000 0.00003 -2.77163 D180 -0.69744 0.00000 0.00003 0.00000 0.00004 -0.69741 D181 1.44511 0.00000 0.00003 0.00002 0.00005 1.44516 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.451830D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 21:07:22 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 -5.274695 -1.046079 0.410363 2 6 0 -3.257993 0.244142 0.489023 3 6 0 -3.414448 0.255342 2.008458 4 6 0 -4.906033 0.503222 2.321115 5 6 0 -5.750477 -0.439841 1.510215 6 1 0 -2.803304 1.072431 2.402652 7 1 0 -5.059478 0.303609 3.392148 8 1 0 -6.772907 -0.640381 1.806380 9 1 0 -3.668510 1.167709 0.070422 10 8 0 -3.998855 -0.878798 -0.066372 11 8 0 -1.932284 0.051258 0.125557 12 8 0 -2.935003 -0.929398 2.615768 13 1 0 -3.473146 -1.668757 2.287547 14 8 0 -5.302675 1.834818 1.985879 15 1 0 -4.819022 2.445146 2.567618 16 6 0 -6.116046 -2.037834 -0.354356 17 8 0 -5.970832 -2.144235 -1.688529 18 8 0 -6.906586 -2.748445 0.224288 19 6 0 -5.365432 -1.120596 -2.501839 20 1 0 -5.577206 -0.122140 -2.107668 21 1 0 -4.288015 -1.274799 -2.580069 22 1 0 -5.834620 -1.226100 -3.482015 23 6 0 -0.292554 1.587902 -0.734792 24 6 0 0.887147 -0.485702 -0.279898 25 6 0 0.498165 -0.851913 -1.722201 26 6 0 -0.969277 -0.445694 -2.035848 27 6 0 -1.464561 0.664529 -1.084253 28 1 0 0.136503 1.960769 -1.679339 29 1 0 0.558086 -1.943575 -1.821829 30 1 0 -0.938173 -0.043523 -3.053713 31 1 0 -2.269187 1.240329 -1.548432 32 1 0 0.284373 -1.075366 0.419777 33 8 0 0.713459 0.891378 0.006979 34 8 0 2.231087 -0.850563 0.047960 35 8 0 1.338693 -0.202200 -2.666240 36 1 0 2.136198 -0.762016 -2.757046 37 8 0 -1.853556 -1.546516 -2.048950 38 1 0 -2.249663 -1.617256 -1.161376 39 6 0 -0.770454 2.790726 0.103790 40 8 0 0.120281 3.660592 0.588922 41 8 0 -1.952511 2.991675 0.293000 42 6 0 1.543178 3.570718 0.377879 43 1 0 1.778849 3.263461 -0.645265 44 1 0 1.913442 4.583997 0.541711 45 1 0 1.990806 2.884508 1.097746 46 6 0 4.242632 0.002741 1.020391 47 6 0 5.942830 -1.341419 0.022905 48 6 0 5.630238 -0.503123 -1.236308 49 6 0 4.120125 -0.401307 -1.487106 50 6 0 3.322067 0.051273 -0.210732 51 1 0 4.949249 0.832987 0.943039 52 1 0 6.087869 -1.004893 -2.100691 53 1 0 3.982795 0.344336 -2.275067 54 1 0 2.938457 1.060453 -0.336222 55 1 0 5.976668 -2.408554 -0.223870 56 8 0 4.953009 -1.239112 1.032865 57 8 0 7.199902 -0.891873 0.482011 58 1 0 7.396024 -1.346420 1.316645 59 8 0 6.108772 0.826936 -1.113828 60 1 0 6.958071 0.768825 -0.641368 61 8 0 3.627924 -1.647995 -1.984010 62 1 0 3.116567 -2.037690 -1.249353 63 6 0 3.459911 0.280092 2.310998 64 8 0 3.114616 -0.670948 3.187916 65 8 0 3.164897 1.433219 2.543567 66 6 0 3.170330 -2.087996 2.940235 67 1 0 2.484576 -2.521349 3.670667 68 1 0 2.840343 -2.324076 1.929477 69 1 0 4.180204 -2.467615 3.104886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787611 0.0491291 0.0469004 Leave Link 202 at Tue Feb 4 21:07:22 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 5221.6438866635 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 21:07:22 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= 1.00D-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= 622 627 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 21:07:23 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 21:07:23 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_Geom5-160220/Gau-125092.chk" B after Tr= -0.000027 0.000045 -0.000005 Rot= 1.000000 -0.000001 -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 21:07:24 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= -2172.16624458462 DIIS: error= 1.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624458462 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=8.27D-05 OVMax= 1.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 E= -2172.16624493127 Delta-E= -0.000000346650 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16624493127 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.105D+01 Coeff: -0.493D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.33D-05 DE=-3.47D-07 OVMax= 4.65D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.06D+00 E= -2172.16624493001 Delta-E= 0.000000001258 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16624493127 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.644D+00 0.404D+00 Coeff: -0.479D-01 0.644D+00 0.404D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.30D-05 DE= 1.26D-09 OVMax= 3.88D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 1.00D+00 1.08D+00 4.38D-01 E= -2172.16624493737 Delta-E= -0.000000007358 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624493737 IErMin= 4 ErrMin= 8.18D-07 ErrMax= 8.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.224D+00 0.223D+00 0.572D+00 Coeff: -0.190D-01 0.224D+00 0.223D+00 0.572D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=3.64D-06 DE=-7.36D-09 OVMax= 9.27D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.08D+00 4.81D-01 6.60D-01 E= -2172.16624493762 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624493762 IErMin= 5 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 5.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.690D-01 0.965D-01 0.362D+00 0.479D+00 Coeff: -0.650D-02 0.690D-01 0.965D-01 0.362D+00 0.479D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.25D-06 DE=-2.51D-10 OVMax= 1.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 1.00D+00 1.08D+00 4.91D-01 7.49D-01 6.14D-01 E= -2172.16624493776 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624493776 IErMin= 6 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03 0.455D-02 0.209D-01 0.115D+00 0.250D+00 0.610D+00 Coeff: -0.805D-03 0.455D-02 0.209D-01 0.115D+00 0.250D+00 0.610D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.94D-07 DE=-1.44D-10 OVMax= 5.32D-07 SCF Done: E(RB3LYP) = -2172.16624494 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0087 KE= 2.153514071067D+03 PE=-1.553060526170D+04 EE= 5.983281059031D+03 Leave Link 502 at Tue Feb 4 21:08:43 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 21:08:43 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 21:08:43 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 21:09:23 2014, MaxMem= 1048576000 cpu: 317.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84223033D+00-2.19265179D-01-2.50665118D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015109 -0.000002211 -0.000001213 2 6 -0.000002804 0.000001296 0.000001852 3 6 -0.000006924 0.000002228 -0.000004125 4 6 0.000003086 -0.000002390 -0.000002819 5 6 0.000005846 0.000003806 -0.000000707 6 1 0.000001898 0.000003282 -0.000001827 7 1 -0.000002409 0.000002782 -0.000001291 8 1 -0.000002210 0.000000612 -0.000001277 9 1 -0.000000051 0.000001246 -0.000002840 10 8 0.000007227 0.000001223 0.000005817 11 8 0.000005964 0.000003556 -0.000005288 12 8 -0.000002414 0.000000561 0.000005239 13 1 0.000002027 0.000002680 -0.000003015 14 8 -0.000002564 0.000003853 -0.000002872 15 1 -0.000000243 0.000001743 -0.000004824 16 6 0.000013056 -0.000004217 -0.000008712 17 8 0.000002071 0.000010683 -0.000001242 18 8 -0.000005986 0.000000433 0.000002424 19 6 -0.000008287 -0.000017910 0.000005870 20 1 -0.000000613 0.000000930 -0.000002893 21 1 -0.000000028 0.000000291 -0.000005548 22 1 0.000001157 -0.000003534 -0.000004314 23 6 -0.000008291 -0.000005354 0.000003517 24 6 -0.000016964 0.000009135 -0.000006029 25 6 0.000022552 0.000006103 0.000004042 26 6 -0.000010768 -0.000003640 -0.000001888 27 6 0.000000000 -0.000004989 0.000006833 28 1 -0.000000716 -0.000000001 -0.000001107 29 1 -0.000001241 -0.000004886 0.000001485 30 1 0.000001959 -0.000002800 -0.000000822 31 1 0.000001710 -0.000001091 -0.000003715 32 1 -0.000000520 -0.000004151 0.000001962 33 8 0.000019978 -0.000017970 -0.000001868 34 8 0.000004363 -0.000002436 0.000004575 35 8 -0.000004643 -0.000003884 0.000004727 36 1 -0.000001234 -0.000003941 -0.000002314 37 8 0.000008328 -0.000000308 -0.000001758 38 1 -0.000000215 -0.000000865 0.000002202 39 6 -0.000000485 0.000020356 -0.000035672 40 8 -0.000006230 0.000000247 0.000009962 41 8 -0.000000813 -0.000009745 0.000008992 42 6 0.000008622 -0.000003030 -0.000005706 43 1 -0.000000410 -0.000001101 -0.000000490 44 1 -0.000001126 0.000001113 -0.000000778 45 1 0.000000075 0.000004380 -0.000003256 46 6 -0.000009498 0.000024933 -0.000008430 47 6 0.000038698 0.000006049 -0.000003162 48 6 -0.000001396 0.000002585 0.000007317 49 6 -0.000011389 -0.000019378 -0.000015022 50 6 0.000004122 -0.000005104 0.000009404 51 1 -0.000001765 -0.000003123 0.000005219 52 1 0.000002095 -0.000002305 0.000003223 53 1 0.000003241 0.000003709 0.000000578 54 1 -0.000001760 0.000004238 -0.000002565 55 1 -0.000002880 -0.000001798 0.000004799 56 8 -0.000015470 -0.000014104 0.000016367 57 8 -0.000016917 -0.000003877 -0.000005445 58 1 -0.000001337 0.000002101 0.000005362 59 8 0.000000557 -0.000003973 0.000004286 60 1 -0.000000114 0.000001367 -0.000001325 61 8 0.000005350 0.000011528 0.000016143 62 1 0.000001206 -0.000001550 0.000002628 63 6 0.000010909 -0.000007966 0.000008680 64 8 -0.000000576 -0.000001037 -0.000002632 65 8 -0.000006173 0.000008158 -0.000003885 66 6 -0.000006145 0.000012571 -0.000002620 67 1 -0.000001333 0.000001316 0.000003835 68 1 0.000000824 0.000000711 0.000001963 69 1 0.000003130 0.000002861 0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038698 RMS 0.000007515 Leave Link 716 at Tue Feb 4 21:09:23 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 0.000031237 RMS 0.000005056 Search for a local minimum. Step number 7 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50558D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.08D-08 DEPred=-2.45D-08 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.27D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00115 0.00307 0.00337 0.00367 0.00499 Eigenvalues --- 0.00535 0.00626 0.00787 0.00845 0.00935 Eigenvalues --- 0.01032 0.01109 0.01152 0.01168 0.01230 Eigenvalues --- 0.01235 0.01299 0.01328 0.01390 0.01405 Eigenvalues --- 0.01443 0.01447 0.01530 0.01535 0.01578 Eigenvalues --- 0.01656 0.01795 0.02017 0.02308 0.02492 Eigenvalues --- 0.02594 0.02828 0.03081 0.03262 0.03494 Eigenvalues --- 0.03748 0.04036 0.04338 0.04429 0.04468 Eigenvalues --- 0.04581 0.04661 0.04754 0.04788 0.04898 Eigenvalues --- 0.04967 0.05010 0.05149 0.05201 0.05271 Eigenvalues --- 0.05640 0.05669 0.05877 0.05911 0.06113 Eigenvalues --- 0.06364 0.06486 0.06564 0.06646 0.06698 Eigenvalues --- 0.06766 0.06943 0.06998 0.07185 0.07475 Eigenvalues --- 0.07652 0.07760 0.08111 0.08153 0.08901 Eigenvalues --- 0.09213 0.09347 0.10028 0.10037 0.10068 Eigenvalues --- 0.10585 0.10690 0.10724 0.10737 0.11361 Eigenvalues --- 0.11799 0.12798 0.13216 0.13896 0.14459 Eigenvalues --- 0.15754 0.15925 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16016 Eigenvalues --- 0.16038 0.16123 0.16650 0.16813 0.16973 Eigenvalues --- 0.17380 0.17865 0.18101 0.19192 0.19554 Eigenvalues --- 0.19594 0.19849 0.20008 0.20406 0.20729 Eigenvalues --- 0.22578 0.23627 0.24762 0.24918 0.24972 Eigenvalues --- 0.24988 0.24989 0.24999 0.25000 0.25000 Eigenvalues --- 0.25012 0.25682 0.25986 0.26508 0.26923 Eigenvalues --- 0.27472 0.27508 0.28000 0.28281 0.28370 Eigenvalues --- 0.28533 0.28603 0.28923 0.31170 0.31232 Eigenvalues --- 0.32591 0.33426 0.33657 0.33762 0.33903 Eigenvalues --- 0.34149 0.34165 0.34254 0.34329 0.34346 Eigenvalues --- 0.34360 0.34372 0.34411 0.34457 0.34477 Eigenvalues --- 0.34543 0.34593 0.34626 0.34632 0.34677 Eigenvalues --- 0.34780 0.34921 0.35374 0.35617 0.36200 Eigenvalues --- 0.37282 0.37711 0.38449 0.39179 0.39616 Eigenvalues --- 0.39800 0.40104 0.40450 0.40922 0.41011 Eigenvalues --- 0.41093 0.41807 0.42612 0.42760 0.43222 Eigenvalues --- 0.43243 0.43764 0.45925 0.47771 0.50146 Eigenvalues --- 0.51930 0.52184 0.52496 0.52653 0.52962 Eigenvalues --- 0.53009 0.53087 0.53297 0.54522 0.56261 Eigenvalues --- 0.57654 0.60696 0.66112 0.98196 0.98777 Eigenvalues --- 0.99860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.53235775D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.89D-07 SmlDif= 1.00D-05 RMS Error= 0.9596468232D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61022 0.33320 0.04065 0.00190 0.01403 Iteration 1 RMS(Cart)= 0.00031892 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.64D-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 2.53785 0.00000 0.00000 0.00000 0.00000 2.53785 R2 2.59315 0.00001 -0.00001 0.00002 0.00001 2.59316 R3 2.85107 0.00001 0.00000 0.00000 0.00000 2.85107 R4 2.88657 0.00000 0.00000 0.00000 0.00000 2.88657 R5 2.06727 0.00000 0.00000 0.00001 0.00001 2.06727 R6 2.75040 0.00001 0.00000 0.00000 0.00000 2.75040 R7 2.62313 0.00001 0.00000 0.00000 0.00001 2.62313 R8 2.91779 0.00000 0.00000 -0.00001 -0.00001 2.91778 R9 2.06709 0.00000 0.00000 0.00001 0.00001 2.06709 R10 2.67401 0.00000 0.00000 0.00000 0.00000 2.67402 R11 2.84089 0.00000 0.00000 -0.00001 -0.00001 2.84088 R12 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R13 2.70096 0.00000 0.00000 0.00000 0.00000 2.70096 R14 2.04693 0.00000 0.00000 0.00001 0.00000 2.04693 R15 2.71128 0.00000 0.00000 -0.00001 -0.00001 2.71128 R16 1.83603 0.00000 0.00000 0.00000 0.00000 1.83603 R17 1.83687 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54407 0.00000 0.00000 -0.00001 -0.00001 2.54407 R19 2.28708 0.00000 0.00000 0.00000 0.00000 2.28708 R20 2.72266 -0.00001 0.00001 -0.00003 -0.00003 2.72264 R21 2.06762 0.00000 0.00000 0.00001 0.00001 2.06762 R22 2.06208 0.00000 0.00000 0.00001 0.00000 2.06208 R23 2.06319 0.00000 0.00000 0.00001 0.00001 2.06320 R24 2.89587 0.00000 0.00000 0.00000 0.00000 2.89587 R25 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 R26 2.70398 0.00001 0.00000 0.00002 0.00001 2.70399 R27 2.91434 0.00000 0.00000 0.00001 0.00001 2.91435 R28 2.90653 0.00000 0.00001 -0.00002 -0.00002 2.90651 R29 2.07060 0.00000 0.00000 0.00001 0.00001 2.07060 R30 2.67836 -0.00001 0.00000 -0.00002 -0.00002 2.67834 R31 2.70356 0.00000 0.00000 0.00000 0.00000 2.70356 R32 2.93777 0.00001 -0.00001 0.00003 0.00002 2.93779 R33 2.07461 0.00000 0.00000 0.00001 0.00001 2.07461 R34 2.68569 -0.00001 0.00000 -0.00001 -0.00001 2.68568 R35 2.91743 0.00000 0.00000 0.00001 0.00001 2.91744 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.66842 -0.00001 0.00000 -0.00001 -0.00001 2.66841 R38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R39 2.71915 0.00000 0.00000 0.00000 0.00000 2.71915 R40 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R41 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R42 2.52505 0.00001 0.00001 -0.00001 0.00000 2.52505 R43 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R44 2.72360 0.00001 0.00001 -0.00001 0.00000 2.72360 R45 2.06730 0.00000 0.00000 0.00001 0.00000 2.06731 R46 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R47 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06098 R48 2.90641 -0.00001 0.00000 0.00000 0.00000 2.90641 R49 2.06543 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0.00005 -1.15604 D58 0.92829 0.00000 0.00001 0.00005 0.00006 0.92834 D59 -1.13043 0.00000 0.00001 0.00001 0.00003 -1.13041 D60 3.02936 0.00000 0.00001 0.00003 0.00004 3.02940 D61 -1.17917 0.00000 0.00000 0.00007 0.00006 -1.17911 D62 3.04529 0.00000 0.00000 0.00003 0.00003 3.04533 D63 0.92190 0.00000 0.00000 0.00005 0.00005 0.92195 D64 0.56198 0.00000 -0.00001 -0.00003 -0.00004 0.56194 D65 -1.51749 0.00000 -0.00001 -0.00003 -0.00004 -1.51753 D66 2.69504 0.00000 0.00000 -0.00006 -0.00006 2.69498 D67 3.05816 -0.00001 -0.00004 0.00003 -0.00001 3.05816 D68 -0.13071 0.00001 0.00013 0.00016 0.00028 -0.13043 D69 -1.15759 -0.00001 -0.00004 0.00003 -0.00002 -1.15761 D70 1.93672 0.00001 0.00012 0.00015 0.00027 1.93699 D71 0.92141 0.00000 -0.00005 0.00005 0.00000 0.92141 D72 -2.26746 0.00001 0.00012 0.00017 0.00029 -2.26717 D73 1.13450 0.00000 0.00001 0.00001 0.00002 1.13452 D74 -0.91224 0.00000 0.00001 0.00004 0.00004 -0.91219 D75 -3.04799 0.00000 0.00001 0.00002 0.00003 -3.04796 D76 -0.98834 0.00000 0.00000 0.00000 0.00000 -0.98835 D77 -3.03508 0.00000 0.00000 0.00002 0.00002 -3.03506 D78 1.11236 -0.00001 0.00000 0.00001 0.00001 1.11236 D79 3.13683 0.00001 0.00002 0.00000 0.00002 3.13685 D80 1.09010 0.00001 0.00002 0.00002 0.00004 1.09014 D81 -1.04565 0.00000 0.00002 0.00001 0.00003 -1.04563 D82 0.48623 0.00000 0.00001 0.00003 0.00004 0.48627 D83 -1.63979 0.00000 0.00000 0.00002 0.00002 -1.63977 D84 2.68798 0.00001 -0.00001 0.00005 0.00005 2.68803 D85 1.53554 0.00000 -0.00001 0.00006 0.00005 1.53559 D86 -2.68454 0.00000 0.00000 0.00005 0.00005 -2.68449 D87 -0.66520 0.00000 0.00001 0.00004 0.00004 -0.66515 D88 0.38666 0.00000 0.00000 -0.00002 -0.00002 0.38664 D89 2.43342 0.00000 0.00000 -0.00002 -0.00002 2.43340 D90 -1.81866 0.00000 0.00000 -0.00003 -0.00003 -1.81869 D91 2.44291 0.00000 0.00000 -0.00003 -0.00003 2.44288 D92 -1.79351 0.00000 0.00000 -0.00004 -0.00003 -1.79355 D93 0.23758 0.00000 0.00000 -0.00004 -0.00004 0.23754 D94 -1.75090 0.00000 0.00000 -0.00004 -0.00004 -1.75094 D95 0.29587 0.00000 0.00000 -0.00004 -0.00004 0.29582 D96 2.32696 0.00000 0.00000 -0.00005 -0.00005 2.32691 D97 1.47473 0.00000 0.00000 0.00007 0.00007 1.47480 D98 -2.67009 0.00000 0.00000 0.00007 0.00008 -2.67001 D99 -0.62764 0.00000 0.00000 0.00006 0.00006 -0.62758 D100 -1.46839 0.00000 -0.00001 0.00001 0.00000 -1.46839 D101 0.58877 0.00000 0.00000 0.00001 0.00001 0.58878 D102 2.70517 0.00000 0.00000 -0.00001 -0.00001 2.70516 D103 2.80715 0.00000 -0.00001 0.00001 0.00000 2.80716 D104 -1.41887 0.00000 0.00000 0.00002 0.00001 -1.41886 D105 0.69753 0.00000 0.00000 0.00000 -0.00001 0.69752 D106 0.75099 0.00000 -0.00001 0.00001 0.00000 0.75099 D107 2.80814 0.00000 0.00000 0.00002 0.00001 2.80816 D108 -1.35864 0.00000 0.00000 0.00000 -0.00001 -1.35865 D109 1.64276 0.00000 -0.00003 0.00006 0.00004 1.64280 D110 -0.56310 0.00000 -0.00003 0.00006 0.00003 -0.56307 D111 -2.63345 0.00000 -0.00003 0.00005 0.00003 -2.63342 D112 2.39808 -0.00001 0.00001 -0.00009 -0.00008 2.39801 D113 -1.80285 -0.00001 0.00001 -0.00008 -0.00007 -1.80292 D114 0.32993 -0.00001 0.00001 -0.00009 -0.00008 0.32985 D115 0.00858 0.00001 0.00013 -0.00001 0.00012 0.00871 D116 -3.08669 -0.00001 -0.00003 -0.00013 -0.00016 -3.08685 D117 0.70263 0.00000 -0.00006 0.00006 0.00000 0.70263 D118 2.76157 0.00000 -0.00006 0.00006 0.00000 2.76157 D119 -1.45083 0.00000 -0.00005 0.00004 -0.00001 -1.45084 D120 -2.92717 0.00000 0.00001 0.00000 0.00001 -2.92716 D121 1.26451 0.00000 0.00001 -0.00001 0.00000 1.26451 D122 -0.85754 0.00000 0.00001 0.00000 0.00001 -0.85754 D123 1.27253 0.00000 0.00001 -0.00002 -0.00001 1.27252 D124 -0.81897 0.00000 0.00001 -0.00003 -0.00001 -0.81898 D125 -2.94103 0.00000 0.00001 -0.00002 -0.00001 -2.94104 D126 -0.93499 0.00000 0.00000 0.00003 0.00003 -0.93496 D127 -3.02649 0.00000 0.00001 0.00002 0.00003 -3.02646 D128 1.13464 0.00000 0.00000 0.00003 0.00003 1.13467 D129 1.23601 0.00000 -0.00001 0.00005 0.00004 1.23605 D130 -0.82607 0.00000 0.00000 -0.00001 -0.00001 -0.82608 D131 -2.86492 0.00000 -0.00001 0.00001 0.00001 -2.86491 D132 1.82039 0.00000 0.00002 -0.00010 -0.00008 1.82030 D133 -1.34242 0.00000 0.00008 -0.00007 0.00001 -1.34241 D134 -2.43553 0.00000 0.00000 -0.00003 -0.00003 -2.43555 D135 0.68485 0.00001 0.00006 0.00001 0.00007 0.68492 D136 -0.34432 0.00000 0.00001 -0.00005 -0.00004 -0.34436 D137 2.77606 0.00000 0.00007 -0.00002 0.00005 2.77611 D138 1.48893 0.00000 0.00000 0.00000 0.00001 1.48893 D139 -0.58384 0.00000 0.00000 0.00000 0.00000 -0.58384 D140 -2.71524 0.00000 -0.00001 0.00003 0.00002 -2.71522 D141 -0.55736 0.00000 0.00000 0.00003 0.00003 -0.55733 D142 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D143 1.52166 0.00000 -0.00001 0.00005 0.00004 1.52170 D144 -2.69849 0.00000 -0.00001 0.00005 0.00004 -2.69845 D145 1.51193 0.00000 -0.00001 0.00004 0.00004 1.51197 D146 -0.61947 0.00000 -0.00002 0.00007 0.00005 -0.61942 D147 -0.49009 0.00000 0.00001 -0.00006 -0.00005 -0.49014 D148 -2.59590 0.00000 0.00001 -0.00006 -0.00005 -2.59594 D149 1.59503 0.00000 0.00001 -0.00007 -0.00006 1.59497 D150 3.06088 0.00000 0.00000 -0.00005 -0.00005 3.06083 D151 -1.12980 0.00000 -0.00001 -0.00001 -0.00002 -1.12982 D152 0.89700 0.00000 -0.00001 -0.00002 -0.00003 0.89698 D153 0.88179 0.00000 0.00001 -0.00001 -0.00001 0.88179 D154 2.96816 0.00000 -0.00001 0.00000 0.00000 2.96816 D155 -1.28730 0.00000 0.00001 0.00000 0.00001 -1.28729 D156 2.95300 0.00000 0.00001 -0.00001 -0.00001 2.95299 D157 -1.24382 0.00000 0.00000 0.00000 0.00000 -1.24382 D158 0.78391 0.00000 0.00001 0.00000 0.00001 0.78392 D159 -1.25063 0.00000 0.00002 -0.00006 -0.00004 -1.25066 D160 0.83574 0.00000 0.00001 -0.00005 -0.00003 0.83571 D161 2.86347 0.00000 0.00003 -0.00005 -0.00002 2.86345 D162 0.65321 0.00000 0.00000 0.00004 0.00004 0.65325 D163 2.78451 0.00000 -0.00002 0.00009 0.00007 2.78458 D164 -1.44972 0.00000 -0.00001 0.00006 0.00005 -1.44967 D165 -2.24598 0.00000 -0.00001 0.00002 0.00001 -2.24597 D166 -0.19384 0.00000 -0.00001 0.00002 0.00001 -0.19383 D167 1.91552 0.00000 -0.00001 0.00002 0.00001 1.91553 D168 1.97432 0.00000 0.00000 0.00002 0.00001 1.97434 D169 -2.25672 0.00000 -0.00001 0.00002 0.00001 -2.25671 D170 -0.14736 0.00000 0.00000 0.00002 0.00002 -0.14734 D171 -0.08907 0.00000 0.00000 -0.00001 -0.00001 -0.08908 D172 1.96306 0.00000 0.00000 0.00000 -0.00001 1.96306 D173 -2.21076 0.00000 0.00000 0.00000 0.00000 -2.21076 D174 1.87986 0.00000 -0.00003 0.00008 0.00004 1.87990 D175 -0.30639 0.00000 -0.00004 0.00011 0.00006 -0.30633 D176 -2.38506 0.00000 -0.00003 0.00007 0.00004 -2.38502 D177 -0.23436 0.00001 0.00003 0.00007 0.00010 -0.23426 D178 2.92884 0.00000 -0.00003 0.00004 0.00000 2.92884 D179 -2.77163 0.00000 -0.00001 0.00007 0.00006 -2.77157 D180 -0.69741 0.00000 -0.00001 0.00008 0.00007 -0.69734 D181 1.44516 0.00000 -0.00002 0.00009 0.00008 1.44523 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.737422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.343 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3722 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5275 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4554 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3881 -DE/DX = 0.0 ! ! R8 R(3,4) 1.544 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4293 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0832 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4347 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9716 -DE/DX = 0.0 ! ! R17 R(14,15) 0.972 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3463 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2103 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4408 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0912 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0918 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5324 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1024 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4309 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5422 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5381 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0957 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4173 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4307 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5546 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4212 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5438 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0949 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4121 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0929 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4389 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9786 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9745 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3362 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2139 -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) 1.0912 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0906 -DE/DX = 0.0 ! ! R48 R(46,50) 1.538 -DE/DX = 0.0 ! ! R49 R(46,51) 1.093 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4307 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5347 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5447 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0958 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4178 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4118 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5342 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4188 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5719 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0935 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4295 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0869 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9704 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9736 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9763 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3389 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2128 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4396 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0916 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0892 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0914 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.9786 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.9493 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.9941 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.6335 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.457 -DE/DX = 0.0 ! ! A6 A(3,2,11) 111.0573 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.3208 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.056 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.2016 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5506 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.8615 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.7105 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2939 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0133 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.3464 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4327 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.6213 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.7254 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.447 -DE/DX = 0.0 ! ! A20 A(5,4,14) 107.5802 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.0172 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.7309 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3433 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.9249 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.7694 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.2124 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.7269 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8497 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.6114 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.5229 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.8591 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2709 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.3249 -DE/DX = 0.0 ! ! A34 A(17,19,21) 110.7905 -DE/DX = 0.0 ! ! A35 A(17,19,22) 104.9251 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2364 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1737 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.2607 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.8229 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.2611 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.9135 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5833 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.8263 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.3996 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.3621 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.9638 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.0633 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0389 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.4852 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.4527 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.4507 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.942 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.3752 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.0403 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.7455 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.2247 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.4925 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.876 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.9102 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.5414 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.4346 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.1888 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.336 -DE/DX = 0.0 ! ! A64 A(11,27,26) 108.4782 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.0796 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.179 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.0273 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.688 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.0126 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.7438 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.3851 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.6185 -DE/DX = 0.0 ! ! A73 A(23,39,40) 119.9066 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.0401 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.9989 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.3581 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.5396 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.78 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.3519 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.1556 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.6208 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2367 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.839 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.3631 -DE/DX = 0.0 ! ! A85 A(50,46,63) 111.2347 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.8133 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.5941 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.7512 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.5583 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5936 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8119 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.6102 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.8443 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.5308 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.6212 -DE/DX = 0.0 ! ! A96 A(47,48,52) 108.0016 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.723 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.1513 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.4921 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8165 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.7126 -DE/DX = 0.0 ! ! A102 A(48,49,53) 106.6587 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.747 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9671 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0111 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.5157 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8656 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.5161 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.5781 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.6947 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.449 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.6569 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.769 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.0895 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.2693 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.4798 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.6383 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.2045 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.1463 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.2056 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.5564 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.1799 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.6246 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.157 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.0149 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.1797 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.5357 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.8052 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.1607 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -3.1802 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -14.3617 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 168.8317 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 147.8662 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -33.0679 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -35.2214 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 143.8445 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 54.4682 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -64.4858 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 178.4223 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -64.2161 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 176.8299 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 59.7381 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.8407 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 59.8867 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.2051 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 46.4783 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -73.0173 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.4432 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -148.2328 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -25.2445 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 92.8487 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 49.5001 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 168.348 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -69.5355 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 166.8831 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -74.269 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 47.8474 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -74.8766 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 43.9713 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 166.0878 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -62.7415 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 58.7119 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 179.2724 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.6154 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 160.7307 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -137.3255 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 43.0206 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 101.9539 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -77.6999 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -65.1115 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 174.7605 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 55.0334 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 121.598 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -120.0001 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 1.248 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.2372 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 161.6906 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -33.4922 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 89.5596 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -151.4576 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 173.378 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 55.4221 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -66.2394 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 53.1868 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -64.7691 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 173.5695 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -67.5615 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 174.4825 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.8211 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 32.1993 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -86.9456 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 154.4142 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 175.2198 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -7.4892 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -66.3252 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 110.9657 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 52.7931 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -129.916 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 65.002 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -52.2674 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -174.6368 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -56.6278 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -173.8972 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 63.7334 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 179.7274 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 62.458 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -59.9114 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 27.859 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -93.953 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 154.0099 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 87.9801 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -153.8129 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -38.113 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 22.154 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 139.4249 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -104.2017 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 139.9683 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -102.7608 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 13.6126 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -100.3191 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 16.9519 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 133.3252 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 84.4956 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -152.9848 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -35.9612 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -84.1325 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 33.7341 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 154.9949 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 160.838 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -81.2954 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 39.9653 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 43.0283 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 160.8949 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -77.8444 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 94.1234 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -32.2632 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -150.8855 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 137.4001 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -103.2954 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 18.9036 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 0.4917 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -176.8545 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.2578 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 158.2261 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.1262 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -167.7144 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 72.4512 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -49.1337 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 72.9108 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -46.9236 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -168.5085 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -53.5708 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -173.4052 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 65.0099 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.8179 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.3304 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.1476 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.3005 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.9151 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.5454 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 39.239 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.7279 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 159.0566 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.3092 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.4514 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.5717 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.9343 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.6949 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.1848 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.6121 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 86.6273 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.493 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -28.0803 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -148.7338 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 91.3887 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 175.3757 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -64.733 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 51.3945 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 50.523 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 170.063 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -73.7567 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 169.1944 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -71.2655 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 44.9148 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -71.6557 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 47.8844 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 164.0647 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.4264 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.5407 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -83.0628 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -128.6851 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -11.1063 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 109.7512 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 113.1204 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -129.3008 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -8.4433 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -5.1036 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 112.4753 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -126.6672 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 107.708 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -17.555 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -136.6541 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.4279 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.8099 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -158.8026 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -39.9586 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 82.8014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.002 Angstoms. Leave Link 103 at Tue Feb 4 21:09:23 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 -5.274695 -1.046079 0.410363 2 6 0 -3.257993 0.244142 0.489023 3 6 0 -3.414448 0.255342 2.008458 4 6 0 -4.906033 0.503222 2.321115 5 6 0 -5.750477 -0.439841 1.510215 6 1 0 -2.803304 1.072431 2.402652 7 1 0 -5.059478 0.303609 3.392148 8 1 0 -6.772907 -0.640381 1.806380 9 1 0 -3.668510 1.167709 0.070422 10 8 0 -3.998855 -0.878798 -0.066372 11 8 0 -1.932284 0.051258 0.125557 12 8 0 -2.935003 -0.929398 2.615768 13 1 0 -3.473146 -1.668757 2.287547 14 8 0 -5.302675 1.834818 1.985879 15 1 0 -4.819022 2.445146 2.567618 16 6 0 -6.116046 -2.037834 -0.354356 17 8 0 -5.970832 -2.144235 -1.688529 18 8 0 -6.906586 -2.748445 0.224288 19 6 0 -5.365432 -1.120596 -2.501839 20 1 0 -5.577206 -0.122140 -2.107668 21 1 0 -4.288015 -1.274799 -2.580069 22 1 0 -5.834620 -1.226100 -3.482015 23 6 0 -0.292554 1.587902 -0.734792 24 6 0 0.887147 -0.485702 -0.279898 25 6 0 0.498165 -0.851913 -1.722201 26 6 0 -0.969277 -0.445694 -2.035848 27 6 0 -1.464561 0.664529 -1.084253 28 1 0 0.136503 1.960769 -1.679339 29 1 0 0.558086 -1.943575 -1.821829 30 1 0 -0.938173 -0.043523 -3.053713 31 1 0 -2.269187 1.240329 -1.548432 32 1 0 0.284373 -1.075366 0.419777 33 8 0 0.713459 0.891378 0.006979 34 8 0 2.231087 -0.850563 0.047960 35 8 0 1.338693 -0.202200 -2.666240 36 1 0 2.136198 -0.762016 -2.757046 37 8 0 -1.853556 -1.546516 -2.048950 38 1 0 -2.249663 -1.617256 -1.161376 39 6 0 -0.770454 2.790726 0.103790 40 8 0 0.120281 3.660592 0.588922 41 8 0 -1.952511 2.991675 0.293000 42 6 0 1.543178 3.570718 0.377879 43 1 0 1.778849 3.263461 -0.645265 44 1 0 1.913442 4.583997 0.541711 45 1 0 1.990806 2.884508 1.097746 46 6 0 4.242632 0.002741 1.020391 47 6 0 5.942830 -1.341419 0.022905 48 6 0 5.630238 -0.503123 -1.236308 49 6 0 4.120125 -0.401307 -1.487106 50 6 0 3.322067 0.051273 -0.210732 51 1 0 4.949249 0.832987 0.943039 52 1 0 6.087869 -1.004893 -2.100691 53 1 0 3.982795 0.344336 -2.275067 54 1 0 2.938457 1.060453 -0.336222 55 1 0 5.976668 -2.408554 -0.223870 56 8 0 4.953009 -1.239112 1.032865 57 8 0 7.199902 -0.891873 0.482011 58 1 0 7.396024 -1.346420 1.316645 59 8 0 6.108772 0.826936 -1.113828 60 1 0 6.958071 0.768825 -0.641368 61 8 0 3.627924 -1.647995 -1.984010 62 1 0 3.116567 -2.037690 -1.249353 63 6 0 3.459911 0.280092 2.310998 64 8 0 3.114616 -0.670948 3.187916 65 8 0 3.164897 1.433219 2.543567 66 6 0 3.170330 -2.087996 2.940235 67 1 0 2.484576 -2.521349 3.670667 68 1 0 2.840343 -2.324076 1.929477 69 1 0 4.180204 -2.467615 3.104886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787611 0.0491291 0.0469004 Leave Link 202 at Tue Feb 4 21:09:23 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 -- -19.20451 -19.20242 -19.19882 -19.19573 -19.19245 Alpha occ. eigenvalues -- -19.19046 -19.19046 -19.18841 -19.18776 -19.18370 Alpha occ. eigenvalues -- -19.16572 -19.15893 -19.15855 -19.15830 -19.15760 Alpha occ. eigenvalues -- -19.14672 -19.13992 -19.13442 -10.33318 -10.32923 Alpha occ. eigenvalues -- -10.32340 -10.31481 -10.31041 -10.30758 -10.27962 Alpha occ. eigenvalues -- -10.27196 -10.27122 -10.27109 -10.26931 -10.26634 Alpha occ. eigenvalues -- -10.26077 -10.25635 -10.25497 -10.25331 -10.24949 Alpha occ. eigenvalues -- -10.24703 -10.24531 -10.24108 -10.20278 -1.11909 Alpha occ. eigenvalues -- -1.11315 -1.11119 -1.10099 -1.09858 -1.09551 Alpha occ. eigenvalues -- -1.06517 -1.05745 -1.04500 -1.03781 -1.03660 Alpha occ. eigenvalues -- -1.03345 -1.03193 -1.02760 -1.02629 -1.02410 Alpha occ. eigenvalues -- -1.02307 -1.01672 -0.82369 -0.81607 -0.80586 Alpha occ. eigenvalues -- -0.78573 -0.77403 -0.77290 -0.73783 -0.73528 Alpha occ. eigenvalues -- -0.72827 -0.69709 -0.69500 -0.69161 -0.67512 Alpha occ. eigenvalues -- -0.66464 -0.64876 -0.61091 -0.60133 -0.59777 Alpha occ. eigenvalues -- -0.58483 -0.57930 -0.57433 -0.57003 -0.56471 Alpha occ. eigenvalues -- -0.55830 -0.55392 -0.54750 -0.54347 -0.53424 Alpha occ. eigenvalues -- -0.53158 -0.52424 -0.51914 -0.51709 -0.51472 Alpha occ. eigenvalues -- -0.50659 -0.50079 -0.49235 -0.49006 -0.48654 Alpha occ. eigenvalues -- -0.48023 -0.47680 -0.47599 -0.47248 -0.47059 Alpha occ. eigenvalues -- -0.46720 -0.46228 -0.45835 -0.45193 -0.44668 Alpha occ. eigenvalues -- -0.44001 -0.43927 -0.43170 -0.42787 -0.42373 Alpha occ. eigenvalues -- -0.42221 -0.42155 -0.41892 -0.40978 -0.40513 Alpha occ. eigenvalues -- -0.39864 -0.39757 -0.39430 -0.39099 -0.38131 Alpha occ. eigenvalues -- -0.37616 -0.37569 -0.37242 -0.36699 -0.36194 Alpha occ. eigenvalues -- -0.35996 -0.35536 -0.35202 -0.34553 -0.34056 Alpha occ. eigenvalues -- -0.33720 -0.33138 -0.32833 -0.32353 -0.31708 Alpha occ. eigenvalues -- -0.30887 -0.30559 -0.30493 -0.30270 -0.29870 Alpha occ. eigenvalues -- -0.29809 -0.29605 -0.29132 -0.28746 -0.27902 Alpha occ. eigenvalues -- -0.27747 -0.27494 -0.26312 -0.25969 -0.25105 Alpha virt. eigenvalues -- -0.04316 -0.01371 -0.00552 0.03455 0.04310 Alpha virt. eigenvalues -- 0.04427 0.06150 0.06965 0.07385 0.07981 Alpha virt. eigenvalues -- 0.08358 0.08941 0.09717 0.09934 0.10137 Alpha virt. eigenvalues -- 0.10459 0.11371 0.11441 0.11527 0.11888 Alpha virt. eigenvalues -- 0.12010 0.12452 0.12953 0.13279 0.13454 Alpha virt. eigenvalues -- 0.13792 0.14126 0.14528 0.14927 0.15431 Alpha virt. eigenvalues -- 0.15659 0.15756 0.15996 0.16258 0.16458 Alpha virt. eigenvalues -- 0.16922 0.17260 0.17469 0.18131 0.18228 Alpha virt. eigenvalues -- 0.18469 0.18839 0.18984 0.19433 0.19959 Alpha virt. eigenvalues -- 0.20044 0.20163 0.20520 0.20965 0.21757 Alpha virt. eigenvalues -- 0.21878 0.22304 0.23217 0.23753 0.24401 Alpha virt. eigenvalues -- 0.24793 0.25090 0.25678 0.27034 0.27427 Alpha virt. eigenvalues -- 0.28538 0.29059 0.31261 0.31659 0.31678 Alpha virt. eigenvalues -- 0.32609 0.33399 0.34325 0.35298 0.36619 Alpha virt. eigenvalues -- 0.36983 0.38830 0.39472 0.40856 0.41939 Alpha virt. eigenvalues -- 0.45390 0.48028 0.48317 0.48499 0.49317 Alpha virt. eigenvalues -- 0.50007 0.50664 0.50895 0.51234 0.52055 Alpha virt. eigenvalues -- 0.52458 0.53141 0.53362 0.53800 0.54339 Alpha virt. eigenvalues -- 0.54944 0.55642 0.56073 0.56404 0.57363 Alpha virt. eigenvalues -- 0.57527 0.57859 0.57947 0.58323 0.58456 Alpha virt. eigenvalues -- 0.58697 0.59206 0.59730 0.59782 0.60219 Alpha virt. eigenvalues -- 0.60771 0.61842 0.62039 0.62601 0.62775 Alpha virt. eigenvalues -- 0.63726 0.63764 0.64648 0.65353 0.65885 Alpha virt. eigenvalues -- 0.66536 0.66638 0.67553 0.68035 0.68932 Alpha virt. eigenvalues -- 0.69430 0.69496 0.70046 0.70229 0.71721 Alpha virt. eigenvalues -- 0.71996 0.72572 0.73228 0.74004 0.74443 Alpha virt. eigenvalues -- 0.75422 0.75724 0.77040 0.77640 0.78411 Alpha virt. eigenvalues -- 0.78970 0.79432 0.79557 0.80373 0.80873 Alpha virt. eigenvalues -- 0.81154 0.81354 0.82071 0.82424 0.82957 Alpha virt. eigenvalues -- 0.83810 0.84265 0.84457 0.84720 0.84988 Alpha virt. eigenvalues -- 0.85587 0.85946 0.86554 0.86687 0.87059 Alpha virt. eigenvalues -- 0.87402 0.87536 0.88050 0.88700 0.88979 Alpha virt. eigenvalues -- 0.89136 0.89434 0.90009 0.90152 0.90854 Alpha virt. eigenvalues -- 0.91655 0.92047 0.92568 0.93328 0.94047 Alpha virt. eigenvalues -- 0.94753 0.94931 0.95844 0.96023 0.96297 Alpha virt. eigenvalues -- 0.96468 0.97177 0.97909 0.98724 0.99733 Alpha virt. eigenvalues -- 1.00159 1.01228 1.01810 1.02697 1.02954 Alpha virt. eigenvalues -- 1.03166 1.03915 1.05097 1.05131 1.06489 Alpha virt. eigenvalues -- 1.06893 1.07163 1.07549 1.07972 1.08318 Alpha virt. eigenvalues -- 1.08830 1.09407 1.09879 1.10905 1.11396 Alpha virt. eigenvalues -- 1.11887 1.12310 1.13246 1.13776 1.14028 Alpha virt. eigenvalues -- 1.15214 1.15394 1.16815 1.17149 1.17587 Alpha virt. eigenvalues -- 1.18262 1.18658 1.19841 1.20859 1.21455 Alpha virt. eigenvalues -- 1.23089 1.24380 1.24751 1.26018 1.26345 Alpha virt. eigenvalues -- 1.26842 1.27132 1.28374 1.29590 1.29873 Alpha virt. eigenvalues -- 1.31655 1.32806 1.33356 1.33798 1.34010 Alpha virt. eigenvalues -- 1.34891 1.35385 1.36208 1.36819 1.37694 Alpha virt. eigenvalues -- 1.38209 1.39423 1.40155 1.40861 1.41355 Alpha virt. eigenvalues -- 1.42566 1.44299 1.44426 1.44956 1.45894 Alpha virt. eigenvalues -- 1.46268 1.46352 1.47210 1.48228 1.49786 Alpha virt. eigenvalues -- 1.50647 1.51727 1.52061 1.52438 1.53196 Alpha virt. eigenvalues -- 1.53292 1.54484 1.55883 1.56400 1.56852 Alpha virt. eigenvalues -- 1.58091 1.58994 1.60953 1.61061 1.61657 Alpha virt. eigenvalues -- 1.62505 1.62668 1.63639 1.64175 1.64631 Alpha virt. eigenvalues -- 1.65757 1.65923 1.66721 1.67250 1.68160 Alpha virt. eigenvalues -- 1.68259 1.69746 1.70416 1.70433 1.72023 Alpha virt. eigenvalues -- 1.72697 1.73248 1.73785 1.73946 1.74816 Alpha virt. eigenvalues -- 1.75211 1.75657 1.75897 1.76484 1.77049 Alpha virt. eigenvalues -- 1.77320 1.77727 1.78703 1.79156 1.79636 Alpha virt. eigenvalues -- 1.80181 1.80499 1.81144 1.82238 1.82762 Alpha virt. eigenvalues -- 1.83000 1.84000 1.84847 1.85230 1.85804 Alpha virt. eigenvalues -- 1.86175 1.86920 1.87922 1.88379 1.88505 Alpha virt. eigenvalues -- 1.88715 1.90013 1.90546 1.90859 1.91909 Alpha virt. eigenvalues -- 1.91996 1.92745 1.93113 1.93979 1.94271 Alpha virt. eigenvalues -- 1.94913 1.95668 1.95782 1.96685 1.97621 Alpha virt. eigenvalues -- 1.98415 1.98742 1.99551 1.99932 2.00249 Alpha virt. eigenvalues -- 2.00808 2.01371 2.02124 2.03165 2.03671 Alpha virt. eigenvalues -- 2.04597 2.04872 2.05448 2.06541 2.07204 Alpha virt. eigenvalues -- 2.07930 2.08301 2.09332 2.09823 2.10580 Alpha virt. eigenvalues -- 2.11137 2.11844 2.12707 2.12989 2.13392 Alpha virt. eigenvalues -- 2.13888 2.14337 2.15933 2.16866 2.17911 Alpha virt. eigenvalues -- 2.18277 2.18655 2.19432 2.19889 2.21010 Alpha virt. eigenvalues -- 2.21245 2.21710 2.22883 2.23828 2.24408 Alpha virt. eigenvalues -- 2.25224 2.26280 2.26714 2.27171 2.27810 Alpha virt. eigenvalues -- 2.28415 2.29157 2.29953 2.30644 2.31327 Alpha virt. eigenvalues -- 2.31728 2.33194 2.34948 2.36738 2.37617 Alpha virt. eigenvalues -- 2.38066 2.38275 2.38522 2.39411 2.40887 Alpha virt. eigenvalues -- 2.43467 2.44971 2.45184 2.46050 2.46510 Alpha virt. eigenvalues -- 2.47111 2.48157 2.50473 2.50808 2.52280 Alpha virt. eigenvalues -- 2.52764 2.53149 2.54297 2.54539 2.54836 Alpha virt. eigenvalues -- 2.55511 2.55921 2.56501 2.56780 2.58468 Alpha virt. eigenvalues -- 2.60252 2.60754 2.61944 2.62340 2.63208 Alpha virt. eigenvalues -- 2.64009 2.64316 2.65122 2.65424 2.66733 Alpha virt. eigenvalues -- 2.67137 2.67896 2.68082 2.68719 2.71304 Alpha virt. eigenvalues -- 2.72047 2.73041 2.74376 2.77546 2.77998 Alpha virt. eigenvalues -- 2.78622 2.80336 2.80781 2.82086 2.83174 Alpha virt. eigenvalues -- 2.85132 2.86925 2.88591 2.89011 2.90133 Alpha virt. eigenvalues -- 2.90626 2.91236 2.93634 2.94951 2.95589 Alpha virt. eigenvalues -- 2.97582 2.98152 2.99262 2.99773 3.01193 Alpha virt. eigenvalues -- 3.01659 3.06524 3.08030 3.08513 3.10178 Alpha virt. eigenvalues -- 3.10939 3.12812 3.18302 3.19434 3.20022 Alpha virt. eigenvalues -- 3.25159 3.71421 3.74702 3.82659 3.86739 Alpha virt. eigenvalues -- 3.87995 3.90792 3.93052 3.94078 3.95436 Alpha virt. eigenvalues -- 4.00555 4.02984 4.04754 4.11547 4.15063 Alpha virt. eigenvalues -- 4.18095 4.22984 4.26907 4.27870 4.29617 Alpha virt. eigenvalues -- 4.30269 4.30531 4.33057 4.35761 4.36315 Alpha virt. eigenvalues -- 4.38387 4.39792 4.45488 4.48821 4.51231 Alpha virt. eigenvalues -- 4.54865 4.56317 4.59767 4.60825 4.62608 Alpha virt. eigenvalues -- 4.66023 4.68855 4.73687 4.91736 4.95600 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.283285 2 C 0.379400 3 C 0.043621 4 C 0.066674 5 C -0.186566 6 H 0.167376 7 H 0.149404 8 H 0.180306 9 H 0.184592 10 O -0.561602 11 O -0.519415 12 O -0.618989 13 H 0.403519 14 O -0.613596 15 H 0.399581 16 C 0.558952 17 O -0.437921 18 O -0.438782 19 C -0.237973 20 H 0.156260 21 H 0.193306 22 H 0.172380 23 C 0.035396 24 C 0.393914 25 C 0.026400 26 C 0.143876 27 C 0.034688 28 H 0.176910 29 H 0.147002 30 H 0.167626 31 H 0.170749 32 H 0.165364 33 O -0.519499 34 O -0.558710 35 O -0.666480 36 H 0.440046 37 O -0.642638 38 H 0.423357 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C -0.250653 43 H 0.154312 44 H 0.174965 45 H 0.230527 46 C 0.006923 47 C 0.330438 48 C 0.074028 49 C 0.095416 50 C 0.106953 51 H 0.192776 52 H 0.152398 53 H 0.168595 54 H 0.192811 55 H 0.147453 56 O -0.516373 57 O -0.634152 58 H 0.410192 59 O -0.644645 60 H 0.425249 61 O -0.660281 62 H 0.422993 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C -0.212956 67 H 0.172634 68 H 0.176365 69 H 0.161722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283285 2 C 0.563992 3 C 0.210997 4 C 0.216078 5 C -0.006260 10 O -0.561602 11 O -0.519415 12 O -0.215470 14 O -0.214016 16 C 0.558952 17 O -0.437921 18 O -0.438782 19 C 0.283974 23 C 0.212305 24 C 0.559278 25 C 0.173402 26 C 0.311503 27 C 0.205438 33 O -0.519499 34 O -0.558710 35 O -0.226435 37 O -0.219281 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C 0.309152 46 C 0.199699 47 C 0.477891 48 C 0.226426 49 C 0.264011 50 C 0.299764 56 O -0.516373 57 O -0.223960 59 O -0.219397 61 O -0.237288 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C 0.297766 Electronic spatial extent (au): = 23163.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2242 Y= -0.5573 Z= -0.6371 Tot= 7.2737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -228.0700 YY= -230.5966 ZZ= -226.7167 XY= -31.2318 XZ= 4.3658 YZ= -12.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3911 YY= -2.1355 ZZ= 1.7444 XY= -31.2318 XZ= 4.3658 YZ= -12.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 503.6058 YYY= 53.8854 ZZZ= -79.1105 XYY= 142.0774 XXY= 79.5177 XXZ= 41.6042 XZZ= -48.4383 YZZ= 17.0515 YYZ= -5.6498 XYZ= -29.1985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22187.6836 YYYY= -3480.9485 ZZZZ= -3720.8614 XXXY= -1775.6418 XXXZ= 529.8363 YYYX= -454.4636 YYYZ= -322.4345 ZZZX= -4.8501 ZZZY= -283.1658 XXYY= -4619.1296 XXZZ= -3880.4180 YYZZ= -1147.6945 XXYZ= -229.3131 YYXZ= 1.5967 ZZXY= -272.4954 N-N= 5.221643886664D+03 E-N=-1.553060522639D+04 KE= 2.153514071067D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 21:09:24 2014, MaxMem= 1048576000 cpu: 2.8 (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_input0496.dat, no prev ious checkpoint file, 04/02/2014\\0,1\C,-5.2746947769,-1.0460790652,0. 4103631413\C,-3.2579931232,0.2441418152,0.4890230675\C,-3.4144482745,0 .2553415745,2.0084576189\C,-4.9060326144,0.5032221617,2.3211149599\C,- 5.7504772285,-0.4398405654,1.5102149168\H,-2.8033037054,1.0724307444,2 .4026522134\H,-5.0594782039,0.3036092046,3.3921478194\H,-6.7729066627, -0.6403808915,1.8063800519\H,-3.6685095212,1.1677086604,0.0704219761\O ,-3.9988547336,-0.8787976289,-0.0663719836\O,-1.9322841257,0.051257583 2,0.125556527\O,-2.9350030828,-0.9293983528,2.6157682708\H,-3.47314564 23,-1.6687572612,2.2875474902\O,-5.3026745551,1.8348184642,1.985878857 1\H,-4.8190215978,2.4451459791,2.5676179077\C,-6.1160456922,-2.0378338 326,-0.3543555062\O,-5.9708323941,-2.1442345777,-1.6885290838\O,-6.906 5859908,-2.7484452404,0.2242878735\C,-5.3654319768,-1.1205956277,-2.50 18392518\H,-5.5772064778,-0.1221404593,-2.107668348\H,-4.2880145751,-1 .2747992592,-2.5800694517\H,-5.8346198477,-1.2260995923,-3.4820153497\ C,-0.2925537868,1.5879015279,-0.7347920517\C,0.8871471373,-0.485701831 7,-0.2798983272\C,0.4981654506,-0.8519133536,-1.7222010583\C,-0.969277 2096,-0.4456938896,-2.0358484118\C,-1.4645605699,0.6645292482,-1.08425 32801\H,0.1365029672,1.9607688934,-1.6793389509\H,0.5580856093,-1.9435 74644,-1.8218286551\H,-0.9381726729,-0.0435231545,-3.0537128128\H,-2.2 691866428,1.2403291366,-1.5484319276\H,0.2843728023,-1.0753662839,0.41 97771952\O,0.7134585456,0.8913778215,0.0069791292\O,2.2310865592,-0.85 05628004,0.0479596586\O,1.338692607,-0.2021997768,-2.6662396601\H,2.13 61980307,-0.7620162947,-2.7570462142\O,-1.8535555946,-1.546516413,-2.0 489496764\H,-2.249662689,-1.6172558946,-1.1613760255\C,-0.7704539868,2 .790725694,0.1037904797\O,0.1202811524,3.6605915841,0.5889222473\O,-1. 9525108277,2.9916753329,0.2929997884\C,1.5431782846,3.5707175556,0.377 8788126\H,1.778849198,3.2634608293,-0.6452647073\H,1.9134420767,4.5839 965638,0.5417114262\H,1.9908059535,2.8845078435,1.0977464023\C,4.24263 21388,0.002741244,1.0203914216\C,5.9428302028,-1.3414191823,0.02290489 16\C,5.6302379664,-0.5031231314,-1.2363079157\C,4.1201249117,-0.401307 2701,-1.4871055301\C,3.3220666427,0.0512726592,-0.2107321712\H,4.94924 86556,0.8329867483,0.9430389115\H,6.0878687561,-1.004892779,-2.1006913 287\H,3.9827947738,0.3443364299,-2.2750672049\H,2.9384570535,1.0604529 324,-0.3362221119\H,5.9766678868,-2.4085538346,-0.2238703833\O,4.95300 88746,-1.2391121336,1.0328649111\O,7.1999023008,-0.8918731523,0.482010 8468\H,7.3960243677,-1.3464199864,1.3166451319\O,6.1087724557,0.826936 1553,-1.1138279637\H,6.9580706003,0.768824696,-0.641367719\O,3.6279242 594,-1.6479948962,-1.9840097455\H,3.1165671377,-2.0376899515,-1.249353 3335\C,3.4599112321,0.280091578,2.3109984204\O,3.1146161686,-0.6709480 452,3.1879160572\O,3.164896654,1.4332186388,2.5435673126\C,3.170329759 8,-2.0879957272,2.9402348893\H,2.4845763688,-2.5213491273,3.6706666956 \H,2.8403432523,-2.3240761474,1.9294770413\H,4.1802039881,-2.467615244 4,3.1048857792\\Version=ES64L-G09RevD.01\HF=-2172.1662449\RMSD=4.833e- 09\RMSF=7.515e-06\Dipole=2.8422303,-0.2192652,-0.2506651\Quadrupole=0. 2907708,-1.58767,1.2968992,-23.2200485,3.2458632,-9.3481096\PG=C01 [X( C21H30O18)]\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Leave Link 9999 at Tue Feb 4 21:09:24 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 2 hours 10 minutes 27.3 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 21:09:24 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 21:09:24 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_Geom5-160220/Gau-125092.chk" ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0496.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2746947769,-1.0460790652,0.4103631413 C,0,-3.2579931232,0.2441418152,0.4890230675 C,0,-3.4144482745,0.2553415745,2.0084576189 C,0,-4.9060326144,0.5032221617,2.3211149599 C,0,-5.7504772285,-0.4398405654,1.5102149168 H,0,-2.8033037054,1.0724307444,2.4026522134 H,0,-5.0594782039,0.3036092046,3.3921478194 H,0,-6.7729066627,-0.6403808915,1.8063800519 H,0,-3.6685095212,1.1677086604,0.0704219761 O,0,-3.9988547336,-0.8787976289,-0.0663719836 O,0,-1.9322841257,0.0512575832,0.125556527 O,0,-2.9350030828,-0.9293983528,2.6157682708 H,0,-3.4731456423,-1.6687572612,2.2875474902 O,0,-5.3026745551,1.8348184642,1.9858788571 H,0,-4.8190215978,2.4451459791,2.5676179077 C,0,-6.1160456922,-2.0378338326,-0.3543555062 O,0,-5.9708323941,-2.1442345777,-1.6885290838 O,0,-6.9065859908,-2.7484452404,0.2242878735 C,0,-5.3654319768,-1.1205956277,-2.5018392518 H,0,-5.5772064778,-0.1221404593,-2.107668348 H,0,-4.2880145751,-1.2747992592,-2.5800694517 H,0,-5.8346198477,-1.2260995923,-3.4820153497 C,0,-0.2925537868,1.5879015279,-0.7347920517 C,0,0.8871471373,-0.4857018317,-0.2798983272 C,0,0.4981654506,-0.8519133536,-1.7222010583 C,0,-0.9692772096,-0.4456938896,-2.0358484118 C,0,-1.4645605699,0.6645292482,-1.0842532801 H,0,0.1365029672,1.9607688934,-1.6793389509 H,0,0.5580856093,-1.943574644,-1.8218286551 H,0,-0.9381726729,-0.0435231545,-3.0537128128 H,0,-2.2691866428,1.2403291366,-1.5484319276 H,0,0.2843728023,-1.0753662839,0.4197771952 O,0,0.7134585456,0.8913778215,0.0069791292 O,0,2.2310865592,-0.8505628004,0.0479596586 O,0,1.338692607,-0.2021997768,-2.6662396601 H,0,2.1361980307,-0.7620162947,-2.7570462142 O,0,-1.8535555946,-1.546516413,-2.0489496764 H,0,-2.249662689,-1.6172558946,-1.1613760255 C,0,-0.7704539868,2.790725694,0.1037904797 O,0,0.1202811524,3.6605915841,0.5889222473 O,0,-1.9525108277,2.9916753329,0.2929997884 C,0,1.5431782846,3.5707175556,0.3778788126 H,0,1.778849198,3.2634608293,-0.6452647073 H,0,1.9134420767,4.5839965638,0.5417114262 H,0,1.9908059535,2.8845078435,1.0977464023 C,0,4.2426321388,0.002741244,1.0203914216 C,0,5.9428302028,-1.3414191823,0.0229048916 C,0,5.6302379664,-0.5031231314,-1.2363079157 C,0,4.1201249117,-0.4013072701,-1.4871055301 C,0,3.3220666427,0.0512726592,-0.2107321712 H,0,4.9492486556,0.8329867483,0.9430389115 H,0,6.0878687561,-1.004892779,-2.1006913287 H,0,3.9827947738,0.3443364299,-2.2750672049 H,0,2.9384570535,1.0604529324,-0.3362221119 H,0,5.9766678868,-2.4085538346,-0.2238703833 O,0,4.9530088746,-1.2391121336,1.0328649111 O,0,7.1999023008,-0.8918731523,0.4820108468 H,0,7.3960243677,-1.3464199864,1.3166451319 O,0,6.1087724557,0.8269361553,-1.1138279637 H,0,6.9580706003,0.768824696,-0.641367719 O,0,3.6279242594,-1.6479948962,-1.9840097455 H,0,3.1165671377,-2.0376899515,-1.2493533335 C,0,3.4599112321,0.280091578,2.3109984204 O,0,3.1146161686,-0.6709480452,3.1879160572 O,0,3.164896654,1.4332186388,2.5435673126 C,0,3.1703297598,-2.0879957272,2.9402348893 H,0,2.4845763688,-2.5213491273,3.6706666956 H,0,2.8403432523,-2.3240761474,1.9294770413 H,0,4.1802039881,-2.4676152444,3.1048857792 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 21:09:24 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.343 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3722 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5275 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4554 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3881 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.544 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.415 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5033 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4293 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4347 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9716 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.972 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3463 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2103 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4408 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0918 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5324 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4309 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5422 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5381 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0957 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4173 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4307 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5546 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0978 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4212 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5438 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0949 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4121 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0929 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4389 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9786 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9745 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3362 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2139 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) 1.0912 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0906 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.538 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.093 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4307 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5347 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5447 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0958 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4178 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4118 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5342 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0993 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4188 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5719 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0935 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4295 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0869 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9704 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9736 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.9763 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3389 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2128 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.4396 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0916 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0892 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.9786 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.9493 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.9941 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 109.6335 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.457 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 111.0573 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.3208 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.056 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.2016 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.5506 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.8615 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.7105 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 110.2939 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.0133 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.3464 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.4327 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.6213 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.7254 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.447 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 107.5802 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.0172 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.7309 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.3433 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.9249 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.7694 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.2124 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.7269 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.8497 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 119.6114 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.5229 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.8591 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.2709 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.3249 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 110.7905 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 104.9251 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.2364 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.1737 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.2607 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.8229 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.2611 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.9135 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.5833 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 108.8263 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 108.3996 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.3621 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.9638 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.0633 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.0389 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.4852 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.4527 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.4507 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.942 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.3752 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.0403 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 107.7455 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.2247 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.4925 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 104.876 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.9102 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.5414 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.4346 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.1888 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.336 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 108.4782 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.0796 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.179 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.0273 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.688 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 117.0126 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 120.7438 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.3851 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.6185 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 119.9066 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.0401 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 118.9989 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 124.3581 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 111.5396 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 104.78 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.3519 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.1556 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.6208 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.2367 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.839 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.3631 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 111.2347 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.8133 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 104.5941 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 113.7512 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.5583 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.5936 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 105.8119 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.6102 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.8443 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 111.5308 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 111.6212 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 108.0016 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 111.723 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.1513 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 106.4921 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.8165 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 112.7126 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 106.6587 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 109.747 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.9671 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 111.0111 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 107.5157 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 106.8656 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.5161 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.5781 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.6947 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.449 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.6569 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 113.769 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 108.0895 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 106.2693 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.4798 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.6383 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 117.2045 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.1463 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 125.2056 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 104.5564 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 111.1799 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 110.6246 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 110.157 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 110.0149 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.1797 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.5357 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -179.8052 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.1607 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -3.1802 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -14.3617 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 168.8317 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 147.8662 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -33.0679 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -35.2214 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 143.8445 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 54.4682 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -64.4858 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 178.4223 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -64.2161 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 176.8299 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 59.7381 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.8407 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 59.8867 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -57.2051 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 46.4783 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -73.0173 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 166.4432 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -148.2328 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -25.2445 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 92.8487 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 49.5001 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 168.348 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -69.5355 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 166.8831 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -74.269 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 47.8474 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -74.8766 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 43.9713 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 166.0878 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -62.7415 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 58.7119 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 179.2724 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -19.6154 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 160.7307 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -137.3255 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 43.0206 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 101.9539 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -77.6999 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -65.1115 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 174.7605 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 55.0334 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 121.598 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -120.0001 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 1.248 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.2372 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 161.6906 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -33.4922 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 89.5596 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -151.4576 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 173.378 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 55.4221 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -66.2394 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 53.1868 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -64.7691 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 173.5695 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -67.5615 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 174.4825 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 52.8211 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 32.1993 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -86.9456 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 154.4142 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 175.2198 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -7.4892 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -66.3252 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 110.9657 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 52.7931 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -129.916 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 65.002 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -52.2674 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -174.6368 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -56.6278 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -173.8972 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 63.7334 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 179.7274 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 62.458 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -59.9114 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 27.859 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -93.953 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 154.0099 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 87.9801 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -153.8129 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -38.113 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 22.154 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 139.4249 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -104.2017 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 139.9683 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -102.7608 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 13.6126 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -100.3191 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 16.9519 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 133.3252 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 84.4956 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -152.9848 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -35.9612 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -84.1325 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 33.7341 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 154.9949 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 160.838 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -81.2954 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 39.9653 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 43.0283 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 160.8949 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -77.8444 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 94.1234 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -32.2632 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -150.8855 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 137.4001 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -103.2954 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 18.9036 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 0.4917 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) -176.8545 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 40.2578 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 158.2261 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -83.1262 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -167.7144 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 72.4512 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -49.1337 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 72.9108 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -46.9236 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -168.5085 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -53.5708 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) -173.4052 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 65.0099 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 70.8179 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -47.3304 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) -164.1476 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 104.3005 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -76.9151 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -139.5454 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 39.239 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -19.7279 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 159.0566 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 85.3092 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -33.4514 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -155.5717 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -31.9343 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -150.6949 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 87.1848 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -154.6121 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 86.6273 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -35.493 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -28.0803 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -148.7338 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 91.3887 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 175.3757 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) -64.733 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) 51.3945 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 50.523 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 170.063 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -73.7567 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 169.1944 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -71.2655 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 44.9148 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -71.6557 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 47.8844 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 164.0647 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 37.4264 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) 159.5407 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) -83.0628 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -128.6851 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -11.1063 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 109.7512 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 113.1204 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -129.3008 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -8.4433 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) -5.1036 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 112.4753 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -126.6672 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 107.708 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -17.555 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -136.6541 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -13.4279 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 167.8099 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) -158.8026 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -39.9586 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) 82.8014 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 21:09:24 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 -5.274695 -1.046079 0.410363 2 6 0 -3.257993 0.244142 0.489023 3 6 0 -3.414448 0.255342 2.008458 4 6 0 -4.906033 0.503222 2.321115 5 6 0 -5.750477 -0.439841 1.510215 6 1 0 -2.803304 1.072431 2.402652 7 1 0 -5.059478 0.303609 3.392148 8 1 0 -6.772907 -0.640381 1.806380 9 1 0 -3.668510 1.167709 0.070422 10 8 0 -3.998855 -0.878798 -0.066372 11 8 0 -1.932284 0.051258 0.125557 12 8 0 -2.935003 -0.929398 2.615768 13 1 0 -3.473146 -1.668757 2.287547 14 8 0 -5.302675 1.834818 1.985879 15 1 0 -4.819022 2.445146 2.567618 16 6 0 -6.116046 -2.037834 -0.354356 17 8 0 -5.970832 -2.144235 -1.688529 18 8 0 -6.906586 -2.748445 0.224288 19 6 0 -5.365432 -1.120596 -2.501839 20 1 0 -5.577206 -0.122140 -2.107668 21 1 0 -4.288015 -1.274799 -2.580069 22 1 0 -5.834620 -1.226100 -3.482015 23 6 0 -0.292554 1.587902 -0.734792 24 6 0 0.887147 -0.485702 -0.279898 25 6 0 0.498165 -0.851913 -1.722201 26 6 0 -0.969277 -0.445694 -2.035848 27 6 0 -1.464561 0.664529 -1.084253 28 1 0 0.136503 1.960769 -1.679339 29 1 0 0.558086 -1.943575 -1.821829 30 1 0 -0.938173 -0.043523 -3.053713 31 1 0 -2.269187 1.240329 -1.548432 32 1 0 0.284373 -1.075366 0.419777 33 8 0 0.713459 0.891378 0.006979 34 8 0 2.231087 -0.850563 0.047960 35 8 0 1.338693 -0.202200 -2.666240 36 1 0 2.136198 -0.762016 -2.757046 37 8 0 -1.853556 -1.546516 -2.048950 38 1 0 -2.249663 -1.617256 -1.161376 39 6 0 -0.770454 2.790726 0.103790 40 8 0 0.120281 3.660592 0.588922 41 8 0 -1.952511 2.991675 0.293000 42 6 0 1.543178 3.570718 0.377879 43 1 0 1.778849 3.263461 -0.645265 44 1 0 1.913442 4.583997 0.541711 45 1 0 1.990806 2.884508 1.097746 46 6 0 4.242632 0.002741 1.020391 47 6 0 5.942830 -1.341419 0.022905 48 6 0 5.630238 -0.503123 -1.236308 49 6 0 4.120125 -0.401307 -1.487106 50 6 0 3.322067 0.051273 -0.210732 51 1 0 4.949249 0.832987 0.943039 52 1 0 6.087869 -1.004893 -2.100691 53 1 0 3.982795 0.344336 -2.275067 54 1 0 2.938457 1.060453 -0.336222 55 1 0 5.976668 -2.408554 -0.223870 56 8 0 4.953009 -1.239112 1.032865 57 8 0 7.199902 -0.891873 0.482011 58 1 0 7.396024 -1.346420 1.316645 59 8 0 6.108772 0.826936 -1.113828 60 1 0 6.958071 0.768825 -0.641368 61 8 0 3.627924 -1.647995 -1.984010 62 1 0 3.116567 -2.037690 -1.249353 63 6 0 3.459911 0.280092 2.310998 64 8 0 3.114616 -0.670948 3.187916 65 8 0 3.164897 1.433219 2.543567 66 6 0 3.170330 -2.087996 2.940235 67 1 0 2.484576 -2.521349 3.670667 68 1 0 2.840343 -2.324076 1.929477 69 1 0 4.180204 -2.467615 3.104886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787611 0.0491291 0.0469004 Leave Link 202 at Tue Feb 4 21:09:24 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 5221.6438866635 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 21:09:24 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= 1.00D-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= 622 627 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 21:09:26 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 21:09:26 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_Geom5-160220/Gau-125092.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 21:09:27 2014, MaxMem= 1048576000 cpu: 9.9 (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= -2172.16624493768 DIIS: error= 3.49D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16624493768 IErMin= 1 ErrMin= 3.49D-08 ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.61D-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=5.12D-09 MaxDP=5.94D-07 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -2172.16624494 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0087 KE= 2.153514068513D+03 PE=-1.553060522384D+04 EE= 5.983281023725D+03 Leave Link 502 at Tue Feb 4 21:09:45 2014, MaxMem= 1048576000 cpu: 139.3 (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 21:09:45 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 21:09:46 2014, MaxMem= 1048576000 cpu: 12.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 4 21:09:46 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 21:19:42 2014, MaxMem= 1048576000 cpu: 4751.3 (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= 1.83D+02 3.87D+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= 3.91D+01 1.18D+00. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.51D-01 4.85D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.42D-03 3.22D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 2.52D-06 8.48D-05. 178 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.49D-09 2.78D-06. 13 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.07D-12 8.08D-08. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 1.82D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 1232 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.89 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 22:08:42 2014, MaxMem= 1048576000 cpu: 23458.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20451 -19.20242 -19.19882 -19.19573 -19.19245 Alpha occ. eigenvalues -- -19.19046 -19.19046 -19.18841 -19.18776 -19.18370 Alpha occ. eigenvalues -- -19.16572 -19.15893 -19.15855 -19.15830 -19.15760 Alpha occ. eigenvalues -- -19.14672 -19.13992 -19.13441 -10.33318 -10.32923 Alpha occ. eigenvalues -- -10.32340 -10.31481 -10.31041 -10.30758 -10.27962 Alpha occ. eigenvalues -- -10.27196 -10.27122 -10.27109 -10.26931 -10.26634 Alpha occ. eigenvalues -- -10.26077 -10.25635 -10.25498 -10.25331 -10.24949 Alpha occ. eigenvalues -- -10.24703 -10.24531 -10.24108 -10.20278 -1.11909 Alpha occ. eigenvalues -- -1.11315 -1.11119 -1.10099 -1.09858 -1.09551 Alpha occ. eigenvalues -- -1.06517 -1.05745 -1.04500 -1.03781 -1.03660 Alpha occ. eigenvalues -- -1.03345 -1.03193 -1.02760 -1.02629 -1.02410 Alpha occ. eigenvalues -- -1.02307 -1.01672 -0.82369 -0.81607 -0.80586 Alpha occ. eigenvalues -- -0.78573 -0.77403 -0.77290 -0.73783 -0.73528 Alpha occ. eigenvalues -- -0.72827 -0.69709 -0.69500 -0.69161 -0.67512 Alpha occ. eigenvalues -- -0.66464 -0.64876 -0.61091 -0.60133 -0.59777 Alpha occ. eigenvalues -- -0.58483 -0.57930 -0.57433 -0.57003 -0.56471 Alpha occ. eigenvalues -- -0.55830 -0.55392 -0.54750 -0.54347 -0.53424 Alpha occ. eigenvalues -- -0.53158 -0.52424 -0.51914 -0.51709 -0.51472 Alpha occ. eigenvalues -- -0.50659 -0.50079 -0.49235 -0.49006 -0.48654 Alpha occ. eigenvalues -- -0.48023 -0.47680 -0.47599 -0.47248 -0.47059 Alpha occ. eigenvalues -- -0.46720 -0.46228 -0.45835 -0.45193 -0.44668 Alpha occ. eigenvalues -- -0.44001 -0.43927 -0.43170 -0.42787 -0.42373 Alpha occ. eigenvalues -- -0.42221 -0.42155 -0.41892 -0.40978 -0.40513 Alpha occ. eigenvalues -- -0.39864 -0.39757 -0.39430 -0.39099 -0.38131 Alpha occ. eigenvalues -- -0.37616 -0.37569 -0.37242 -0.36699 -0.36194 Alpha occ. eigenvalues -- -0.35996 -0.35536 -0.35202 -0.34553 -0.34056 Alpha occ. eigenvalues -- -0.33720 -0.33138 -0.32833 -0.32353 -0.31708 Alpha occ. eigenvalues -- -0.30887 -0.30559 -0.30493 -0.30270 -0.29870 Alpha occ. eigenvalues -- -0.29809 -0.29605 -0.29132 -0.28746 -0.27902 Alpha occ. eigenvalues -- -0.27747 -0.27494 -0.26312 -0.25969 -0.25105 Alpha virt. eigenvalues -- -0.04316 -0.01371 -0.00552 0.03455 0.04310 Alpha virt. eigenvalues -- 0.04427 0.06150 0.06965 0.07385 0.07981 Alpha virt. eigenvalues -- 0.08358 0.08941 0.09717 0.09934 0.10137 Alpha virt. eigenvalues -- 0.10459 0.11371 0.11441 0.11527 0.11888 Alpha virt. eigenvalues -- 0.12010 0.12452 0.12953 0.13279 0.13454 Alpha virt. eigenvalues -- 0.13792 0.14126 0.14528 0.14927 0.15431 Alpha virt. eigenvalues -- 0.15659 0.15756 0.15996 0.16258 0.16458 Alpha virt. eigenvalues -- 0.16922 0.17260 0.17469 0.18131 0.18228 Alpha virt. eigenvalues -- 0.18469 0.18839 0.18984 0.19433 0.19959 Alpha virt. eigenvalues -- 0.20044 0.20163 0.20520 0.20965 0.21757 Alpha virt. eigenvalues -- 0.21878 0.22304 0.23217 0.23753 0.24401 Alpha virt. eigenvalues -- 0.24793 0.25090 0.25678 0.27034 0.27427 Alpha virt. eigenvalues -- 0.28538 0.29059 0.31261 0.31659 0.31678 Alpha virt. eigenvalues -- 0.32609 0.33399 0.34325 0.35298 0.36619 Alpha virt. eigenvalues -- 0.36983 0.38830 0.39472 0.40856 0.41939 Alpha virt. eigenvalues -- 0.45390 0.48028 0.48317 0.48499 0.49317 Alpha virt. eigenvalues -- 0.50007 0.50664 0.50895 0.51234 0.52055 Alpha virt. eigenvalues -- 0.52458 0.53141 0.53362 0.53800 0.54339 Alpha virt. eigenvalues -- 0.54944 0.55642 0.56073 0.56404 0.57363 Alpha virt. eigenvalues -- 0.57527 0.57859 0.57947 0.58323 0.58456 Alpha virt. eigenvalues -- 0.58697 0.59206 0.59730 0.59782 0.60219 Alpha virt. eigenvalues -- 0.60771 0.61842 0.62039 0.62601 0.62775 Alpha virt. eigenvalues -- 0.63726 0.63764 0.64648 0.65353 0.65885 Alpha virt. eigenvalues -- 0.66536 0.66638 0.67553 0.68035 0.68932 Alpha virt. eigenvalues -- 0.69430 0.69496 0.70046 0.70229 0.71721 Alpha virt. eigenvalues -- 0.71996 0.72572 0.73228 0.74004 0.74443 Alpha virt. eigenvalues -- 0.75422 0.75724 0.77040 0.77640 0.78411 Alpha virt. eigenvalues -- 0.78970 0.79432 0.79557 0.80373 0.80873 Alpha virt. eigenvalues -- 0.81154 0.81354 0.82071 0.82424 0.82957 Alpha virt. eigenvalues -- 0.83810 0.84265 0.84457 0.84720 0.84988 Alpha virt. eigenvalues -- 0.85587 0.85946 0.86554 0.86687 0.87059 Alpha virt. eigenvalues -- 0.87402 0.87536 0.88050 0.88700 0.88979 Alpha virt. eigenvalues -- 0.89136 0.89434 0.90009 0.90152 0.90854 Alpha virt. eigenvalues -- 0.91655 0.92047 0.92568 0.93328 0.94047 Alpha virt. eigenvalues -- 0.94753 0.94931 0.95844 0.96023 0.96297 Alpha virt. eigenvalues -- 0.96468 0.97177 0.97909 0.98724 0.99733 Alpha virt. eigenvalues -- 1.00159 1.01228 1.01810 1.02697 1.02954 Alpha virt. eigenvalues -- 1.03166 1.03915 1.05097 1.05131 1.06489 Alpha virt. eigenvalues -- 1.06893 1.07163 1.07549 1.07972 1.08318 Alpha virt. eigenvalues -- 1.08830 1.09407 1.09879 1.10905 1.11396 Alpha virt. eigenvalues -- 1.11887 1.12310 1.13246 1.13776 1.14028 Alpha virt. eigenvalues -- 1.15214 1.15394 1.16815 1.17149 1.17587 Alpha virt. eigenvalues -- 1.18262 1.18658 1.19841 1.20859 1.21454 Alpha virt. eigenvalues -- 1.23089 1.24380 1.24751 1.26018 1.26345 Alpha virt. eigenvalues -- 1.26842 1.27132 1.28374 1.29590 1.29873 Alpha virt. eigenvalues -- 1.31655 1.32806 1.33356 1.33798 1.34010 Alpha virt. eigenvalues -- 1.34891 1.35385 1.36208 1.36819 1.37694 Alpha virt. eigenvalues -- 1.38209 1.39423 1.40155 1.40861 1.41355 Alpha virt. eigenvalues -- 1.42566 1.44299 1.44426 1.44956 1.45894 Alpha virt. eigenvalues -- 1.46268 1.46352 1.47210 1.48228 1.49786 Alpha virt. eigenvalues -- 1.50647 1.51727 1.52061 1.52438 1.53196 Alpha virt. eigenvalues -- 1.53292 1.54484 1.55883 1.56400 1.56852 Alpha virt. eigenvalues -- 1.58091 1.58994 1.60953 1.61061 1.61657 Alpha virt. eigenvalues -- 1.62505 1.62668 1.63639 1.64175 1.64631 Alpha virt. eigenvalues -- 1.65757 1.65923 1.66721 1.67250 1.68160 Alpha virt. eigenvalues -- 1.68259 1.69746 1.70416 1.70433 1.72023 Alpha virt. eigenvalues -- 1.72697 1.73248 1.73785 1.73946 1.74816 Alpha virt. eigenvalues -- 1.75211 1.75657 1.75897 1.76484 1.77049 Alpha virt. eigenvalues -- 1.77320 1.77727 1.78703 1.79156 1.79636 Alpha virt. eigenvalues -- 1.80181 1.80499 1.81144 1.82238 1.82762 Alpha virt. eigenvalues -- 1.83000 1.84000 1.84847 1.85230 1.85804 Alpha virt. eigenvalues -- 1.86175 1.86920 1.87922 1.88379 1.88505 Alpha virt. eigenvalues -- 1.88715 1.90013 1.90546 1.90859 1.91909 Alpha virt. eigenvalues -- 1.91996 1.92745 1.93113 1.93979 1.94271 Alpha virt. eigenvalues -- 1.94913 1.95668 1.95782 1.96685 1.97621 Alpha virt. eigenvalues -- 1.98415 1.98742 1.99551 1.99932 2.00249 Alpha virt. eigenvalues -- 2.00808 2.01371 2.02124 2.03165 2.03671 Alpha virt. eigenvalues -- 2.04597 2.04872 2.05448 2.06541 2.07204 Alpha virt. eigenvalues -- 2.07930 2.08301 2.09332 2.09823 2.10580 Alpha virt. eigenvalues -- 2.11137 2.11844 2.12707 2.12989 2.13392 Alpha virt. eigenvalues -- 2.13888 2.14337 2.15933 2.16866 2.17911 Alpha virt. eigenvalues -- 2.18277 2.18655 2.19432 2.19889 2.21010 Alpha virt. eigenvalues -- 2.21245 2.21710 2.22883 2.23828 2.24408 Alpha virt. eigenvalues -- 2.25224 2.26280 2.26714 2.27171 2.27810 Alpha virt. eigenvalues -- 2.28415 2.29157 2.29953 2.30644 2.31327 Alpha virt. eigenvalues -- 2.31728 2.33194 2.34948 2.36738 2.37617 Alpha virt. eigenvalues -- 2.38066 2.38275 2.38522 2.39411 2.40887 Alpha virt. eigenvalues -- 2.43467 2.44971 2.45184 2.46050 2.46510 Alpha virt. eigenvalues -- 2.47111 2.48157 2.50473 2.50808 2.52280 Alpha virt. eigenvalues -- 2.52764 2.53149 2.54297 2.54539 2.54836 Alpha virt. eigenvalues -- 2.55511 2.55921 2.56501 2.56780 2.58468 Alpha virt. eigenvalues -- 2.60252 2.60754 2.61944 2.62340 2.63208 Alpha virt. eigenvalues -- 2.64009 2.64316 2.65122 2.65424 2.66733 Alpha virt. eigenvalues -- 2.67137 2.67896 2.68082 2.68719 2.71304 Alpha virt. eigenvalues -- 2.72047 2.73041 2.74376 2.77546 2.77998 Alpha virt. eigenvalues -- 2.78622 2.80336 2.80781 2.82086 2.83174 Alpha virt. eigenvalues -- 2.85132 2.86925 2.88591 2.89011 2.90133 Alpha virt. eigenvalues -- 2.90626 2.91236 2.93634 2.94951 2.95589 Alpha virt. eigenvalues -- 2.97582 2.98152 2.99262 2.99773 3.01193 Alpha virt. eigenvalues -- 3.01659 3.06524 3.08030 3.08513 3.10178 Alpha virt. eigenvalues -- 3.10939 3.12812 3.18302 3.19434 3.20022 Alpha virt. eigenvalues -- 3.25159 3.71421 3.74702 3.82659 3.86739 Alpha virt. eigenvalues -- 3.87995 3.90792 3.93052 3.94078 3.95436 Alpha virt. eigenvalues -- 4.00555 4.02984 4.04754 4.11547 4.15063 Alpha virt. eigenvalues -- 4.18095 4.22984 4.26907 4.27870 4.29617 Alpha virt. eigenvalues -- 4.30269 4.30531 4.33057 4.35761 4.36315 Alpha virt. eigenvalues -- 4.38387 4.39792 4.45488 4.48821 4.51231 Alpha virt. eigenvalues -- 4.54865 4.56317 4.59767 4.60825 4.62608 Alpha virt. eigenvalues -- 4.66023 4.68855 4.73687 4.91736 4.95600 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.283286 2 C 0.379399 3 C 0.043621 4 C 0.066674 5 C -0.186569 6 H 0.167376 7 H 0.149404 8 H 0.180306 9 H 0.184592 10 O -0.561601 11 O -0.519414 12 O -0.618989 13 H 0.403519 14 O -0.613596 15 H 0.399581 16 C 0.558949 17 O -0.437923 18 O -0.438778 19 C -0.237972 20 H 0.156260 21 H 0.193306 22 H 0.172380 23 C 0.035395 24 C 0.393913 25 C 0.026400 26 C 0.143876 27 C 0.034687 28 H 0.176910 29 H 0.147002 30 H 0.167627 31 H 0.170750 32 H 0.165364 33 O -0.519499 34 O -0.558710 35 O -0.666480 36 H 0.440046 37 O -0.642638 38 H 0.423357 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C -0.250653 43 H 0.154312 44 H 0.174965 45 H 0.230527 46 C 0.006923 47 C 0.330438 48 C 0.074028 49 C 0.095417 50 C 0.106952 51 H 0.192776 52 H 0.152398 53 H 0.168595 54 H 0.192811 55 H 0.147453 56 O -0.516373 57 O -0.634152 58 H 0.410192 59 O -0.644645 60 H 0.425249 61 O -0.660281 62 H 0.422993 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C -0.212957 67 H 0.172634 68 H 0.176365 69 H 0.161722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283286 2 C 0.563991 3 C 0.210997 4 C 0.216078 5 C -0.006263 10 O -0.561601 11 O -0.519414 12 O -0.215470 14 O -0.214016 16 C 0.558949 17 O -0.437923 18 O -0.438778 19 C 0.283974 23 C 0.212305 24 C 0.559278 25 C 0.173402 26 C 0.311503 27 C 0.205437 33 O -0.519499 34 O -0.558710 35 O -0.226435 37 O -0.219281 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C 0.309152 46 C 0.199699 47 C 0.477891 48 C 0.226427 49 C 0.264011 50 C 0.299764 56 O -0.516373 57 O -0.223960 59 O -0.219397 61 O -0.237288 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C 0.297766 APT charges: 1 1 C 0.382534 2 C 0.931002 3 C 0.308088 4 C 0.525938 5 C -0.212891 6 H -0.006367 7 H -0.086015 8 H 0.057748 9 H -0.001629 10 O -0.881227 11 O -0.870409 12 O -0.550179 13 H 0.247047 14 O -0.586880 15 H 0.242908 16 C 1.248780 17 O -0.818510 18 O -0.763764 19 C 0.461084 20 H -0.020220 21 H 0.032497 22 H -0.023143 23 C 0.371154 24 C 0.946206 25 C 0.285563 26 C 0.452890 27 C 0.422027 28 H -0.031434 29 H -0.036649 30 H -0.028232 31 H -0.020064 32 H -0.053787 33 O -0.765105 34 O -0.892420 35 O -0.687908 36 H 0.382650 37 O -0.671031 38 H 0.329636 39 C 1.149873 40 O -0.827977 41 O -0.790268 42 C 0.464909 43 H -0.027441 44 H -0.016642 45 H 0.055668 46 C 0.310746 47 C 0.899459 48 C 0.376646 49 C 0.383691 50 C 0.397096 51 H 0.013431 52 H -0.070957 53 H -0.023982 54 H 0.026768 55 H -0.075697 56 O -0.807620 57 O -0.693081 58 H 0.283835 59 O -0.619208 60 H 0.314517 61 O -0.672263 62 H 0.316935 63 C 1.136265 64 O -0.779178 65 O -0.779061 66 C 0.463435 67 H -0.013857 68 H 0.009385 69 H -0.025312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.382534 2 C 0.929373 3 C 0.301720 4 C 0.439922 5 C -0.155143 10 O -0.881227 11 O -0.870409 12 O -0.303132 14 O -0.343972 16 C 1.248780 17 O -0.818510 18 O -0.763764 19 C 0.450217 23 C 0.339720 24 C 0.892419 25 C 0.248914 26 C 0.424658 27 C 0.401963 33 O -0.765105 34 O -0.892420 35 O -0.305258 37 O -0.341395 39 C 1.149873 40 O -0.827977 41 O -0.790268 42 C 0.476494 46 C 0.324177 47 C 0.823761 48 C 0.305689 49 C 0.359709 50 C 0.423864 56 O -0.807620 57 O -0.409245 59 O -0.304691 61 O -0.355328 63 C 1.136265 64 O -0.779178 65 O -0.779061 66 C 0.433650 Electronic spatial extent (au): = 23163.8673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2242 Y= -0.5573 Z= -0.6371 Tot= 7.2736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -228.0699 YY= -230.5965 ZZ= -226.7167 XY= -31.2316 XZ= 4.3658 YZ= -12.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3912 YY= -2.1355 ZZ= 1.7443 XY= -31.2316 XZ= 4.3658 YZ= -12.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 503.6044 YYY= 53.8853 ZZZ= -79.1105 XYY= 142.0769 XXY= 79.5167 XXZ= 41.6044 XZZ= -48.4383 YZZ= 17.0516 YYZ= -5.6497 XYZ= -29.1983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22187.6706 YYYY= -3480.9477 ZZZZ= -3720.8610 XXXY= -1775.6335 XXXZ= 529.8341 YYYX= -454.4623 YYYZ= -322.4347 ZZZX= -4.8504 ZZZY= -283.1657 XXYY= -4619.1260 XXZZ= -3880.4186 YYZZ= -1147.6945 XXYZ= -229.3142 YYXZ= 1.5961 ZZXY= -272.4956 N-N= 5.221643886664D+03 E-N=-1.553060524562D+04 KE= 2.153514068513D+03 Exact polarizability: 316.772 11.619 245.441 -11.681 11.009 247.455 Approx polarizability: 390.928 13.258 387.524 -22.031 11.245 368.690 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 22:08:43 2014, MaxMem= 1048576000 cpu: 7.4 (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 22:08:44 2014, MaxMem= 1048576000 cpu: 9.8 (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 22:08:45 2014, MaxMem= 1048576000 cpu: 0.3 (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 22:19:49 2014, MaxMem= 1048576000 cpu: 5308.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84222904D+00-2.19269189D-01-2.50664706D-01 Polarizability= 3.16771638D+02 1.16187446D+01 2.45440907D+02 -1.16809644D+01 1.10091409D+01 2.47455491D+02 Full mass-weighted force constant matrix: Low frequencies --- -2.4041 -0.0005 -0.0003 0.0008 2.3072 7.7642 Low frequencies --- 14.7246 17.8720 23.6719 Diagonal vibrational polarizability: 551.4133539 134.0305644 296.3681897 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 -- 14.6924 17.8319 23.6274 Red. masses -- 6.4607 7.8047 7.9556 Frc consts -- 0.0008 0.0015 0.0026 IR Inten -- 1.9019 1.5463 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.05 0.05 -0.03 0.04 0.01 0.06 2 6 -0.02 0.02 -0.02 0.01 -0.05 0.05 0.05 0.00 -0.02 3 6 -0.05 0.09 -0.03 0.01 -0.12 0.05 0.13 -0.03 -0.01 4 6 -0.05 0.13 -0.07 0.02 -0.08 0.06 0.15 -0.03 0.08 5 6 -0.05 0.11 -0.04 -0.02 0.02 0.00 0.10 -0.01 0.10 6 1 -0.04 0.10 -0.05 0.04 -0.16 0.09 0.16 -0.04 -0.03 7 1 -0.08 0.18 -0.06 0.01 -0.15 0.05 0.21 -0.06 0.08 8 1 -0.06 0.14 -0.05 -0.04 0.07 -0.03 0.12 -0.01 0.15 9 1 -0.01 0.00 -0.07 0.03 -0.02 0.09 0.04 0.01 0.01 10 8 -0.03 0.00 0.02 -0.03 0.00 0.00 0.02 0.01 0.00 11 8 -0.02 -0.01 0.00 0.00 -0.07 0.04 0.03 -0.01 -0.08 12 8 -0.08 0.11 0.04 -0.03 -0.16 -0.01 0.17 -0.04 -0.06 13 1 -0.07 0.10 0.05 -0.04 -0.13 -0.07 0.14 -0.03 -0.04 14 8 -0.02 0.12 -0.14 0.07 -0.04 0.16 0.14 -0.02 0.14 15 1 -0.01 0.14 -0.16 0.09 -0.10 0.21 0.16 -0.04 0.13 16 6 -0.04 0.02 0.03 -0.11 0.15 -0.10 -0.01 0.03 0.09 17 8 -0.01 -0.05 0.04 -0.07 0.19 -0.10 -0.06 0.04 0.08 18 8 -0.07 0.07 0.05 -0.19 0.21 -0.15 0.00 0.04 0.11 19 6 0.02 -0.10 0.00 0.05 0.15 -0.05 -0.08 0.03 0.06 20 1 0.03 -0.08 -0.05 0.12 0.16 -0.03 -0.05 0.04 0.07 21 1 0.02 -0.13 0.03 0.04 0.06 0.00 -0.08 0.02 0.02 22 1 0.04 -0.15 0.00 0.08 0.22 -0.07 -0.12 0.04 0.08 23 6 0.01 -0.04 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.10 24 6 0.01 -0.04 0.01 0.01 -0.05 0.04 -0.02 0.00 -0.06 25 6 0.01 -0.04 0.02 0.01 -0.09 0.05 0.00 -0.01 -0.06 26 6 0.01 -0.06 0.02 0.00 -0.11 0.05 0.01 0.00 -0.08 27 6 0.01 -0.04 0.00 -0.01 -0.09 0.02 0.01 0.00 -0.09 28 1 0.02 -0.06 0.00 -0.02 -0.10 -0.02 0.01 -0.01 -0.10 29 1 0.03 -0.04 0.01 0.01 -0.09 0.08 0.00 -0.02 -0.05 30 1 -0.01 -0.09 0.01 0.00 -0.13 0.04 0.02 -0.01 -0.08 31 1 0.02 -0.04 -0.02 -0.01 -0.11 0.01 -0.01 -0.01 -0.08 32 1 0.02 -0.05 0.01 0.03 -0.04 0.06 -0.03 0.02 -0.06 33 8 -0.01 -0.04 0.02 -0.01 -0.05 0.01 -0.01 0.01 -0.08 34 8 0.02 -0.02 0.01 0.03 -0.02 0.03 -0.02 -0.01 -0.04 35 8 0.00 -0.02 0.01 -0.01 -0.10 0.03 0.02 -0.03 -0.05 36 1 0.01 0.00 0.01 0.00 -0.10 0.04 0.04 -0.01 -0.01 37 8 0.02 -0.08 0.07 0.01 -0.11 0.07 0.00 0.00 -0.09 38 1 0.02 -0.04 0.07 0.00 -0.08 0.07 0.01 0.00 -0.08 39 6 0.00 -0.03 -0.02 -0.01 -0.05 -0.04 0.00 0.02 -0.12 40 8 0.00 -0.05 0.02 -0.01 -0.03 -0.07 0.00 0.01 -0.11 41 8 0.00 -0.01 -0.06 -0.01 -0.05 -0.03 0.00 0.03 -0.14 42 6 0.01 -0.07 0.07 -0.02 -0.03 -0.08 0.00 -0.01 -0.07 43 1 0.04 -0.06 0.08 -0.02 -0.06 -0.07 0.03 -0.02 -0.06 44 1 0.01 -0.08 0.09 -0.02 -0.02 -0.12 0.01 -0.01 -0.07 45 1 -0.03 -0.08 0.08 0.00 0.00 -0.06 -0.03 0.00 -0.05 46 6 0.02 -0.03 0.02 0.02 0.05 -0.01 -0.07 -0.02 0.05 47 6 0.07 0.10 -0.06 0.05 0.08 0.00 0.00 0.05 0.07 48 6 0.01 0.13 -0.02 0.01 0.04 -0.01 0.01 0.07 0.08 49 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.02 0.04 0.03 50 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 0.01 0.02 51 1 -0.01 0.00 0.06 0.00 0.06 -0.03 -0.08 0.00 0.11 52 1 0.02 0.18 -0.05 0.01 0.04 -0.01 0.06 0.11 0.08 53 1 -0.05 0.07 0.02 -0.03 -0.03 -0.01 0.02 0.05 0.04 54 1 -0.01 0.00 0.07 -0.02 -0.01 -0.01 -0.02 0.01 0.03 55 1 0.12 0.11 -0.10 0.08 0.07 0.02 0.04 0.06 0.05 56 8 0.06 0.00 -0.05 0.05 0.07 0.01 -0.04 0.00 0.04 57 8 0.04 0.15 -0.05 0.04 0.13 -0.02 -0.04 0.09 0.13 58 1 0.08 0.12 -0.08 0.06 0.15 -0.02 -0.05 0.07 0.12 59 8 -0.06 0.15 0.02 -0.03 0.06 -0.05 -0.03 0.09 0.12 60 1 -0.05 0.17 0.01 -0.03 0.09 -0.06 -0.04 0.10 0.15 61 8 0.05 0.05 -0.01 0.03 -0.04 0.04 0.06 0.04 0.01 62 1 0.06 0.02 -0.02 0.05 -0.03 0.06 0.05 0.02 -0.01 63 6 0.01 -0.12 0.04 0.03 0.05 0.00 -0.13 -0.08 0.03 64 8 0.06 -0.17 0.00 0.06 0.06 0.02 -0.15 -0.12 -0.02 65 8 -0.03 -0.14 0.09 0.00 0.05 -0.02 -0.17 -0.09 0.05 66 6 0.12 -0.16 -0.07 0.10 0.05 0.04 -0.10 -0.11 -0.06 67 1 0.15 -0.22 -0.08 0.12 0.05 0.06 -0.12 -0.15 -0.10 68 1 0.11 -0.13 -0.08 0.09 0.03 0.05 -0.06 -0.09 -0.08 69 1 0.14 -0.12 -0.10 0.11 0.08 0.03 -0.10 -0.08 -0.03 4 5 6 A A A Frequencies -- 31.8033 43.1986 46.9476 Red. masses -- 7.1615 6.9019 6.0244 Frc consts -- 0.0043 0.0076 0.0078 IR Inten -- 2.3890 1.3792 0.5917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 -0.07 -0.02 0.00 -0.04 -0.03 -0.01 0.02 0.06 3 6 0.02 -0.03 -0.02 0.00 0.01 -0.03 -0.05 0.00 0.05 4 6 0.04 0.05 -0.02 0.01 0.06 -0.05 -0.06 -0.01 0.01 5 6 -0.01 0.08 0.00 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 6 1 0.07 -0.05 -0.04 0.02 0.00 -0.06 -0.07 0.00 0.08 7 1 0.03 0.08 -0.01 -0.01 0.12 -0.04 -0.09 -0.02 0.01 8 1 -0.03 0.15 0.00 -0.01 0.05 0.00 -0.04 -0.04 -0.03 9 1 0.02 -0.07 -0.03 0.02 -0.04 -0.05 -0.01 0.02 0.06 10 8 -0.03 -0.06 0.02 -0.02 -0.03 -0.01 0.00 0.02 0.02 11 8 -0.01 -0.10 -0.04 0.00 -0.07 -0.04 0.00 0.02 0.08 12 8 -0.03 -0.04 0.00 -0.04 0.01 0.00 -0.06 0.00 0.06 13 1 -0.04 -0.02 -0.01 -0.06 0.02 0.03 -0.07 0.00 0.05 14 8 0.10 0.07 -0.04 0.04 0.05 -0.13 -0.07 -0.02 0.01 15 1 0.17 0.06 -0.08 0.10 0.08 -0.20 -0.10 -0.02 0.04 16 6 -0.11 0.05 0.05 -0.02 -0.02 0.03 0.03 -0.02 -0.03 17 8 -0.06 -0.06 0.07 -0.11 0.06 0.01 0.07 -0.02 -0.02 18 8 -0.20 0.17 0.07 0.05 -0.08 0.05 0.03 -0.03 -0.05 19 6 0.03 -0.16 0.01 -0.18 0.12 0.04 0.08 -0.01 -0.01 20 1 0.08 -0.12 -0.08 -0.19 0.09 0.12 0.06 -0.01 -0.02 21 1 0.03 -0.23 0.06 -0.18 0.16 -0.03 0.08 0.00 0.01 22 1 0.06 -0.21 0.00 -0.23 0.17 0.06 0.10 -0.02 -0.02 23 6 -0.01 -0.04 0.03 0.02 -0.02 0.06 0.02 -0.03 0.03 24 6 0.04 -0.03 -0.06 0.00 -0.06 -0.01 0.01 -0.04 0.00 25 6 0.06 0.05 -0.08 -0.01 -0.04 -0.01 -0.02 0.00 0.00 26 6 0.04 -0.02 -0.04 0.02 0.05 -0.05 -0.04 -0.01 0.06 27 6 0.01 -0.05 -0.01 0.02 0.00 0.01 -0.01 0.00 0.07 28 1 -0.01 0.00 0.05 0.02 0.02 0.08 0.03 -0.07 0.02 29 1 0.12 0.06 -0.16 -0.07 -0.05 0.00 0.00 0.01 -0.04 30 1 -0.01 -0.01 -0.04 0.08 0.12 -0.02 -0.08 -0.03 0.05 31 1 0.00 -0.05 -0.01 0.03 0.03 0.02 0.00 0.01 0.07 32 1 0.05 -0.09 -0.10 0.01 -0.07 -0.01 0.03 -0.06 0.00 33 8 0.00 -0.05 0.02 0.02 -0.06 0.03 0.00 -0.05 0.04 34 8 0.05 0.00 -0.07 0.01 -0.06 -0.03 0.02 -0.04 -0.04 35 8 0.03 0.17 -0.03 0.04 -0.10 -0.01 -0.05 0.06 0.01 36 1 0.05 0.21 -0.08 0.02 -0.14 0.03 -0.03 0.09 -0.01 37 8 0.09 -0.06 -0.01 -0.04 0.10 -0.17 -0.02 -0.03 0.12 38 1 0.12 -0.06 0.00 -0.04 0.02 -0.17 -0.02 0.01 0.12 39 6 -0.03 -0.08 0.07 0.05 -0.07 0.14 0.10 0.01 0.02 40 8 -0.04 -0.06 0.06 0.07 -0.05 0.07 0.16 0.06 -0.18 41 8 -0.03 -0.12 0.12 0.06 -0.12 0.26 0.12 0.00 0.16 42 6 -0.05 -0.01 0.02 0.05 -0.02 -0.04 0.13 0.01 -0.30 43 1 -0.07 0.01 0.01 -0.02 -0.01 -0.06 0.04 -0.13 -0.28 44 1 -0.07 0.00 0.01 0.04 -0.01 -0.08 0.17 0.02 -0.46 45 1 0.00 0.00 0.00 0.12 0.00 -0.07 0.18 0.09 -0.25 46 6 0.00 0.03 -0.01 -0.02 0.02 -0.02 -0.03 0.00 0.00 47 6 -0.02 -0.04 0.03 0.05 0.08 0.05 -0.01 0.01 0.01 48 6 0.06 0.00 0.03 0.02 0.01 0.01 0.01 0.04 0.02 49 6 0.07 0.08 -0.02 0.02 -0.07 -0.01 0.02 0.06 -0.01 50 6 0.03 0.03 -0.03 -0.01 -0.05 -0.03 -0.01 0.00 -0.01 51 1 0.02 0.02 -0.01 -0.05 0.05 -0.04 -0.04 0.01 0.03 52 1 0.06 -0.01 0.04 0.05 -0.01 0.03 0.03 0.06 0.02 53 1 0.14 0.13 0.02 0.00 -0.10 -0.04 0.04 0.09 0.02 54 1 0.00 0.02 -0.02 -0.03 -0.06 -0.07 -0.04 -0.01 0.01 55 1 -0.08 -0.04 0.01 0.13 0.07 0.09 -0.02 0.02 -0.01 56 8 -0.03 0.02 0.01 0.03 0.05 0.02 -0.02 0.01 0.00 57 8 0.00 -0.13 0.05 0.01 0.18 0.05 -0.01 -0.01 0.03 58 1 -0.05 -0.13 0.06 0.03 0.22 0.07 -0.03 -0.02 0.03 59 8 0.12 -0.03 0.07 -0.05 0.04 -0.05 0.01 0.03 0.06 60 1 0.10 -0.08 0.10 -0.05 0.10 -0.03 0.00 0.02 0.07 61 8 0.03 0.13 -0.12 0.06 -0.10 0.03 0.01 0.09 -0.09 62 1 0.03 0.08 -0.15 0.06 -0.09 0.04 0.03 0.04 -0.11 63 6 -0.02 0.06 -0.03 -0.04 0.03 -0.03 -0.08 -0.02 -0.02 64 8 -0.07 0.08 -0.03 -0.04 0.04 -0.03 -0.10 -0.03 -0.04 65 8 0.01 0.07 -0.04 -0.05 0.03 -0.05 -0.10 -0.03 -0.02 66 6 -0.09 0.07 -0.01 0.00 0.04 0.00 -0.05 -0.03 -0.04 67 1 -0.13 0.10 -0.04 -0.01 0.04 -0.01 -0.06 -0.05 -0.07 68 1 -0.05 0.07 -0.02 0.02 0.01 -0.01 -0.01 -0.04 -0.06 69 1 -0.10 0.05 0.03 0.00 0.07 0.03 -0.05 -0.01 -0.01 7 8 9 A A A Frequencies -- 55.3743 59.1269 68.3299 Red. masses -- 5.9003 5.9079 6.5143 Frc consts -- 0.0107 0.0122 0.0179 IR Inten -- 1.0310 0.3641 4.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.03 0.00 0.01 0.05 -0.04 0.03 2 6 0.01 -0.04 0.02 0.03 0.00 0.05 0.05 -0.08 0.04 3 6 -0.02 0.03 0.02 0.00 0.02 0.05 0.03 0.02 0.03 4 6 -0.03 0.04 -0.02 -0.01 0.01 0.01 0.02 0.04 -0.03 5 6 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 0.05 -0.04 6 1 -0.03 0.05 -0.01 -0.02 0.04 0.05 0.02 0.04 0.00 7 1 -0.05 0.09 -0.02 -0.04 0.00 0.01 -0.02 0.07 -0.03 8 1 -0.02 0.03 -0.02 -0.02 0.05 -0.06 -0.02 0.16 -0.10 9 1 0.00 -0.06 -0.02 0.01 -0.02 0.03 -0.02 -0.13 -0.02 10 8 0.03 -0.07 0.07 0.06 -0.03 0.06 0.10 -0.16 0.13 11 8 0.01 -0.04 0.03 0.03 0.02 0.06 0.05 -0.03 0.02 12 8 -0.02 0.06 0.09 0.00 0.04 0.08 0.02 0.06 0.12 13 1 0.01 0.04 0.08 0.06 0.02 0.02 0.16 0.01 0.00 14 8 -0.03 0.02 -0.10 -0.01 0.02 0.02 0.06 0.04 -0.07 15 1 -0.04 0.05 -0.12 -0.03 0.01 0.05 0.08 0.05 -0.10 16 6 0.03 -0.02 0.00 0.05 0.02 -0.02 0.04 0.01 -0.02 17 8 -0.09 0.18 -0.03 0.13 -0.01 -0.01 0.12 0.03 -0.01 18 8 0.13 -0.15 -0.02 -0.01 0.05 -0.06 -0.04 0.05 -0.08 19 6 -0.11 0.29 0.09 0.16 -0.01 0.00 0.16 0.06 0.05 20 1 -0.08 0.24 0.24 0.16 -0.01 0.00 0.18 0.05 0.12 21 1 -0.11 0.27 0.04 0.16 -0.02 0.02 0.15 0.04 0.05 22 1 -0.14 0.44 0.09 0.18 -0.01 -0.01 0.16 0.14 0.04 23 6 -0.01 -0.05 -0.02 0.01 0.00 0.01 -0.05 0.05 -0.02 24 6 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 25 6 0.02 -0.03 -0.01 -0.02 -0.04 0.02 0.00 0.02 0.00 26 6 0.00 -0.09 0.03 -0.01 -0.02 0.04 0.00 0.03 -0.01 27 6 0.00 -0.07 0.01 0.01 -0.01 0.04 -0.01 0.00 0.01 28 1 -0.02 -0.06 -0.03 -0.02 0.02 0.00 -0.11 0.10 -0.03 29 1 0.07 -0.02 -0.03 -0.04 -0.04 0.06 -0.02 0.01 0.04 30 1 -0.04 -0.11 0.02 -0.03 -0.03 0.04 0.01 0.06 0.00 31 1 -0.01 -0.09 0.00 0.00 -0.01 0.04 -0.05 -0.04 0.04 32 1 0.05 -0.04 -0.01 0.02 0.02 0.03 -0.03 0.12 0.00 33 8 0.00 -0.03 -0.01 0.04 0.01 -0.02 0.03 0.09 -0.08 34 8 0.04 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.05 0.01 35 8 -0.02 0.03 -0.01 -0.02 -0.09 -0.01 0.01 -0.03 -0.03 36 1 0.01 0.08 -0.02 -0.02 -0.10 0.01 0.00 -0.05 -0.01 37 8 0.03 -0.11 0.08 -0.02 -0.01 0.06 0.00 0.03 -0.06 38 1 0.03 -0.08 0.08 -0.02 0.00 0.06 0.03 -0.03 -0.05 39 6 -0.04 -0.04 -0.05 -0.01 -0.01 0.02 -0.08 0.00 0.03 40 8 -0.06 -0.04 -0.01 -0.02 -0.05 0.11 -0.12 0.07 -0.03 41 8 -0.05 -0.03 -0.12 -0.01 0.01 -0.05 -0.09 -0.09 0.12 42 6 -0.05 -0.03 0.04 -0.01 -0.02 0.15 -0.12 0.14 -0.09 43 1 -0.01 -0.03 0.04 0.02 0.04 0.13 -0.15 0.18 -0.10 44 1 -0.06 -0.03 0.06 -0.03 -0.03 0.21 -0.16 0.15 -0.07 45 1 -0.07 -0.03 0.05 -0.02 -0.06 0.12 -0.06 0.13 -0.13 46 6 0.01 0.02 0.00 -0.01 0.03 -0.04 -0.01 -0.02 0.01 47 6 -0.01 -0.02 0.00 0.03 0.03 0.03 -0.02 -0.03 -0.01 48 6 0.04 0.03 0.02 0.02 -0.03 -0.02 -0.02 -0.02 -0.01 49 6 0.04 0.07 -0.01 0.02 -0.06 -0.03 -0.02 -0.02 0.00 50 6 0.02 0.03 -0.01 0.01 -0.01 -0.06 0.01 0.01 0.00 51 1 0.02 0.01 0.01 -0.02 0.03 -0.03 0.00 -0.02 0.05 52 1 0.04 0.04 0.01 0.04 -0.06 0.01 -0.02 -0.02 -0.01 53 1 0.07 0.11 0.02 0.02 -0.09 -0.06 -0.03 -0.05 -0.02 54 1 0.00 0.02 0.02 0.01 -0.02 -0.10 0.04 0.03 0.00 55 1 -0.06 -0.02 -0.03 0.08 0.03 0.08 -0.03 -0.03 -0.02 56 8 0.00 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 -0.01 57 8 0.02 -0.10 0.01 0.00 0.11 0.04 -0.01 -0.05 -0.02 58 1 -0.02 -0.12 0.01 0.00 0.15 0.06 -0.01 -0.06 -0.03 59 8 0.08 0.01 0.07 -0.01 -0.02 -0.08 -0.02 -0.02 0.00 60 1 0.07 -0.04 0.08 -0.02 0.03 -0.05 -0.01 -0.03 -0.01 61 8 0.03 0.10 -0.08 0.03 -0.08 0.01 -0.02 -0.04 0.05 62 1 0.04 0.06 -0.09 0.03 -0.06 0.02 -0.03 0.00 0.06 63 6 0.01 0.02 -0.01 -0.06 0.02 -0.06 -0.07 -0.06 -0.02 64 8 -0.03 0.01 -0.02 -0.24 0.00 -0.16 0.03 -0.06 0.02 65 8 0.02 0.02 0.00 0.04 0.04 -0.01 -0.20 -0.08 -0.08 66 6 -0.04 0.01 -0.03 -0.24 0.01 -0.19 0.13 -0.06 0.07 67 1 -0.06 0.02 -0.05 -0.33 0.00 -0.28 0.20 -0.09 0.12 68 1 -0.01 0.02 -0.04 -0.12 0.04 -0.23 0.09 -0.12 0.09 69 1 -0.05 0.00 0.00 -0.26 -0.01 -0.08 0.17 0.02 0.02 10 11 12 A A A Frequencies -- 78.7142 84.0319 88.6056 Red. masses -- 6.0514 6.7060 6.6210 Frc consts -- 0.0221 0.0279 0.0306 IR Inten -- 6.1596 1.6447 1.1776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 0.08 -0.04 0.04 0.06 -0.02 2 6 0.01 0.04 0.00 0.00 0.06 0.03 0.08 -0.04 0.06 3 6 0.01 0.05 0.00 -0.03 -0.07 0.03 0.05 -0.13 0.06 4 6 0.01 0.00 0.02 -0.02 0.02 0.01 0.06 0.07 -0.03 5 6 0.02 0.00 0.01 -0.02 0.03 -0.01 0.02 0.12 -0.05 6 1 -0.02 0.08 -0.02 0.03 -0.15 0.12 0.14 -0.24 0.14 7 1 0.03 -0.03 0.02 -0.05 0.02 0.01 -0.04 0.14 -0.04 8 1 0.02 -0.01 0.01 0.01 -0.05 0.03 0.01 0.15 -0.07 9 1 0.00 0.03 -0.02 0.07 0.12 0.11 0.09 0.00 0.13 10 8 0.02 0.02 0.01 -0.06 0.16 -0.10 0.05 0.02 0.00 11 8 0.00 0.03 0.00 0.00 0.02 0.05 0.06 -0.03 0.04 12 8 0.07 0.08 0.01 -0.14 -0.16 -0.06 -0.15 -0.23 0.01 13 1 0.13 0.05 -0.01 -0.35 -0.06 0.04 -0.30 -0.12 0.02 14 8 -0.04 0.00 0.06 0.06 0.03 0.00 0.27 0.11 -0.13 15 1 -0.08 -0.01 0.09 0.10 0.01 -0.01 0.37 0.07 -0.17 16 6 0.04 0.01 -0.01 0.02 0.00 0.01 0.09 0.00 0.00 17 8 0.09 0.00 -0.01 -0.06 -0.02 0.01 0.12 -0.02 0.01 18 8 0.02 0.01 -0.04 0.11 -0.05 0.08 0.14 -0.04 0.02 19 6 0.08 0.01 0.00 -0.09 -0.05 -0.05 0.06 0.00 -0.01 20 1 0.07 0.01 0.00 -0.12 -0.03 -0.12 0.03 -0.01 0.00 21 1 0.08 0.02 -0.01 -0.08 -0.02 -0.03 0.06 0.04 -0.03 22 1 0.08 0.01 0.00 -0.08 -0.13 -0.05 0.04 -0.01 0.01 23 6 0.04 -0.04 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 24 6 -0.02 -0.08 -0.04 0.04 0.05 0.02 -0.04 -0.03 0.00 25 6 -0.03 -0.02 -0.05 0.02 -0.01 0.05 -0.03 0.00 -0.01 26 6 -0.03 -0.01 -0.02 0.01 -0.02 0.06 -0.03 0.00 -0.01 27 6 0.01 0.01 -0.01 0.01 0.00 0.04 -0.01 -0.01 0.02 28 1 0.08 -0.05 0.02 -0.04 0.04 0.00 0.02 -0.04 0.00 29 1 -0.03 -0.01 -0.11 0.01 -0.01 0.09 -0.02 0.00 -0.04 30 1 -0.05 -0.02 -0.02 0.00 -0.04 0.05 -0.04 0.02 0.00 31 1 0.02 0.04 -0.01 0.01 -0.01 0.02 -0.04 -0.02 0.06 32 1 -0.01 -0.12 -0.06 0.06 0.07 0.06 -0.06 -0.04 -0.02 33 8 -0.02 -0.10 0.02 0.05 0.06 -0.02 -0.04 -0.03 0.02 34 8 -0.01 -0.09 -0.07 0.05 0.05 -0.01 -0.05 -0.03 0.02 35 8 -0.04 0.03 -0.03 0.01 -0.05 0.01 -0.04 0.03 0.00 36 1 -0.03 0.05 -0.05 0.01 -0.05 0.02 -0.04 0.04 -0.02 37 8 -0.04 0.00 0.02 0.02 -0.02 0.09 -0.03 0.01 -0.02 38 1 -0.04 0.03 0.02 0.01 0.02 0.09 -0.02 -0.02 -0.01 39 6 0.05 -0.04 0.01 -0.02 0.02 0.01 0.01 0.00 -0.03 40 8 0.06 -0.12 0.14 -0.05 0.03 0.05 0.02 -0.02 -0.01 41 8 0.05 0.03 -0.08 -0.03 0.02 -0.03 0.01 0.03 -0.05 42 6 0.07 -0.13 0.15 -0.05 0.08 0.06 0.02 -0.05 0.02 43 1 0.07 -0.05 0.13 -0.04 0.16 0.04 0.04 -0.08 0.03 44 1 0.08 -0.15 0.23 -0.08 0.07 0.14 0.04 -0.06 0.01 45 1 0.05 -0.19 0.11 -0.04 0.03 0.01 -0.01 -0.04 0.05 46 6 -0.07 0.01 -0.03 0.03 0.05 -0.01 -0.05 -0.01 0.01 47 6 -0.04 0.01 0.02 0.03 -0.02 0.01 -0.07 0.01 -0.03 48 6 -0.02 0.01 0.01 0.06 -0.04 0.00 -0.09 0.04 -0.01 49 6 -0.01 0.01 -0.04 0.06 -0.02 -0.02 -0.09 0.03 0.00 50 6 -0.05 -0.04 -0.04 0.06 0.03 -0.04 -0.07 -0.01 0.02 51 1 -0.08 0.02 -0.04 0.01 0.08 0.04 -0.04 -0.02 -0.02 52 1 0.01 0.01 0.02 0.06 -0.06 0.01 -0.09 0.06 -0.03 53 1 0.02 0.04 -0.01 0.07 -0.05 -0.04 -0.10 0.05 0.02 54 1 -0.10 -0.06 -0.05 0.07 0.03 -0.07 -0.09 -0.01 0.05 55 1 -0.03 0.01 0.03 -0.04 -0.03 0.04 -0.06 0.02 -0.05 56 8 -0.05 0.02 0.00 0.06 0.07 0.03 -0.07 -0.02 -0.02 57 8 -0.05 0.02 0.04 0.07 -0.09 -0.03 -0.08 0.02 -0.03 58 1 -0.06 0.03 0.04 0.05 -0.07 -0.02 -0.06 0.00 -0.04 59 8 -0.03 0.01 0.01 0.08 -0.05 0.00 -0.10 0.04 0.00 60 1 -0.03 0.01 0.03 0.08 -0.06 -0.01 -0.09 0.04 -0.01 61 8 0.00 0.03 -0.10 0.05 -0.04 0.02 -0.08 0.04 -0.02 62 1 0.00 -0.01 -0.12 0.03 0.00 0.03 -0.07 0.01 -0.02 63 6 -0.10 0.03 -0.05 -0.10 -0.01 -0.08 0.01 0.02 0.04 64 8 0.04 0.08 0.05 -0.10 -0.03 -0.10 0.02 0.04 0.06 65 8 -0.22 0.02 -0.15 -0.25 -0.04 -0.13 0.06 0.03 0.04 66 6 0.16 0.07 0.18 0.13 -0.03 -0.02 -0.06 0.03 0.05 67 1 0.25 0.07 0.26 0.18 -0.10 -0.01 -0.06 0.06 0.07 68 1 0.12 -0.06 0.22 0.19 -0.14 -0.01 -0.10 0.06 0.06 69 1 0.20 0.18 0.15 0.18 0.13 0.03 -0.07 -0.01 0.02 13 14 15 A A A Frequencies -- 95.7303 97.0456 104.0903 Red. masses -- 7.1608 7.6039 8.4751 Frc consts -- 0.0387 0.0422 0.0541 IR Inten -- 0.8256 0.8955 6.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.04 -0.01 0.02 0.09 -0.03 2 6 0.00 -0.02 -0.01 -0.01 0.04 0.03 0.01 0.12 -0.07 3 6 0.02 -0.01 -0.01 -0.04 -0.01 0.03 0.06 0.09 -0.07 4 6 0.02 0.00 -0.01 -0.04 0.01 0.02 0.06 0.03 0.01 5 6 0.02 -0.02 0.02 -0.03 0.02 0.00 0.06 0.03 0.02 6 1 0.02 0.00 -0.02 -0.02 -0.04 0.07 0.05 0.10 -0.08 7 1 0.02 0.03 0.00 -0.05 -0.02 0.02 0.12 -0.01 0.01 8 1 0.02 -0.02 0.03 -0.03 -0.01 0.00 0.09 -0.04 0.08 9 1 0.00 -0.02 -0.02 0.01 0.06 0.06 0.06 0.15 -0.05 10 8 0.00 -0.02 0.00 -0.03 0.07 -0.01 -0.02 0.17 -0.10 11 8 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.00 0.04 -0.07 12 8 0.02 0.00 -0.01 -0.08 -0.04 0.00 0.13 0.09 -0.12 13 1 0.00 0.00 0.02 -0.14 -0.01 0.03 0.06 0.10 -0.01 14 8 0.02 -0.01 -0.05 -0.03 0.02 0.05 0.01 0.04 0.09 15 1 0.03 0.01 -0.07 -0.02 0.00 0.07 0.06 0.02 0.06 16 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.08 0.04 -0.02 17 8 -0.07 0.06 -0.01 0.00 0.00 0.00 0.06 0.05 -0.02 18 8 0.02 -0.03 0.01 0.05 -0.03 0.02 0.17 -0.04 0.00 19 6 0.01 0.03 0.02 0.00 -0.01 -0.02 0.06 0.01 -0.06 20 1 0.06 0.04 0.02 -0.02 -0.01 -0.04 0.06 0.03 -0.10 21 1 0.01 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 -0.04 22 1 0.03 0.06 0.01 0.01 -0.04 -0.02 0.07 -0.03 -0.06 23 6 0.01 -0.01 0.05 -0.04 0.03 -0.05 -0.02 -0.01 -0.06 24 6 0.01 -0.01 0.02 0.02 0.05 -0.08 -0.01 -0.01 -0.02 25 6 0.09 0.13 -0.03 -0.02 0.00 -0.05 0.03 -0.04 -0.02 26 6 0.05 0.01 0.00 -0.04 -0.02 0.01 0.02 -0.12 0.00 27 6 0.02 0.00 0.00 -0.03 0.00 0.01 0.01 -0.04 -0.09 28 1 0.08 -0.04 0.06 -0.13 0.07 -0.08 -0.03 0.06 -0.04 29 1 0.20 0.15 -0.18 -0.03 0.00 -0.01 0.09 -0.03 -0.03 30 1 -0.02 -0.03 -0.01 -0.10 -0.04 0.00 -0.05 -0.24 -0.05 31 1 0.02 0.00 -0.01 -0.04 -0.02 0.01 0.02 -0.06 -0.14 32 1 -0.02 -0.08 -0.07 0.01 0.10 -0.04 -0.05 0.02 -0.03 33 8 -0.05 -0.03 0.12 0.06 0.07 -0.15 0.00 0.00 -0.08 34 8 -0.01 -0.01 0.06 0.01 0.02 -0.09 -0.04 0.00 0.06 35 8 0.06 0.33 0.08 -0.06 -0.03 -0.10 0.00 0.01 -0.02 36 1 0.01 0.29 -0.09 -0.02 0.01 -0.05 0.00 0.02 -0.05 37 8 0.15 -0.07 0.09 -0.03 -0.04 0.08 0.07 -0.17 0.18 38 1 0.15 -0.02 0.10 -0.01 0.00 0.09 0.05 -0.01 0.19 39 6 -0.01 0.02 -0.02 -0.04 -0.01 0.01 -0.05 -0.12 0.08 40 8 -0.02 0.06 -0.07 -0.05 -0.02 0.04 -0.06 -0.12 0.09 41 8 -0.01 0.02 -0.04 -0.04 -0.03 0.04 -0.04 -0.23 0.23 42 6 -0.01 0.01 0.00 -0.05 0.05 -0.03 -0.08 0.03 -0.07 43 1 0.02 0.00 0.01 -0.09 0.10 -0.05 -0.16 0.04 -0.10 44 1 0.01 0.00 0.02 -0.09 0.06 -0.01 -0.16 0.06 -0.11 45 1 -0.07 0.00 0.02 0.01 0.04 -0.08 0.06 0.07 -0.12 46 6 0.00 -0.03 0.00 0.01 -0.12 -0.03 -0.02 0.01 0.03 47 6 0.04 0.01 0.06 0.06 0.00 0.07 -0.05 0.01 -0.03 48 6 -0.03 -0.14 -0.03 0.09 -0.03 0.02 -0.08 0.02 -0.01 49 6 -0.03 -0.10 0.00 0.09 -0.01 -0.03 -0.08 0.00 0.02 50 6 0.00 -0.04 0.00 0.05 -0.01 -0.04 -0.04 0.00 0.04 51 1 0.00 -0.03 0.01 0.11 -0.19 0.00 -0.04 0.02 0.01 52 1 -0.07 -0.24 0.00 0.09 -0.06 0.04 -0.08 0.04 -0.03 53 1 0.01 -0.09 0.01 0.14 0.01 -0.02 -0.11 0.00 0.02 54 1 0.01 -0.04 -0.02 0.09 0.01 -0.02 -0.04 0.00 0.05 55 1 0.17 -0.01 0.16 0.28 0.00 0.07 -0.09 0.01 -0.05 56 8 0.00 -0.02 0.02 -0.11 -0.19 -0.10 0.00 0.02 0.02 57 8 -0.03 0.21 0.06 -0.10 0.22 0.28 -0.02 -0.03 -0.09 58 1 0.02 0.27 0.08 -0.10 0.17 0.26 0.00 -0.02 -0.10 59 8 -0.02 -0.12 -0.22 0.09 -0.03 -0.03 -0.10 0.03 0.00 60 1 -0.03 -0.05 -0.20 0.05 0.00 0.05 -0.08 0.03 -0.03 61 8 -0.12 -0.07 0.00 0.06 0.03 -0.08 -0.07 -0.01 0.05 62 1 -0.14 -0.03 0.00 0.09 -0.02 -0.09 -0.09 0.01 0.05 63 6 -0.04 -0.04 -0.02 0.07 -0.05 -0.01 -0.01 0.01 0.04 64 8 -0.05 -0.04 -0.03 0.17 0.00 0.08 -0.03 0.00 0.02 65 8 -0.07 -0.04 -0.03 0.09 -0.04 -0.06 0.02 0.01 0.06 66 6 0.02 -0.04 0.00 -0.02 -0.01 0.07 -0.06 0.00 0.00 67 1 0.02 -0.06 0.00 -0.02 0.07 0.12 -0.07 0.00 -0.02 68 1 0.04 -0.08 0.00 -0.13 0.04 0.09 -0.07 0.03 -0.01 69 1 0.03 0.00 0.03 -0.06 -0.14 -0.02 -0.07 -0.02 -0.01 16 17 18 A A A Frequencies -- 116.8076 119.9840 127.3167 Red. masses -- 5.8881 5.6609 5.9555 Frc consts -- 0.0473 0.0480 0.0569 IR Inten -- 1.7107 9.3792 3.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 0.00 -0.02 0.02 0.01 0.03 0.05 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.02 0.01 0.07 0.01 3 6 -0.04 0.03 -0.02 0.00 -0.02 0.02 0.03 0.02 0.01 4 6 -0.04 0.05 0.01 0.00 0.00 0.00 0.03 0.01 0.04 5 6 -0.10 0.21 -0.12 0.01 -0.03 0.02 0.06 -0.11 0.15 6 1 -0.04 0.03 -0.03 0.01 -0.02 0.03 0.04 0.01 0.02 7 1 -0.03 -0.18 -0.03 -0.01 0.04 0.01 0.06 0.15 0.07 8 1 -0.14 0.31 -0.19 0.01 -0.04 0.03 0.11 -0.24 0.24 9 1 -0.04 -0.03 -0.05 -0.01 0.00 0.03 0.09 0.13 0.06 10 8 -0.01 -0.04 0.05 0.00 0.00 0.01 -0.07 0.17 -0.07 11 8 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.02 -0.01 12 8 -0.05 0.03 -0.01 -0.02 -0.02 0.01 0.04 0.01 -0.01 13 1 0.13 0.00 -0.21 -0.06 -0.01 0.05 -0.14 0.05 0.19 14 8 0.01 0.13 0.32 0.01 -0.02 -0.06 -0.02 -0.05 -0.14 15 1 0.02 -0.03 0.47 0.00 0.01 -0.08 0.00 0.05 -0.26 16 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.04 0.04 0.01 17 8 0.14 -0.08 0.00 0.01 0.01 0.00 0.20 -0.02 0.03 18 8 0.10 -0.09 -0.01 -0.02 0.01 -0.01 -0.03 0.07 -0.04 19 6 -0.04 0.03 0.01 0.02 0.01 0.01 0.01 0.07 0.01 20 1 -0.13 -0.02 0.07 0.03 0.01 0.02 -0.08 0.04 0.04 21 1 -0.03 0.15 -0.06 0.02 0.00 0.01 0.03 0.20 -0.06 22 1 -0.09 0.02 0.03 0.02 0.02 0.01 -0.04 0.03 0.04 23 6 0.00 -0.04 0.03 -0.03 0.01 -0.04 0.02 -0.05 0.07 24 6 -0.01 -0.05 0.01 -0.02 0.02 -0.05 -0.01 -0.08 0.05 25 6 0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.02 -0.04 0.04 26 6 0.01 0.02 -0.03 -0.04 0.00 -0.02 0.00 0.00 0.01 27 6 -0.01 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.01 28 1 0.05 -0.06 0.05 -0.06 0.02 -0.06 0.10 -0.07 0.10 29 1 0.01 0.01 -0.05 -0.02 0.01 -0.06 -0.03 -0.04 0.03 30 1 0.05 0.06 -0.01 -0.07 -0.01 -0.02 0.05 0.02 0.02 31 1 0.00 0.00 -0.01 -0.04 0.00 0.00 0.03 0.01 0.01 32 1 0.02 -0.10 -0.02 -0.03 0.03 -0.05 0.03 -0.13 0.05 33 8 -0.05 -0.07 0.08 0.00 0.02 -0.08 -0.06 -0.09 0.14 34 8 0.01 -0.04 -0.02 -0.02 0.02 -0.02 0.02 -0.06 -0.03 35 8 0.03 0.04 0.03 -0.05 0.02 -0.06 0.01 -0.03 0.07 36 1 0.02 0.03 0.01 -0.03 0.05 -0.05 0.01 -0.04 0.07 37 8 0.00 0.03 -0.12 -0.03 -0.01 0.02 -0.04 0.03 -0.05 38 1 -0.02 -0.02 -0.13 -0.02 0.00 0.02 -0.07 0.03 -0.06 39 6 -0.04 -0.02 -0.02 0.01 0.00 0.00 -0.05 -0.02 0.00 40 8 -0.07 0.04 -0.09 0.05 -0.08 0.07 -0.12 0.13 -0.13 41 8 -0.04 -0.05 -0.02 0.02 0.03 0.00 -0.06 -0.09 0.00 42 6 -0.06 0.00 -0.01 0.04 -0.05 -0.03 -0.10 0.06 0.05 43 1 -0.02 -0.01 0.00 -0.02 -0.06 -0.04 0.01 0.10 0.07 44 1 -0.04 -0.01 0.00 0.03 -0.04 -0.06 -0.07 0.03 0.15 45 1 -0.11 -0.01 0.01 0.09 -0.04 -0.05 -0.22 0.00 0.07 46 6 0.00 0.02 -0.01 -0.04 0.13 0.00 -0.01 -0.01 -0.03 47 6 0.03 0.00 0.03 -0.01 0.02 0.09 0.01 0.00 0.00 48 6 0.03 -0.03 0.01 0.00 -0.08 0.03 0.03 0.00 0.00 49 6 0.03 -0.02 0.00 0.01 -0.03 0.01 0.03 0.00 -0.02 50 6 0.00 -0.02 -0.01 -0.02 0.02 -0.02 -0.01 -0.03 -0.03 51 1 -0.03 0.05 -0.03 -0.10 0.18 -0.03 -0.01 0.00 -0.05 52 1 0.02 -0.05 0.02 -0.02 -0.16 0.07 0.04 0.01 0.00 53 1 0.05 -0.01 0.01 0.06 -0.03 0.00 0.04 0.01 -0.01 54 1 -0.02 -0.03 -0.03 -0.03 0.00 -0.08 -0.04 -0.04 -0.03 55 1 0.01 -0.01 0.06 -0.08 0.00 0.19 0.01 0.00 0.00 56 8 0.04 0.05 0.04 0.05 0.19 0.13 -0.01 0.00 -0.02 57 8 0.04 -0.01 0.01 0.05 -0.03 0.00 0.00 -0.01 0.03 58 1 0.02 0.04 0.04 0.00 0.11 0.09 -0.03 0.01 0.04 59 8 0.04 -0.03 -0.02 0.05 -0.09 -0.06 0.03 0.00 0.02 60 1 0.04 -0.03 0.00 0.04 -0.09 -0.04 0.02 0.00 0.04 61 8 0.02 0.00 -0.03 -0.04 -0.01 0.00 0.05 0.01 -0.06 62 1 0.02 -0.02 -0.04 -0.08 0.02 -0.01 0.08 -0.04 -0.07 63 6 0.01 0.00 0.00 -0.01 0.04 0.04 0.01 0.00 -0.03 64 8 0.07 -0.02 0.00 0.29 -0.05 0.08 0.11 0.00 0.02 65 8 0.00 -0.01 0.03 -0.15 -0.02 0.12 -0.03 -0.01 -0.04 66 6 0.00 -0.01 -0.06 -0.08 -0.02 -0.18 -0.06 0.00 -0.06 67 1 -0.04 -0.01 -0.09 -0.20 0.02 -0.27 -0.11 0.04 -0.09 68 1 0.02 0.04 -0.08 -0.13 0.25 -0.22 -0.09 0.10 -0.08 69 1 -0.02 -0.07 -0.05 -0.18 -0.31 -0.23 -0.11 -0.13 -0.08 19 20 21 A A A Frequencies -- 134.7945 143.9225 150.7477 Red. masses -- 4.8077 5.3378 5.3350 Frc consts -- 0.0515 0.0651 0.0714 IR Inten -- 1.6921 3.2572 0.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.04 0.00 0.03 0.02 -0.02 -0.04 2 6 -0.03 0.02 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.05 3 6 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.03 0.00 -0.05 4 6 -0.01 0.01 0.03 -0.03 0.00 0.02 0.04 -0.01 -0.04 5 6 -0.01 -0.03 0.08 -0.03 0.00 0.03 0.02 0.03 -0.07 6 1 0.00 -0.03 0.03 -0.01 -0.03 0.01 0.02 0.02 -0.07 7 1 0.01 0.07 0.04 -0.01 0.01 0.02 0.03 -0.03 -0.05 8 1 0.00 -0.08 0.12 -0.03 -0.01 0.04 0.00 0.08 -0.09 9 1 0.01 0.04 0.04 0.00 0.00 0.00 -0.04 -0.05 -0.07 10 8 -0.06 0.06 -0.01 -0.05 0.01 0.01 0.04 -0.07 -0.01 11 8 -0.03 -0.02 -0.02 -0.02 -0.04 -0.01 0.01 0.03 -0.01 12 8 -0.04 -0.03 -0.01 -0.06 -0.03 -0.01 0.10 0.02 -0.07 13 1 -0.11 0.00 0.04 -0.08 -0.01 -0.02 0.25 -0.03 -0.21 14 8 -0.02 -0.01 -0.04 -0.04 0.00 0.02 0.08 0.01 -0.02 15 1 -0.01 0.03 -0.09 -0.05 0.00 0.02 0.11 -0.02 -0.02 16 6 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 17 8 0.22 -0.07 0.05 0.15 -0.07 0.04 0.06 -0.09 -0.01 18 8 -0.06 0.03 -0.05 -0.06 0.01 -0.02 -0.06 0.04 -0.02 19 6 -0.05 0.11 0.06 -0.08 0.09 0.07 -0.17 0.04 -0.02 20 1 -0.18 0.04 0.16 -0.20 0.03 0.16 -0.30 -0.02 0.05 21 1 -0.03 0.29 -0.06 -0.06 0.25 -0.02 -0.15 0.21 -0.10 22 1 -0.13 0.10 0.10 -0.14 0.10 0.09 -0.23 0.01 0.01 23 6 -0.05 0.00 -0.05 -0.01 0.00 0.00 0.02 0.00 0.01 24 6 -0.01 0.02 -0.05 0.03 0.04 0.01 0.00 0.01 0.12 25 6 -0.01 0.02 -0.05 0.08 0.05 0.00 -0.02 -0.06 0.14 26 6 -0.02 0.00 -0.03 0.06 0.00 0.00 0.01 -0.05 0.06 27 6 -0.04 -0.02 -0.02 0.01 -0.02 0.00 0.02 0.00 -0.01 28 1 -0.09 0.01 -0.06 -0.03 -0.01 -0.01 0.06 -0.02 0.02 29 1 0.01 0.02 -0.07 0.11 0.05 -0.02 -0.02 -0.07 0.20 30 1 -0.03 0.02 -0.03 0.05 0.02 0.00 0.07 -0.11 0.04 31 1 -0.05 -0.03 -0.02 0.01 -0.03 -0.02 0.03 0.00 -0.03 32 1 -0.02 0.03 -0.05 0.01 0.03 -0.01 0.05 0.02 0.17 33 8 -0.01 0.02 -0.08 0.01 0.03 0.00 -0.02 0.01 0.08 34 8 -0.01 0.02 0.00 0.01 0.04 0.04 0.03 0.07 0.05 35 8 -0.03 0.05 -0.06 0.10 0.08 0.04 -0.02 -0.09 0.12 36 1 -0.01 0.07 -0.05 0.05 0.02 -0.02 0.00 -0.07 0.16 37 8 -0.01 -0.01 -0.06 0.12 -0.04 -0.01 -0.04 -0.02 0.06 38 1 -0.03 -0.02 -0.06 0.09 -0.04 -0.02 -0.07 0.00 0.05 39 6 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 40 8 0.02 -0.09 0.04 0.05 -0.11 0.13 0.03 -0.06 0.08 41 8 -0.01 0.01 -0.01 0.01 0.08 -0.08 0.02 0.02 0.00 42 6 0.00 -0.06 -0.08 0.02 0.00 -0.11 0.02 0.02 -0.05 43 1 -0.07 -0.14 -0.07 -0.13 0.02 -0.15 -0.06 0.01 -0.06 44 1 -0.01 -0.04 -0.18 -0.03 0.04 -0.19 -0.02 0.05 -0.11 45 1 0.07 0.00 -0.06 0.19 0.05 -0.18 0.12 0.07 -0.07 46 6 0.01 0.02 0.03 0.03 -0.05 -0.01 0.00 0.04 0.00 47 6 0.03 0.00 0.04 0.01 -0.01 -0.06 -0.05 0.00 -0.01 48 6 0.01 -0.04 0.02 -0.01 0.05 -0.01 -0.01 -0.01 -0.04 49 6 0.01 0.00 0.03 -0.01 -0.03 0.00 -0.01 0.10 0.00 50 6 0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.09 0.01 51 1 -0.01 0.03 0.02 0.06 -0.08 0.03 0.06 -0.01 0.04 52 1 -0.02 -0.09 0.02 0.04 0.14 -0.04 -0.10 -0.10 -0.04 53 1 0.04 0.02 0.04 -0.07 -0.08 -0.04 0.01 0.12 0.01 54 1 0.02 0.01 0.02 0.07 0.02 0.01 -0.02 0.09 0.03 55 1 0.03 0.00 0.08 0.02 0.00 -0.13 -0.02 0.00 0.00 56 8 0.04 0.04 0.05 0.00 -0.08 -0.06 -0.10 -0.02 -0.06 57 8 0.04 0.02 0.01 0.00 -0.02 -0.05 -0.09 0.02 0.06 58 1 0.05 0.04 0.02 0.03 -0.08 -0.09 -0.11 -0.01 0.05 59 8 0.06 -0.05 -0.05 -0.09 0.08 0.08 0.13 -0.06 -0.13 60 1 0.06 -0.06 -0.05 -0.07 0.10 0.04 0.12 -0.11 -0.11 61 8 -0.03 0.03 0.00 0.05 -0.09 0.10 -0.07 0.13 -0.03 62 1 -0.06 0.04 -0.01 0.03 -0.03 0.11 0.01 0.09 0.01 63 6 0.02 0.00 0.04 -0.01 -0.02 -0.05 -0.02 0.00 -0.01 64 8 -0.16 -0.02 -0.06 0.07 0.03 0.04 0.01 -0.02 -0.02 65 8 0.11 0.01 0.11 -0.08 -0.02 -0.15 -0.06 -0.01 0.01 66 6 0.18 -0.03 0.06 -0.17 0.03 -0.02 0.00 -0.02 -0.04 67 1 0.24 -0.12 0.07 -0.20 0.11 -0.01 0.03 -0.02 -0.01 68 1 0.27 -0.20 0.07 -0.25 0.13 -0.01 -0.04 -0.01 -0.02 69 1 0.25 0.22 0.14 -0.22 -0.14 -0.08 0.00 -0.03 -0.08 22 23 24 A A A Frequencies -- 154.8249 161.8472 168.1386 Red. masses -- 4.0617 4.7768 5.0174 Frc consts -- 0.0574 0.0737 0.0836 IR Inten -- 1.4850 3.4037 6.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.05 -0.01 -0.05 0.03 0.04 -0.03 2 6 0.01 0.01 0.02 0.05 0.00 0.03 0.06 -0.02 0.06 3 6 0.01 0.01 0.02 0.01 0.00 0.02 0.00 0.01 0.06 4 6 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.02 0.00 0.02 5 6 0.01 -0.01 0.04 0.03 0.00 -0.07 0.02 -0.02 0.00 6 1 0.00 0.02 0.02 -0.01 0.02 0.02 -0.03 0.04 0.04 7 1 0.01 0.03 0.02 -0.03 -0.04 -0.03 -0.02 -0.03 0.02 8 1 0.03 -0.04 0.06 0.02 0.00 -0.10 0.03 -0.08 0.01 9 1 0.04 0.04 0.04 0.03 -0.01 0.03 0.15 0.04 0.09 10 8 -0.02 0.06 -0.01 0.07 -0.01 -0.02 0.00 0.08 -0.05 11 8 0.00 -0.03 0.00 0.06 0.04 0.06 0.06 -0.10 0.05 12 8 0.01 0.03 0.05 0.03 0.02 0.06 -0.03 0.06 0.18 13 1 -0.07 0.04 0.16 0.09 -0.01 0.03 -0.17 0.06 0.39 14 8 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.08 -0.02 0.05 15 1 -0.02 0.02 0.00 -0.03 -0.03 0.03 -0.14 -0.01 0.09 16 6 0.01 0.02 0.00 0.01 0.01 -0.03 0.02 0.03 -0.02 17 8 -0.09 0.09 -0.02 -0.01 -0.07 -0.02 -0.02 -0.01 -0.02 18 8 0.08 -0.03 0.01 -0.03 0.08 0.01 0.03 0.05 0.01 19 6 0.15 -0.07 -0.04 -0.18 -0.01 -0.07 -0.07 -0.03 -0.09 20 1 0.28 0.00 -0.13 -0.29 -0.03 -0.07 -0.11 -0.02 -0.15 21 1 0.13 -0.24 0.05 -0.16 0.13 -0.11 -0.06 0.01 -0.09 22 1 0.20 -0.07 -0.06 -0.20 -0.08 -0.05 -0.07 -0.12 -0.08 23 6 -0.01 -0.03 0.03 0.05 0.00 0.01 0.00 -0.03 -0.01 24 6 -0.02 -0.03 0.05 0.00 -0.04 -0.02 0.04 0.01 -0.01 25 6 -0.01 -0.01 0.04 -0.03 0.00 -0.02 0.06 -0.02 -0.02 26 6 0.01 0.03 -0.01 -0.03 0.01 0.03 0.06 -0.01 -0.02 27 6 -0.01 -0.01 0.01 0.03 0.01 0.04 0.02 -0.08 0.04 28 1 0.03 -0.06 0.04 0.04 -0.01 0.01 -0.06 -0.02 -0.04 29 1 -0.02 -0.01 0.03 -0.01 0.00 -0.07 0.05 -0.02 0.01 30 1 0.07 0.09 0.01 -0.06 0.01 0.02 0.10 0.09 0.02 31 1 -0.01 -0.01 0.02 0.03 0.03 0.07 -0.01 -0.10 0.06 32 1 0.02 -0.06 0.05 -0.03 -0.01 -0.02 0.02 0.03 -0.02 33 8 -0.06 -0.04 0.09 0.07 -0.02 -0.02 0.06 0.02 -0.06 34 8 0.00 -0.01 0.00 -0.01 -0.12 -0.03 0.03 0.04 0.06 35 8 0.02 0.00 0.08 -0.06 0.06 -0.01 0.03 -0.04 -0.05 36 1 0.01 -0.02 0.07 -0.04 0.09 -0.05 0.06 -0.02 -0.01 37 8 -0.03 0.06 -0.13 -0.06 0.03 0.05 0.05 0.00 -0.17 38 1 -0.03 -0.02 -0.14 -0.08 0.05 0.04 0.01 -0.08 -0.19 39 6 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.02 40 8 -0.02 -0.13 0.15 -0.05 0.00 0.09 0.01 -0.01 -0.06 41 8 -0.04 0.04 -0.11 -0.01 -0.02 -0.09 0.01 -0.04 0.01 42 6 -0.06 0.06 -0.20 -0.06 0.19 -0.08 0.02 -0.08 0.05 43 1 -0.28 0.04 -0.25 -0.14 0.32 -0.14 0.09 -0.16 0.09 44 1 -0.15 0.11 -0.35 -0.17 0.22 -0.02 0.05 -0.09 0.02 45 1 0.20 0.15 -0.28 0.10 0.17 -0.19 -0.06 -0.06 0.13 46 6 0.00 0.01 -0.01 0.00 -0.06 0.03 0.02 -0.01 0.06 47 6 0.00 0.00 0.00 0.06 0.00 0.02 -0.02 0.01 -0.03 48 6 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.00 -0.04 49 6 0.01 0.02 0.00 0.00 -0.04 0.01 -0.03 0.08 0.03 50 6 -0.01 0.01 0.00 -0.01 -0.11 0.03 0.02 0.05 0.06 51 1 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.05 -0.02 0.10 52 1 -0.01 -0.02 0.00 0.02 0.00 0.02 -0.11 -0.07 -0.05 53 1 0.02 0.02 0.00 0.02 0.03 0.07 -0.04 0.11 0.05 54 1 -0.02 0.00 0.00 -0.02 -0.11 0.05 0.02 0.05 0.11 55 1 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.01 -0.03 56 8 -0.02 0.00 -0.02 0.11 0.01 0.09 0.00 -0.02 0.00 57 8 -0.01 0.00 0.03 0.09 0.03 -0.07 -0.02 0.04 -0.06 58 1 -0.03 0.00 0.03 0.13 0.08 -0.06 0.07 -0.03 -0.12 59 8 0.04 -0.02 -0.02 -0.07 0.00 0.03 0.06 -0.03 -0.13 60 1 0.03 -0.03 0.00 -0.06 0.04 0.02 0.07 -0.05 -0.17 61 8 0.01 0.02 -0.02 -0.02 0.02 -0.12 -0.08 0.10 0.00 62 1 0.03 0.00 -0.01 -0.02 -0.05 -0.16 -0.06 0.09 0.02 63 6 0.01 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.02 0.04 64 8 -0.01 -0.02 -0.03 -0.03 0.01 0.05 -0.03 0.01 0.07 65 8 0.03 0.00 0.02 0.03 -0.01 0.00 -0.08 -0.02 -0.01 66 6 0.04 -0.02 -0.02 -0.05 0.01 0.06 -0.11 0.01 0.07 67 1 0.04 -0.04 -0.03 -0.13 0.03 0.00 -0.11 0.04 0.09 68 1 0.05 -0.03 -0.03 0.04 0.02 0.03 -0.16 0.03 0.08 69 1 0.05 0.01 -0.02 -0.07 -0.02 0.15 -0.13 -0.05 0.03 25 26 27 A A A Frequencies -- 174.3580 186.4556 201.0786 Red. masses -- 4.9183 4.5267 1.0665 Frc consts -- 0.0881 0.0927 0.0254 IR Inten -- 12.8842 5.3239 0.0678 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 0.01 -0.02 0.03 0.00 0.00 0.00 2 6 0.06 -0.02 0.05 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.02 0.00 0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.00 -0.05 -0.01 -0.01 0.02 0.00 0.00 0.00 6 1 -0.02 0.04 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 7 1 -0.03 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.02 -0.07 -0.01 -0.03 0.01 0.00 0.00 0.00 9 1 0.09 0.01 0.08 0.02 -0.01 -0.06 0.00 0.00 0.00 10 8 0.05 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.06 -0.03 0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 12 8 0.03 0.06 0.16 -0.12 -0.05 -0.05 -0.01 0.00 0.00 13 1 -0.01 0.03 0.28 -0.20 0.01 -0.05 -0.02 0.00 0.01 14 8 0.00 -0.01 0.01 -0.11 -0.01 0.04 -0.01 0.00 0.00 15 1 -0.04 -0.02 0.06 -0.16 0.00 0.07 -0.01 0.00 0.00 16 6 0.02 0.02 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 17 8 -0.01 -0.05 -0.04 0.01 0.01 0.04 0.00 0.00 0.00 18 8 0.01 0.07 0.00 -0.03 0.01 0.03 0.00 0.00 0.00 19 6 -0.16 -0.02 -0.11 0.04 0.04 0.09 0.00 0.00 0.00 20 1 -0.28 -0.03 -0.15 0.09 0.02 0.14 0.01 0.00 0.01 21 1 -0.14 0.11 -0.12 0.03 0.00 0.07 0.00 0.00 0.00 22 1 -0.17 -0.13 -0.09 0.02 0.11 0.09 0.00 0.01 0.00 23 6 -0.01 -0.01 0.01 0.10 -0.02 0.02 0.00 0.00 0.00 24 6 0.00 0.00 -0.02 0.05 -0.04 -0.03 0.00 0.01 0.01 25 6 0.02 0.03 -0.02 0.07 -0.03 -0.04 0.00 0.00 0.01 26 6 0.01 0.00 0.00 0.08 -0.01 -0.01 0.01 0.00 0.00 27 6 0.00 -0.03 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 28 1 -0.02 -0.01 0.01 0.10 -0.03 0.01 0.00 0.00 -0.01 29 1 0.04 0.04 -0.05 0.04 -0.03 -0.01 0.01 0.00 0.01 30 1 -0.03 0.02 0.01 0.06 0.01 -0.01 0.01 0.00 0.00 31 1 -0.03 -0.05 0.06 0.10 0.01 -0.01 0.00 -0.01 0.00 32 1 0.00 -0.02 -0.04 0.01 -0.03 -0.06 0.00 0.01 0.01 33 8 -0.02 -0.01 0.01 0.09 -0.03 0.00 0.01 0.01 -0.01 34 8 -0.01 0.02 -0.03 0.02 -0.05 0.00 0.00 0.01 0.01 35 8 0.03 0.07 0.00 0.07 -0.09 -0.07 0.01 -0.01 0.01 36 1 -0.01 0.02 -0.06 0.07 -0.10 -0.05 0.00 -0.01 0.01 37 8 0.05 -0.04 0.01 0.09 -0.01 -0.01 0.01 0.00 -0.01 38 1 0.00 -0.02 -0.01 0.10 -0.02 -0.01 0.01 -0.01 -0.01 39 6 -0.01 -0.01 0.00 0.08 -0.01 -0.01 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.01 0.05 0.04 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.07 -0.04 -0.06 0.00 0.00 0.00 42 6 -0.01 -0.03 -0.01 0.02 0.22 0.02 0.00 0.00 0.00 43 1 -0.01 -0.06 0.00 0.04 0.50 -0.06 0.01 0.00 0.00 44 1 0.01 -0.03 -0.04 -0.08 0.22 0.27 0.00 0.00 0.01 45 1 -0.01 -0.02 0.00 0.09 0.10 -0.15 0.00 -0.01 0.00 46 6 -0.05 0.07 -0.07 -0.06 0.06 -0.01 0.00 0.00 0.00 47 6 -0.08 -0.01 0.01 -0.10 0.01 0.00 -0.01 0.00 0.00 48 6 -0.01 0.01 0.02 -0.06 0.00 -0.02 -0.01 0.00 0.00 49 6 -0.01 -0.06 -0.04 -0.04 0.02 -0.02 -0.01 0.00 0.00 50 6 -0.03 0.03 -0.08 -0.04 0.01 -0.01 0.00 0.00 0.00 51 1 -0.03 0.05 -0.08 -0.04 0.05 -0.01 0.01 -0.01 0.00 52 1 0.06 0.06 0.03 -0.06 -0.03 -0.01 0.00 0.01 0.00 53 1 -0.01 -0.13 -0.10 -0.04 0.03 -0.02 0.00 0.01 0.00 54 1 -0.04 0.02 -0.15 -0.09 -0.01 -0.04 0.00 0.01 0.00 55 1 -0.10 -0.01 0.01 -0.12 0.00 0.01 0.00 0.00 0.00 56 8 -0.11 0.04 -0.05 -0.09 0.04 -0.01 -0.01 -0.01 0.00 57 8 -0.09 -0.05 0.10 -0.10 -0.01 0.02 -0.02 0.00 0.01 58 1 -0.23 0.01 0.17 -0.16 0.03 0.05 -0.03 0.01 0.02 59 8 -0.08 0.03 0.10 -0.04 -0.01 -0.04 -0.02 0.00 0.01 60 1 -0.10 0.04 0.15 -0.05 -0.01 -0.02 -0.02 0.00 0.01 61 8 0.03 -0.12 0.07 -0.04 0.02 -0.04 -0.02 0.01 -0.01 62 1 -0.01 -0.03 0.09 -0.02 0.00 -0.03 -0.01 0.01 -0.01 63 6 0.01 0.04 -0.04 -0.02 0.02 0.03 0.01 0.00 -0.01 64 8 0.05 -0.02 -0.09 0.00 -0.02 -0.01 0.02 0.00 0.00 65 8 0.06 0.03 0.07 0.01 0.02 0.12 0.00 0.00 -0.01 66 6 0.15 -0.01 -0.11 0.04 -0.02 -0.02 0.03 0.00 0.00 67 1 0.23 -0.07 -0.07 0.12 -0.04 0.04 -0.40 0.03 -0.38 68 1 0.10 -0.04 -0.09 -0.04 -0.03 0.01 0.57 0.02 -0.17 69 1 0.19 0.07 -0.18 0.07 0.02 -0.10 -0.08 -0.06 0.57 28 29 30 A A A Frequencies -- 209.0776 211.5182 217.2622 Red. masses -- 1.4981 2.4083 5.8608 Frc consts -- 0.0386 0.0635 0.1630 IR Inten -- 0.2366 1.6241 5.0895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.07 -0.02 -0.01 -0.10 0.03 0.02 2 6 -0.02 -0.01 0.01 0.03 0.02 0.00 -0.03 -0.03 0.00 3 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 5 6 -0.02 0.01 0.01 0.04 -0.01 -0.02 -0.06 0.01 0.04 6 1 -0.01 0.02 -0.02 0.02 -0.03 0.03 -0.02 0.03 -0.05 7 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.02 0.02 8 1 -0.02 0.02 0.03 0.04 -0.03 -0.05 -0.05 0.02 0.09 9 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.01 10 8 -0.04 0.01 0.00 0.07 -0.02 0.00 -0.11 0.03 -0.01 11 8 -0.02 -0.04 -0.01 0.03 0.06 0.00 -0.04 -0.10 -0.01 12 8 0.05 0.03 0.04 -0.08 -0.04 -0.03 0.07 0.04 0.03 13 1 0.09 -0.01 0.05 -0.18 0.02 0.01 0.13 -0.01 0.05 14 8 0.06 0.01 -0.01 -0.08 -0.01 0.02 0.07 0.02 0.00 15 1 0.09 0.00 -0.02 -0.13 0.01 0.04 0.15 0.00 -0.05 16 6 -0.02 -0.01 -0.02 0.03 0.01 0.02 -0.05 -0.01 -0.01 17 8 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 18 8 0.00 -0.04 -0.03 0.00 0.06 0.05 -0.01 -0.09 -0.06 19 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.03 -0.01 -0.01 20 1 -0.06 0.00 -0.06 0.11 0.00 0.09 0.01 0.00 -0.05 21 1 0.00 0.03 0.02 -0.01 -0.07 -0.07 0.03 0.00 0.03 22 1 0.04 -0.06 -0.04 -0.08 0.09 0.05 0.07 -0.05 -0.03 23 6 -0.01 -0.01 0.02 0.00 0.01 -0.07 -0.02 0.01 -0.02 24 6 0.00 0.00 -0.02 -0.03 0.01 0.04 0.01 0.05 0.08 25 6 0.00 0.01 -0.03 -0.02 -0.01 0.05 0.01 -0.03 0.12 26 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.04 0.03 27 6 -0.02 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.06 0.02 28 1 -0.01 -0.01 0.02 0.01 0.01 -0.06 -0.14 0.04 -0.07 29 1 -0.01 0.01 -0.02 0.01 0.00 0.01 0.04 -0.03 0.14 30 1 -0.03 0.00 0.00 0.04 -0.02 -0.01 0.11 -0.01 0.04 31 1 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 -0.07 0.01 32 1 0.01 -0.03 -0.04 -0.01 0.04 0.08 -0.02 0.20 0.17 33 8 -0.03 -0.02 0.02 -0.01 0.02 -0.04 0.14 0.11 -0.13 34 8 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.05 35 8 -0.01 -0.02 -0.05 0.00 0.07 0.12 0.02 0.00 0.16 36 1 0.00 -0.01 -0.03 -0.01 0.06 0.07 0.01 0.00 0.11 37 8 0.01 -0.01 0.02 -0.04 0.01 -0.04 0.02 -0.03 -0.09 38 1 0.01 0.00 0.02 -0.06 -0.01 -0.05 0.01 -0.10 -0.10 39 6 0.01 0.02 0.01 -0.01 -0.03 -0.03 0.02 0.02 -0.01 40 8 0.02 0.01 0.00 0.00 -0.04 -0.03 0.04 0.01 -0.02 41 8 0.01 0.04 0.00 -0.01 -0.07 0.02 0.03 0.04 0.01 42 6 0.01 0.01 -0.03 0.00 -0.09 -0.03 0.05 0.02 0.04 43 1 -0.02 0.55 -0.20 -0.02 0.38 -0.18 0.10 0.14 0.02 44 1 0.07 -0.10 0.51 0.08 -0.20 0.45 0.04 0.01 0.18 45 1 -0.02 -0.38 -0.38 -0.07 -0.45 -0.34 0.01 -0.06 -0.01 46 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 47 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 0.05 48 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.04 -0.07 0.04 49 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.03 50 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.05 -0.01 51 1 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.04 52 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.04 0.00 0.04 53 1 -0.01 0.00 0.00 0.01 0.01 0.01 0.07 0.05 0.04 54 1 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 55 1 0.00 0.01 -0.01 0.02 0.00 0.00 0.04 -0.04 0.09 56 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.05 57 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 0.03 58 1 0.02 -0.03 -0.03 0.00 0.01 0.02 -0.08 0.21 0.14 59 8 0.02 0.00 -0.02 0.00 0.00 0.02 -0.16 -0.02 0.12 60 1 0.03 -0.01 -0.03 0.00 0.00 0.03 -0.18 0.03 0.16 61 8 0.01 -0.01 0.04 -0.01 0.01 0.00 -0.13 0.08 -0.21 62 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.09 -0.22 63 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.02 -0.04 64 8 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 -0.05 65 8 0.00 0.00 0.01 0.01 0.00 -0.03 0.02 0.02 -0.04 66 6 -0.01 0.00 0.02 0.01 0.01 -0.03 0.05 0.01 -0.08 67 1 -0.04 0.00 -0.01 0.05 -0.01 0.01 0.19 -0.03 0.02 68 1 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.12 0.02 -0.03 69 1 -0.02 -0.01 0.06 0.02 0.02 -0.08 0.09 0.04 -0.26 31 32 33 A A A Frequencies -- 232.9906 236.1661 238.3556 Red. masses -- 1.0857 3.5494 1.8491 Frc consts -- 0.0347 0.1166 0.0619 IR Inten -- 2.3085 24.9727 13.1156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.03 -0.01 0.04 -0.04 0.00 2 6 0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.04 -0.05 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.01 6 1 -0.01 0.01 -0.01 -0.02 -0.01 0.06 0.05 0.00 -0.09 7 1 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.06 -0.02 -0.01 8 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.01 9 1 0.01 0.01 0.01 0.03 0.04 0.01 -0.02 -0.05 -0.05 10 8 -0.01 0.01 -0.03 0.03 0.02 0.03 0.01 -0.04 -0.04 11 8 0.00 -0.01 0.00 0.02 0.01 0.05 0.00 -0.01 -0.05 12 8 0.01 0.01 0.01 0.00 -0.02 -0.06 -0.02 0.01 0.01 13 1 -0.02 0.01 0.08 0.44 -0.09 -0.61 -0.59 0.13 0.68 14 8 0.01 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.02 0.06 15 1 0.02 -0.01 0.01 -0.12 0.01 -0.01 0.06 0.00 0.02 16 6 0.00 -0.01 0.00 0.02 0.02 0.01 0.01 -0.02 0.00 17 8 0.01 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 18 8 -0.01 0.00 0.00 0.03 0.03 0.04 -0.02 0.00 -0.01 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 1 0.49 -0.04 0.30 -0.03 0.00 -0.02 -0.09 0.02 -0.03 21 1 -0.08 -0.35 -0.44 0.00 0.01 0.03 0.02 0.08 0.09 22 1 -0.42 0.37 0.15 0.02 -0.03 0.00 0.08 -0.04 -0.02 23 6 0.00 0.00 0.01 0.01 -0.02 0.05 0.00 0.01 0.01 24 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.03 0.01 -0.05 -0.01 0.00 -0.01 26 6 -0.01 -0.01 0.00 0.02 0.02 0.02 -0.01 0.00 -0.01 27 6 0.00 -0.01 0.01 0.02 -0.01 0.04 0.00 0.02 -0.03 28 1 0.00 0.00 0.01 0.04 -0.03 0.06 0.04 0.00 0.03 29 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.02 30 1 -0.01 0.00 0.00 0.01 0.06 0.03 -0.01 -0.04 -0.03 31 1 0.00 0.00 0.01 0.02 -0.01 0.04 0.00 0.02 -0.04 32 1 0.00 -0.01 -0.01 0.04 -0.08 -0.09 0.00 -0.03 -0.03 33 8 -0.01 0.00 0.01 -0.03 -0.04 0.08 -0.05 -0.01 0.05 34 8 0.00 0.01 0.00 0.03 0.05 0.08 -0.01 0.02 0.03 35 8 -0.02 0.00 -0.02 -0.05 -0.06 -0.17 -0.03 -0.05 -0.06 36 1 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.02 -0.01 37 8 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.01 0.00 0.04 38 1 -0.04 0.01 -0.01 -0.02 0.01 -0.05 0.07 -0.01 0.07 39 6 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 0.02 0.01 40 8 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 41 8 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.01 42 6 0.00 0.02 0.01 -0.03 -0.07 -0.04 0.00 0.01 0.00 43 1 0.01 0.01 0.01 -0.07 -0.04 -0.06 0.00 0.00 0.01 44 1 0.00 0.02 0.00 0.03 -0.09 -0.01 0.00 0.02 -0.02 45 1 0.01 0.02 0.01 -0.04 -0.11 -0.07 0.01 0.02 0.01 46 6 0.01 0.00 0.00 0.07 -0.01 0.02 0.03 -0.02 0.01 47 6 0.00 0.00 0.00 0.02 -0.03 0.03 0.02 -0.01 0.02 48 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 -0.02 0.02 49 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.01 0.00 0.02 50 6 0.00 0.00 0.00 0.04 0.03 0.04 0.01 0.00 0.02 51 1 0.01 0.00 0.00 0.10 -0.03 0.03 0.03 -0.02 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.02 0.03 0.05 0.02 0.02 0.03 54 1 0.01 0.00 0.01 0.06 0.04 0.07 0.02 0.01 0.04 55 1 0.01 0.00 0.00 0.07 -0.04 0.05 0.05 -0.02 0.03 56 8 0.00 0.00 0.00 0.03 -0.03 0.02 0.03 -0.02 0.01 57 8 0.00 0.00 0.00 0.01 0.03 0.03 0.02 0.02 0.01 58 1 0.00 0.00 0.00 0.00 0.08 0.06 0.02 0.04 0.02 59 8 0.00 0.00 0.01 -0.08 -0.02 0.09 -0.02 -0.01 0.04 60 1 0.00 0.00 0.01 -0.08 0.00 0.09 -0.02 -0.01 0.05 61 8 -0.01 0.00 0.01 -0.15 0.06 0.01 -0.06 0.04 -0.01 62 1 -0.01 0.01 0.01 -0.11 0.07 0.04 -0.04 0.02 0.00 63 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.02 0.00 -0.02 64 8 0.00 0.00 0.00 0.02 0.01 -0.05 0.01 0.00 -0.02 65 8 0.00 0.00 -0.01 0.00 0.01 -0.09 0.00 0.00 -0.05 66 6 0.00 0.00 -0.01 0.04 0.01 -0.10 0.02 0.01 -0.05 67 1 0.01 0.00 0.00 0.09 -0.02 -0.08 0.05 -0.01 -0.03 68 1 0.00 0.00 0.00 -0.01 0.04 -0.09 -0.01 0.02 -0.04 69 1 0.00 0.00 -0.01 0.06 0.03 -0.17 0.03 0.02 -0.08 34 35 36 A A A Frequencies -- 243.0203 268.5972 278.6145 Red. masses -- 5.2809 4.8938 4.0509 Frc consts -- 0.1838 0.2080 0.1853 IR Inten -- 3.3018 6.3817 4.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.01 -0.02 0.00 -0.03 -0.02 0.00 2 6 -0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.03 0.02 0.01 3 6 0.00 -0.01 0.02 -0.01 0.02 -0.06 -0.02 -0.01 0.02 4 6 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 5 6 -0.03 0.00 0.03 0.00 0.01 -0.01 -0.03 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 0.03 -0.09 -0.04 0.01 0.02 7 1 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.01 0.00 8 1 -0.03 0.01 0.05 0.00 0.00 0.01 -0.03 -0.01 0.01 9 1 -0.01 0.00 0.02 0.02 -0.02 -0.09 -0.05 0.02 0.03 10 8 -0.04 0.01 0.02 -0.03 -0.01 -0.04 -0.03 0.01 0.00 11 8 -0.02 -0.01 -0.01 0.01 -0.03 0.06 -0.01 0.08 0.02 12 8 0.01 0.01 0.04 0.06 0.02 -0.10 0.03 0.01 0.02 13 1 0.04 -0.01 0.02 -0.31 0.09 0.34 -0.09 0.02 0.20 14 8 0.03 0.00 0.00 0.02 0.02 0.02 0.07 0.01 0.01 15 1 0.05 0.00 -0.02 0.12 0.00 -0.03 0.15 -0.02 -0.03 16 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.00 -0.03 -0.04 -0.01 17 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 18 8 -0.01 -0.04 -0.03 -0.03 -0.03 -0.02 -0.04 -0.04 -0.04 19 6 0.02 -0.01 -0.01 0.03 0.01 0.04 0.00 0.00 0.03 20 1 -0.03 0.00 -0.07 0.03 0.00 0.06 0.04 -0.02 0.08 21 1 0.03 0.01 0.05 0.03 0.00 0.06 -0.01 -0.04 0.00 22 1 0.07 -0.07 -0.03 0.05 0.04 0.03 -0.03 0.06 0.03 23 6 0.07 -0.06 -0.08 0.07 -0.04 0.06 0.05 0.02 0.03 24 6 0.00 -0.04 0.00 0.12 0.02 0.01 0.01 -0.03 -0.02 25 6 -0.05 -0.02 -0.02 0.01 0.02 0.03 0.05 0.01 -0.04 26 6 -0.07 -0.03 -0.01 -0.01 0.03 0.07 0.05 0.08 0.02 27 6 0.00 -0.02 -0.02 0.06 -0.01 0.10 0.05 0.07 0.03 28 1 0.07 -0.11 -0.09 0.01 -0.04 0.04 0.00 0.06 0.02 29 1 0.03 -0.01 -0.12 0.04 0.02 0.01 -0.03 0.01 -0.06 30 1 -0.04 -0.03 -0.01 0.01 0.07 0.09 0.01 0.09 0.02 31 1 0.02 0.02 0.00 0.09 0.04 0.11 0.08 0.09 0.01 32 1 0.00 -0.03 0.01 0.16 0.02 0.05 -0.08 0.02 -0.05 33 8 0.04 -0.05 -0.06 0.14 0.02 0.02 0.11 0.00 -0.07 34 8 0.01 0.01 0.04 0.13 0.07 -0.05 -0.03 -0.11 0.05 35 8 -0.12 0.15 0.03 -0.09 0.07 -0.03 0.11 -0.02 0.00 36 1 -0.07 0.23 -0.02 -0.07 0.12 -0.07 0.08 -0.07 0.01 37 8 -0.15 0.03 -0.05 -0.12 0.13 0.02 0.01 0.12 0.10 38 1 -0.14 0.01 -0.05 -0.03 0.04 0.05 0.05 0.17 0.12 39 6 0.11 -0.07 -0.07 0.00 -0.06 0.00 -0.02 -0.02 0.01 40 8 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 41 8 0.10 -0.16 -0.06 -0.02 -0.10 -0.08 -0.04 -0.06 -0.06 42 6 0.06 0.19 0.09 -0.04 -0.12 -0.06 -0.06 -0.14 -0.07 43 1 0.19 0.16 0.13 -0.09 -0.11 -0.07 -0.15 -0.16 -0.08 44 1 -0.12 0.26 0.06 0.04 -0.15 -0.05 0.06 -0.18 -0.08 45 1 0.12 0.30 0.17 -0.07 -0.16 -0.08 -0.10 -0.19 -0.09 46 6 0.05 -0.02 0.02 0.04 0.07 0.00 -0.02 -0.04 0.03 47 6 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 48 6 0.00 0.03 0.02 0.01 -0.03 -0.04 -0.03 0.03 0.02 49 6 -0.02 0.03 0.07 0.04 -0.04 -0.07 -0.04 0.04 0.06 50 6 0.01 0.04 0.06 0.10 0.08 -0.06 -0.05 -0.07 0.07 51 1 0.08 -0.05 0.01 0.06 0.05 0.09 -0.01 -0.05 -0.02 52 1 -0.05 0.03 -0.01 0.10 0.00 -0.01 -0.09 -0.01 0.01 53 1 -0.05 0.00 0.04 0.05 -0.07 -0.11 -0.08 0.07 0.10 54 1 0.00 0.04 0.11 0.11 0.08 -0.11 -0.09 -0.08 0.11 55 1 0.03 0.01 -0.04 -0.05 -0.01 0.01 -0.02 0.02 -0.03 56 8 -0.01 -0.05 -0.03 -0.03 0.04 -0.01 -0.03 -0.05 0.01 57 8 -0.01 0.00 0.04 -0.03 -0.02 0.00 -0.04 0.00 0.02 58 1 0.04 -0.11 -0.03 -0.14 0.11 0.10 0.17 -0.31 -0.20 59 8 0.06 0.01 0.01 -0.11 0.02 0.00 0.04 0.01 -0.04 60 1 0.07 -0.03 -0.02 -0.11 0.09 0.01 0.10 -0.02 -0.16 61 8 -0.04 0.00 0.21 -0.04 -0.04 0.03 0.03 0.03 0.00 62 1 -0.16 0.17 0.23 -0.08 0.07 0.07 0.04 -0.03 -0.02 63 6 0.03 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.03 0.02 64 8 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.03 0.00 65 8 -0.02 0.02 -0.09 -0.01 -0.02 0.08 -0.02 0.04 -0.03 66 6 0.04 0.02 -0.12 -0.06 -0.03 0.12 0.07 0.05 -0.15 67 1 0.06 -0.03 -0.14 -0.08 0.05 0.15 0.09 -0.06 -0.20 68 1 0.04 0.08 -0.13 -0.07 -0.10 0.13 0.09 0.15 -0.17 69 1 0.05 0.04 -0.14 -0.07 -0.07 0.15 0.09 0.09 -0.18 37 38 39 A A A Frequencies -- 282.7651 290.3391 297.2435 Red. masses -- 4.4742 1.4055 3.9179 Frc consts -- 0.2108 0.0698 0.2040 IR Inten -- 8.1923 201.0925 7.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.00 0.00 -0.01 0.00 0.02 -0.13 2 6 -0.03 0.05 0.04 0.00 0.00 0.00 0.01 0.02 0.01 3 6 0.00 -0.02 0.08 0.00 0.00 -0.01 -0.03 -0.06 0.02 4 6 -0.01 -0.01 0.04 -0.01 0.00 -0.01 -0.06 -0.08 -0.07 5 6 -0.03 -0.02 0.05 0.00 0.00 -0.02 -0.05 0.01 -0.16 6 1 -0.02 -0.02 0.10 -0.01 0.00 -0.01 -0.12 0.00 0.03 7 1 -0.04 0.02 0.04 -0.01 -0.01 -0.01 -0.14 -0.15 -0.10 8 1 -0.03 -0.01 0.06 0.00 0.00 -0.02 -0.04 -0.05 -0.17 9 1 -0.14 0.03 0.12 0.02 0.00 -0.01 0.05 0.08 0.11 10 8 -0.02 0.01 0.06 0.00 0.01 -0.01 -0.02 0.11 -0.14 11 8 -0.04 0.17 -0.07 0.01 -0.02 0.02 0.01 0.03 0.00 12 8 -0.05 -0.01 0.15 0.02 0.00 -0.02 0.06 0.02 0.10 13 1 0.08 -0.04 -0.01 -0.01 0.00 0.03 0.17 -0.06 0.11 14 8 0.07 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.02 15 1 0.15 -0.01 -0.04 -0.02 -0.01 0.02 -0.06 -0.12 0.16 16 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.05 0.00 17 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.04 -0.07 0.01 18 8 -0.03 -0.06 -0.07 0.00 0.01 0.01 -0.03 0.03 0.09 19 6 -0.04 -0.03 -0.06 0.01 0.01 0.02 0.10 0.07 0.27 20 1 0.02 -0.02 -0.04 0.00 0.00 0.03 -0.03 0.00 0.38 21 1 -0.05 -0.07 -0.12 0.01 0.01 0.04 0.11 0.12 0.44 22 1 -0.10 -0.01 -0.03 0.03 0.02 0.01 0.29 0.21 0.16 23 6 0.05 0.02 -0.10 0.00 0.00 0.02 0.00 0.00 -0.03 24 6 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 25 6 0.03 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 26 6 0.03 0.05 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 27 6 0.00 0.10 -0.11 0.01 -0.01 0.02 -0.01 0.01 -0.02 28 1 0.16 -0.04 -0.07 -0.03 0.02 0.01 0.03 -0.02 -0.03 29 1 -0.02 0.02 0.02 0.00 0.00 -0.03 -0.02 0.00 0.01 30 1 0.04 -0.01 -0.06 -0.01 0.02 0.01 0.00 0.00 -0.02 31 1 0.03 0.12 -0.15 0.00 -0.01 0.03 -0.02 0.00 -0.02 32 1 0.04 -0.04 -0.02 -0.04 0.01 -0.02 0.01 -0.01 0.00 33 8 -0.08 -0.02 0.05 0.03 0.00 -0.03 -0.04 0.00 0.02 34 8 0.03 0.07 0.02 -0.02 -0.04 0.03 0.00 0.02 -0.01 35 8 0.10 -0.06 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 36 1 0.07 -0.12 0.03 0.00 0.00 -0.02 0.00 -0.02 0.02 37 8 0.03 0.05 0.05 0.00 0.01 0.00 0.01 -0.01 -0.01 38 1 -0.02 0.16 0.03 0.01 0.00 0.01 0.00 0.00 -0.02 39 6 0.04 -0.04 -0.08 -0.01 0.01 0.02 0.01 -0.01 -0.02 40 8 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 41 8 0.03 -0.16 -0.03 -0.01 0.02 0.00 0.01 -0.03 0.01 42 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 43 1 0.03 -0.01 0.02 -0.02 -0.02 -0.01 0.03 0.02 0.02 44 1 -0.03 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.03 0.01 45 1 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.02 46 6 0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 47 6 0.01 -0.01 -0.02 0.00 0.00 -0.05 0.01 0.00 0.01 48 6 0.00 -0.03 -0.02 -0.01 0.03 -0.03 0.00 -0.01 0.01 49 6 0.01 0.00 -0.04 -0.03 0.02 0.02 0.01 0.00 -0.01 50 6 0.03 0.04 -0.03 -0.03 -0.03 0.03 0.00 0.01 -0.01 51 1 0.02 0.04 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 52 1 0.03 0.00 -0.02 -0.05 0.04 -0.06 0.02 -0.01 0.01 53 1 0.03 -0.01 -0.04 -0.07 0.02 0.03 0.02 -0.01 -0.01 54 1 0.06 0.05 -0.04 -0.05 -0.03 0.05 0.01 0.02 -0.02 55 1 0.01 -0.02 0.02 -0.02 0.00 -0.06 0.02 0.00 0.02 56 8 0.03 0.03 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 57 8 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.01 0.01 0.00 58 1 -0.29 0.44 0.30 -0.50 0.62 0.47 0.09 -0.07 -0.07 59 8 -0.03 -0.02 0.03 0.07 0.00 -0.01 -0.01 -0.01 0.01 60 1 -0.12 -0.01 0.19 -0.07 -0.06 0.25 0.01 0.00 -0.01 61 8 -0.05 0.02 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.01 62 1 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 63 6 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 64 8 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.02 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 66 6 -0.04 -0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 0.02 67 1 -0.05 0.04 0.12 0.00 0.00 0.00 -0.01 0.01 0.02 68 1 -0.06 -0.09 0.10 -0.01 0.00 0.00 -0.01 -0.02 0.02 69 1 -0.05 -0.05 0.11 0.00 0.00 0.00 -0.01 -0.01 0.02 40 41 42 A A A Frequencies -- 312.7141 325.9944 336.0853 Red. masses -- 4.0904 4.6225 4.1286 Frc consts -- 0.2357 0.2894 0.2748 IR Inten -- 7.5534 7.7850 7.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.09 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 -0.06 0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.05 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.09 0.03 0.07 0.01 -0.01 -0.01 -0.01 0.00 0.01 7 1 -0.12 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.04 -0.02 -0.07 0.02 -0.01 0.01 -0.02 0.01 -0.01 9 1 -0.15 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.04 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 11 8 -0.04 0.21 0.16 -0.01 0.00 -0.03 0.00 0.00 0.02 12 8 0.09 0.01 -0.13 -0.03 0.00 0.04 0.01 0.00 -0.02 13 1 -0.33 0.09 0.37 0.06 -0.02 -0.07 -0.03 0.01 0.04 14 8 0.06 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.45 0.00 -0.30 -0.04 0.00 0.04 0.06 0.00 -0.06 16 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 23 6 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 24 6 0.00 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.06 -0.02 25 6 0.01 0.00 0.01 0.00 0.01 0.01 0.02 -0.03 -0.03 26 6 0.00 -0.02 0.05 0.00 -0.01 -0.01 0.02 0.01 0.00 27 6 -0.05 -0.02 0.06 0.00 0.01 -0.03 0.01 0.00 0.01 28 1 -0.02 -0.05 -0.02 0.02 0.00 0.00 -0.04 0.03 0.01 29 1 0.02 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 -0.08 30 1 0.02 0.10 0.09 0.01 -0.03 -0.01 0.00 0.02 0.00 31 1 -0.03 -0.04 0.01 0.00 0.01 -0.04 0.01 -0.01 0.01 32 1 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.07 -0.02 -0.03 33 8 -0.02 -0.01 0.01 -0.02 0.01 0.03 0.03 -0.03 -0.07 34 8 0.00 -0.01 0.02 0.00 0.01 0.06 -0.04 -0.04 0.07 35 8 -0.04 0.00 -0.04 -0.05 0.00 -0.03 0.05 0.00 0.01 36 1 -0.02 0.02 -0.05 -0.02 0.04 -0.03 0.04 -0.01 0.02 37 8 0.12 -0.12 -0.18 -0.01 0.00 -0.01 0.00 0.02 0.02 38 1 -0.05 -0.25 -0.26 -0.02 0.00 -0.01 0.01 0.03 0.02 39 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 40 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 41 8 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 42 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 43 1 0.04 0.04 0.02 0.01 0.01 0.01 -0.03 -0.02 -0.01 44 1 -0.03 0.04 0.03 0.00 0.01 0.01 0.01 -0.01 -0.03 45 1 0.02 0.04 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.04 -0.02 0.04 0.00 0.07 -0.10 47 6 0.00 0.00 0.00 0.04 0.03 0.02 0.00 0.05 0.06 48 6 0.00 0.01 0.00 0.03 0.06 0.00 -0.02 0.04 0.06 49 6 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.04 0.04 0.03 50 6 -0.01 -0.02 0.00 0.03 -0.03 0.04 -0.07 0.00 -0.01 51 1 -0.01 0.00 0.00 0.04 -0.02 0.04 -0.04 0.10 -0.17 52 1 0.00 0.00 0.00 0.05 0.02 0.03 -0.04 0.01 0.06 53 1 -0.01 0.00 0.01 0.01 0.01 0.05 -0.01 0.04 0.01 54 1 -0.01 -0.02 0.00 0.06 -0.02 0.04 -0.14 -0.02 0.00 55 1 -0.01 0.01 -0.01 -0.09 0.05 -0.12 -0.04 0.05 0.05 56 8 0.00 0.00 0.00 0.04 -0.01 0.04 0.01 0.11 0.04 57 8 0.00 -0.01 0.01 0.04 -0.22 0.20 0.02 -0.03 0.08 58 1 -0.01 -0.03 0.00 -0.34 -0.13 0.34 0.17 -0.33 -0.12 59 8 0.00 0.01 -0.02 -0.16 0.16 -0.25 0.02 0.04 -0.01 60 1 0.01 0.02 -0.03 -0.01 0.39 -0.50 0.09 0.03 -0.13 61 8 0.02 -0.01 -0.01 0.03 0.01 -0.06 -0.08 0.05 0.06 62 1 0.03 -0.03 -0.02 0.09 -0.10 -0.08 -0.08 0.08 0.08 63 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 -0.03 -0.15 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 -0.07 -0.18 65 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.04 -0.10 66 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.09 -0.13 0.16 67 1 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.12 0.15 0.30 68 1 0.00 0.01 -0.01 0.00 0.04 -0.03 -0.14 -0.37 0.23 69 1 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.13 -0.22 0.24 43 44 45 A A A Frequencies -- 340.2375 341.8186 348.9501 Red. masses -- 1.2166 5.1150 6.2148 Frc consts -- 0.0830 0.3521 0.4459 IR Inten -- 213.4514 10.7202 8.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.08 0.15 -0.04 -0.01 0.01 0.00 2 6 0.01 -0.02 -0.02 -0.03 -0.06 0.03 0.02 -0.04 -0.02 3 6 -0.02 0.00 -0.02 -0.02 -0.08 0.03 0.01 0.01 -0.03 4 6 -0.01 -0.01 0.01 -0.08 -0.09 0.02 0.02 0.02 -0.01 5 6 0.00 -0.01 -0.01 -0.14 0.09 -0.05 0.01 0.00 0.01 6 1 -0.01 0.00 -0.02 -0.09 -0.03 0.05 0.03 0.00 -0.05 7 1 0.03 -0.05 0.01 -0.12 -0.05 0.02 0.05 0.02 0.00 8 1 0.01 -0.04 -0.01 -0.21 0.26 -0.19 0.02 0.00 0.04 9 1 0.02 -0.01 -0.02 -0.05 -0.07 0.02 0.08 -0.02 -0.03 10 8 0.01 0.00 -0.02 -0.02 -0.07 0.12 -0.02 0.00 -0.03 11 8 0.01 -0.02 -0.01 -0.04 -0.06 -0.03 0.03 -0.08 0.02 12 8 -0.03 0.02 0.03 0.18 -0.06 -0.08 -0.01 0.01 -0.01 13 1 0.12 -0.02 -0.13 -0.27 -0.01 0.53 0.04 0.00 -0.07 14 8 -0.05 -0.02 0.06 -0.10 -0.12 -0.09 -0.03 0.01 0.01 15 1 0.73 0.03 -0.64 -0.08 -0.03 -0.21 -0.01 0.02 -0.01 16 6 0.01 0.01 0.00 0.02 0.13 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.06 0.02 0.02 0.01 0.00 0.01 18 8 0.01 0.02 0.02 0.15 0.11 0.13 -0.01 -0.02 -0.01 19 6 0.01 0.01 0.01 0.00 0.01 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.02 0.02 -0.06 0.01 0.00 -0.01 21 1 0.01 0.01 0.02 -0.01 0.01 -0.11 0.00 0.00 -0.01 22 1 0.02 0.01 0.01 -0.07 -0.01 -0.02 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.04 0.01 -0.02 24 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.15 0.08 25 6 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 0.12 0.05 26 6 0.00 0.00 0.00 -0.01 0.05 -0.01 -0.01 0.06 0.03 27 6 0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 0.00 0.05 28 1 0.00 0.01 0.00 -0.02 -0.05 -0.04 0.06 -0.10 -0.05 29 1 0.01 0.00 0.00 -0.03 0.03 -0.01 0.01 0.12 0.17 30 1 0.00 -0.01 -0.01 -0.04 0.03 -0.02 -0.02 0.08 0.04 31 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.02 0.11 32 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.17 0.17 -0.01 33 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.14 0.13 34 8 0.00 0.00 0.00 -0.01 0.03 0.00 -0.13 0.04 0.23 35 8 0.00 0.00 0.00 0.09 -0.02 0.01 -0.14 0.01 -0.15 36 1 0.00 0.00 0.00 0.05 -0.09 0.03 -0.12 0.04 -0.14 37 8 -0.02 0.01 0.01 -0.02 0.07 0.07 0.04 0.03 0.01 38 1 0.01 0.01 0.02 0.11 0.06 0.12 0.06 -0.02 0.01 39 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.04 -0.04 -0.09 40 8 0.00 0.00 0.00 0.02 -0.04 -0.02 0.03 -0.07 -0.02 41 8 0.00 0.01 0.00 0.02 -0.06 -0.02 0.03 -0.17 -0.05 42 6 0.00 0.00 0.00 0.03 0.03 0.02 0.05 -0.01 0.01 43 1 0.00 0.00 0.00 0.07 0.05 0.02 0.09 0.02 0.01 44 1 0.00 0.00 0.00 -0.03 0.04 0.04 -0.01 0.00 0.04 45 1 0.00 0.00 0.00 0.04 0.04 0.02 0.05 -0.01 0.01 46 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.01 -0.04 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 48 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 50 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.08 0.02 51 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.07 0.03 -0.11 52 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.02 0.00 53 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.03 0.03 54 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.07 -0.03 55 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 57 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 58 1 -0.01 0.02 0.01 -0.02 0.01 0.03 0.09 -0.08 -0.11 59 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.11 -0.01 0.03 60 1 0.00 0.00 0.01 -0.01 0.03 -0.04 0.07 -0.11 0.10 61 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.16 -0.07 -0.13 62 1 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.36 -0.38 -0.16 63 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.03 67 1 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.04 0.05 68 1 0.00 0.01 0.00 0.01 0.02 -0.02 -0.02 -0.08 0.04 69 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.04 0.06 46 47 48 A A A Frequencies -- 371.2997 372.7738 385.0746 Red. masses -- 6.2008 6.4761 7.6589 Frc consts -- 0.5037 0.5302 0.6691 IR Inten -- 31.6456 4.1566 3.3182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.05 0.02 0.01 -0.01 0.00 2 6 0.02 0.05 0.03 0.10 0.03 0.06 0.01 0.01 0.01 3 6 0.00 0.02 0.03 0.02 0.08 0.01 0.00 0.01 0.01 4 6 -0.01 0.00 0.00 0.01 0.08 -0.01 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 6 1 -0.01 0.01 0.07 0.04 0.04 0.06 0.00 0.01 0.02 7 1 -0.04 0.00 0.00 0.01 0.06 -0.02 -0.01 0.00 0.00 8 1 -0.01 0.00 -0.02 0.05 -0.04 0.05 0.01 -0.01 0.00 9 1 0.02 0.04 0.02 0.26 0.05 -0.02 0.02 0.02 0.01 10 8 0.02 0.02 0.04 0.02 0.07 0.01 0.01 0.01 0.01 11 8 0.01 0.02 0.02 0.12 -0.14 0.17 0.01 -0.01 0.01 12 8 0.01 -0.01 -0.03 0.03 0.01 -0.15 0.00 0.00 -0.02 13 1 -0.08 0.03 0.05 -0.11 0.09 -0.08 -0.02 0.01 -0.01 14 8 0.01 0.01 0.00 -0.04 0.08 0.04 0.00 0.01 0.00 15 1 -0.02 0.00 0.04 0.11 0.08 -0.08 0.02 0.01 -0.01 16 6 0.00 -0.02 -0.01 -0.02 -0.08 -0.02 0.00 -0.01 -0.01 17 8 -0.02 -0.02 -0.02 -0.06 -0.05 -0.03 -0.01 -0.01 -0.01 18 8 -0.02 -0.01 -0.02 -0.09 -0.07 -0.10 -0.01 0.00 -0.01 19 6 0.00 -0.01 0.02 -0.02 -0.02 0.05 0.00 0.00 0.01 20 1 0.00 -0.02 0.04 -0.01 -0.04 0.10 0.00 -0.01 0.02 21 1 0.00 -0.01 0.03 -0.02 -0.03 0.06 0.00 0.00 0.02 22 1 0.01 0.02 0.01 0.00 0.05 0.03 0.01 0.01 0.00 23 6 -0.07 -0.03 -0.03 -0.08 -0.03 -0.05 -0.04 -0.01 -0.02 24 6 0.06 -0.12 -0.04 -0.08 0.04 -0.06 0.04 0.03 -0.02 25 6 0.13 -0.11 -0.08 -0.01 0.06 -0.07 0.02 0.00 -0.01 26 6 0.04 -0.09 0.00 -0.04 0.08 0.00 -0.02 -0.02 0.00 27 6 0.00 -0.05 -0.04 -0.04 -0.07 0.12 -0.02 -0.02 -0.01 28 1 -0.09 0.04 -0.01 -0.11 -0.11 -0.10 -0.02 -0.03 -0.02 29 1 0.20 -0.10 -0.20 -0.09 0.05 -0.05 0.04 0.00 0.00 30 1 0.06 -0.10 0.00 -0.15 0.15 0.02 -0.02 -0.03 0.00 31 1 -0.03 -0.15 -0.10 -0.16 -0.15 0.23 -0.04 -0.05 -0.01 32 1 0.01 -0.16 -0.11 -0.06 -0.01 -0.08 0.10 -0.02 0.00 33 8 -0.07 -0.11 -0.11 -0.13 0.01 0.00 -0.06 0.00 0.02 34 8 0.03 0.08 0.31 -0.08 0.07 -0.09 0.07 0.04 -0.08 35 8 0.07 0.08 -0.03 0.21 -0.05 0.06 0.04 0.02 0.01 36 1 0.06 0.09 -0.13 0.11 -0.21 0.11 0.01 0.00 -0.07 37 8 -0.19 0.09 0.01 -0.04 0.08 0.09 -0.07 0.02 0.01 38 1 -0.12 0.10 0.05 0.06 0.09 0.13 -0.05 0.02 0.02 39 6 -0.04 0.01 0.03 0.00 -0.04 -0.08 -0.02 -0.01 -0.02 40 8 -0.01 0.00 -0.01 0.03 -0.10 -0.05 0.01 -0.04 -0.02 41 8 -0.01 0.13 0.06 0.01 -0.05 0.00 -0.01 0.03 0.03 42 6 -0.01 0.05 0.02 0.05 0.07 0.04 0.02 0.03 0.02 43 1 0.03 0.06 0.03 0.17 0.13 0.05 0.07 0.06 0.02 44 1 -0.05 0.07 0.02 -0.09 0.11 0.10 -0.04 0.04 0.05 45 1 0.01 0.07 0.03 0.08 0.10 0.06 0.03 0.04 0.02 46 6 0.06 0.07 0.01 -0.04 -0.03 -0.01 0.09 -0.05 0.10 47 6 0.01 -0.02 -0.04 0.06 0.00 0.01 -0.23 -0.04 0.09 48 6 0.02 -0.03 -0.03 0.02 -0.01 0.01 -0.15 0.01 0.06 49 6 0.02 -0.06 -0.01 0.00 0.01 0.01 -0.01 0.10 0.00 50 6 0.04 0.02 0.02 -0.04 0.03 -0.02 0.09 0.02 0.06 51 1 0.10 0.03 0.04 -0.06 -0.02 0.00 0.14 -0.09 0.07 52 1 0.04 0.01 -0.05 0.01 -0.01 0.00 -0.14 -0.12 0.14 53 1 0.00 -0.05 0.01 0.05 0.01 0.00 -0.07 0.11 0.02 54 1 0.04 0.01 -0.07 0.02 0.05 -0.01 0.16 0.07 0.18 55 1 0.03 -0.02 -0.01 0.06 0.00 0.01 -0.26 -0.04 0.07 56 8 -0.04 -0.01 -0.09 0.03 -0.01 -0.01 0.02 -0.03 0.32 57 8 -0.01 0.02 -0.02 0.07 -0.03 0.03 -0.22 0.06 -0.14 58 1 0.03 -0.03 -0.06 0.00 0.02 0.08 -0.15 0.32 -0.02 59 8 -0.01 -0.03 0.03 -0.03 0.01 -0.02 -0.07 -0.03 -0.06 60 1 -0.02 -0.03 0.06 -0.01 0.05 -0.05 0.01 -0.06 -0.21 61 8 0.09 -0.05 -0.13 -0.07 0.04 0.00 0.27 0.00 -0.01 62 1 0.41 -0.35 -0.08 -0.04 0.04 0.02 0.05 0.04 -0.15 63 6 0.00 0.04 0.02 -0.02 -0.02 0.01 0.07 -0.01 -0.04 64 8 -0.01 0.01 -0.01 -0.02 0.01 0.05 0.05 -0.04 -0.09 65 8 -0.06 0.01 0.08 0.02 -0.01 -0.02 0.07 0.00 -0.14 66 6 -0.02 0.01 0.01 0.01 0.02 -0.01 0.02 -0.07 -0.01 67 1 -0.03 0.03 0.01 0.02 -0.04 -0.04 0.04 0.00 0.05 68 1 -0.01 0.00 0.01 0.03 0.06 -0.03 -0.02 -0.13 0.02 69 1 -0.02 0.00 0.03 0.02 0.03 -0.03 0.02 -0.08 -0.02 49 50 51 A A A Frequencies -- 394.0824 437.8641 448.0652 Red. masses -- 5.3116 5.7221 5.8670 Frc consts -- 0.4860 0.6464 0.6940 IR Inten -- 7.9449 5.0431 5.8222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.02 0.11 -0.14 0.07 0.00 -0.06 0.08 2 6 0.16 0.08 0.09 0.03 0.14 0.06 0.07 -0.05 -0.02 3 6 0.14 0.02 0.08 -0.11 0.07 0.07 -0.08 -0.07 -0.04 4 6 0.05 0.03 0.01 -0.16 -0.08 -0.03 -0.12 -0.03 -0.05 5 6 -0.05 0.10 -0.01 -0.12 -0.12 -0.04 -0.13 0.02 -0.04 6 1 0.14 -0.04 0.22 -0.26 0.10 0.26 -0.16 -0.02 -0.02 7 1 0.06 0.02 0.01 -0.24 -0.09 -0.04 -0.12 -0.05 -0.06 8 1 -0.08 0.30 0.00 -0.10 -0.26 -0.09 -0.12 -0.05 -0.07 9 1 0.18 0.09 0.11 0.11 0.15 0.00 0.13 -0.02 -0.03 10 8 0.01 0.07 0.17 0.07 0.10 0.17 -0.04 0.01 -0.08 11 8 0.12 0.00 -0.07 -0.05 -0.17 -0.17 0.14 0.02 0.08 12 8 0.07 -0.08 -0.02 -0.03 0.05 -0.08 0.06 0.00 0.00 13 1 -0.25 0.05 0.20 -0.15 0.09 0.04 0.11 -0.08 0.09 14 8 -0.15 -0.04 -0.01 0.15 0.02 0.02 0.01 0.02 0.00 15 1 0.01 0.11 -0.30 0.24 -0.16 0.14 0.03 -0.06 0.06 16 6 -0.09 -0.03 -0.06 0.13 -0.07 -0.01 0.00 -0.01 0.12 17 8 -0.07 -0.11 -0.06 -0.04 0.00 -0.04 0.07 0.15 0.15 18 8 -0.06 -0.10 -0.11 0.00 0.10 0.02 -0.07 -0.06 0.00 19 6 -0.03 -0.04 0.09 -0.02 0.01 -0.02 0.00 0.00 -0.08 20 1 -0.04 -0.09 0.20 -0.01 0.00 0.00 0.05 0.09 -0.28 21 1 -0.02 -0.04 0.14 -0.02 0.00 -0.04 -0.01 -0.02 -0.16 22 1 0.03 0.10 0.05 -0.03 0.03 -0.02 -0.10 -0.22 -0.01 23 6 0.08 0.05 -0.02 0.02 -0.01 0.04 0.10 0.07 -0.06 24 6 0.00 0.01 0.03 0.00 0.07 0.03 -0.04 0.02 -0.04 25 6 -0.01 -0.03 0.03 0.02 0.01 0.01 0.03 -0.04 -0.05 26 6 0.03 -0.06 -0.05 0.03 -0.06 -0.07 -0.01 -0.12 -0.04 27 6 0.09 0.02 -0.10 0.05 -0.04 -0.07 0.10 -0.02 -0.02 28 1 0.16 0.07 0.02 0.04 0.02 0.06 0.17 0.00 -0.06 29 1 0.06 -0.03 0.06 0.10 0.01 0.10 0.14 -0.04 -0.01 30 1 0.08 -0.13 -0.08 0.05 -0.12 -0.09 -0.04 -0.14 -0.05 31 1 0.08 0.02 -0.09 0.09 0.00 -0.09 0.05 -0.07 0.01 32 1 0.01 0.02 0.05 -0.02 0.08 0.02 -0.04 0.00 -0.06 33 8 0.01 0.02 0.05 0.06 0.07 0.07 -0.05 0.00 0.04 34 8 0.00 -0.02 -0.02 -0.02 -0.01 -0.03 -0.06 0.10 -0.01 35 8 -0.10 0.01 -0.02 -0.01 0.01 -0.03 0.06 0.02 0.01 36 1 -0.04 0.10 -0.03 0.00 0.02 -0.04 0.04 0.01 -0.01 37 8 0.01 -0.05 -0.04 -0.06 0.00 0.01 -0.11 -0.07 -0.04 38 1 -0.05 0.00 -0.05 -0.12 0.19 0.01 -0.01 -0.14 0.00 39 6 0.00 0.05 0.01 -0.01 -0.01 0.01 0.07 0.11 -0.01 40 8 -0.02 0.06 0.05 0.00 -0.02 -0.01 -0.02 0.16 0.13 41 8 0.00 0.03 0.02 -0.01 0.02 0.00 0.06 -0.06 0.00 42 6 -0.04 -0.05 -0.02 0.01 0.00 0.00 -0.06 -0.06 -0.03 43 1 -0.13 -0.09 -0.03 0.03 0.01 0.00 -0.25 -0.16 -0.04 44 1 0.06 -0.08 -0.07 -0.01 0.00 0.01 0.18 -0.13 -0.13 45 1 -0.06 -0.07 -0.03 0.01 0.00 0.00 -0.09 -0.12 -0.06 46 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.05 -0.02 -0.01 47 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 48 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 49 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 50 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.02 51 1 -0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.06 -0.01 0.02 52 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.03 53 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.01 -0.02 54 1 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.03 0.07 -0.02 55 1 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.04 56 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 58 1 0.00 -0.01 -0.01 0.02 -0.06 -0.02 0.02 0.06 0.03 59 8 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.01 60 1 0.00 0.00 0.02 -0.03 0.00 0.10 0.01 0.00 -0.04 61 8 0.00 -0.01 0.02 -0.03 -0.01 0.00 0.02 0.00 -0.01 62 1 -0.06 0.04 0.00 -0.10 0.05 -0.01 0.08 -0.05 0.00 63 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.05 65 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 -0.05 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 -0.02 -0.01 0.02 -0.05 -0.04 68 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.04 -0.02 69 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.03 52 53 54 A A A Frequencies -- 454.3102 460.2179 464.0717 Red. masses -- 3.0837 5.5562 3.1954 Frc consts -- 0.3750 0.6934 0.4055 IR Inten -- 17.3497 3.1870 22.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.10 -0.13 0.08 0.02 -0.01 -0.01 2 6 -0.01 -0.01 -0.03 0.04 -0.01 0.05 -0.01 0.00 0.02 3 6 0.00 -0.01 -0.02 0.01 -0.09 0.05 0.01 0.02 0.02 4 6 0.03 -0.01 0.01 -0.08 0.05 -0.06 0.00 0.02 0.01 5 6 0.00 0.01 0.02 -0.04 0.10 -0.12 0.03 -0.01 0.00 6 1 0.01 0.00 -0.05 0.00 -0.10 0.09 0.02 0.01 0.01 7 1 0.05 -0.01 0.01 -0.18 0.01 -0.08 -0.01 0.02 0.00 8 1 0.00 0.04 0.03 -0.04 0.06 -0.17 0.03 -0.03 0.01 9 1 -0.04 -0.02 -0.03 0.05 0.04 0.15 0.00 0.00 0.02 10 8 -0.02 -0.03 -0.02 0.01 0.06 -0.08 0.01 0.01 0.01 11 8 0.02 0.08 0.04 0.01 -0.02 -0.05 -0.04 -0.07 -0.03 12 8 -0.02 0.01 0.02 0.14 -0.10 0.02 0.00 0.00 -0.02 13 1 0.01 0.00 0.00 0.15 -0.14 0.09 -0.01 0.01 -0.02 14 8 0.01 -0.03 -0.01 -0.12 0.09 0.01 -0.01 0.02 0.01 15 1 -0.05 -0.01 0.02 0.01 0.09 -0.10 0.03 0.02 -0.02 16 6 -0.03 0.02 0.00 0.04 -0.07 0.12 0.02 -0.01 -0.02 17 8 0.01 0.00 0.01 0.04 0.13 0.13 -0.02 -0.03 -0.03 18 8 0.01 -0.02 0.00 -0.10 -0.06 -0.05 0.01 0.02 0.00 19 6 0.01 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 20 1 0.01 0.00 0.00 0.03 0.08 -0.24 -0.01 -0.01 0.05 21 1 0.01 0.00 0.00 -0.02 -0.03 -0.13 0.00 0.01 0.03 22 1 0.00 -0.01 0.00 -0.09 -0.20 0.00 0.02 0.04 0.00 23 6 -0.01 -0.01 0.00 -0.05 0.00 -0.03 0.00 0.01 -0.01 24 6 0.03 0.05 0.01 0.03 -0.03 0.04 -0.01 -0.07 -0.02 25 6 0.08 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.02 0.00 26 6 0.04 -0.08 0.01 0.05 0.08 0.01 -0.03 0.07 0.01 27 6 0.05 -0.04 -0.02 -0.03 0.04 -0.04 -0.06 0.04 0.03 28 1 0.03 0.01 0.03 -0.04 0.03 -0.01 -0.05 -0.02 -0.05 29 1 0.17 0.00 0.06 -0.09 0.00 0.02 -0.16 -0.02 -0.09 30 1 0.05 -0.09 0.01 0.11 0.07 0.01 -0.03 0.10 0.02 31 1 0.06 -0.07 -0.07 -0.04 0.02 -0.04 -0.08 0.04 0.06 32 1 0.01 0.04 -0.02 0.05 -0.02 0.07 0.04 -0.08 0.01 33 8 0.01 0.04 0.06 -0.02 -0.02 -0.03 -0.04 -0.07 -0.09 34 8 0.01 -0.01 -0.02 0.06 -0.09 0.00 0.02 0.08 0.06 35 8 0.05 0.02 -0.03 -0.09 -0.01 -0.01 -0.04 -0.01 0.05 36 1 0.01 -0.03 -0.12 -0.05 0.05 -0.02 -0.06 -0.03 0.03 37 8 -0.09 0.02 -0.01 0.11 0.07 0.04 0.09 -0.01 0.01 38 1 0.03 -0.07 0.04 -0.10 0.24 -0.04 -0.07 0.08 -0.05 39 6 -0.05 -0.02 -0.02 -0.06 -0.03 -0.03 0.07 0.04 0.02 40 8 0.00 -0.08 -0.05 0.00 -0.10 -0.07 -0.01 0.11 0.08 41 8 -0.03 0.05 0.04 -0.04 0.06 0.04 0.05 -0.07 -0.05 42 6 0.02 0.02 0.01 0.02 0.03 0.02 -0.02 -0.02 -0.01 43 1 0.10 0.05 0.02 0.13 0.08 0.03 -0.14 -0.08 -0.02 44 1 -0.08 0.05 0.05 -0.11 0.07 0.07 0.11 -0.06 -0.07 45 1 0.03 0.05 0.03 0.04 0.07 0.04 -0.04 -0.06 -0.03 46 6 -0.04 -0.03 0.00 0.06 0.01 0.02 0.02 -0.01 0.03 47 6 -0.04 0.05 -0.01 -0.02 0.00 -0.03 -0.04 0.03 0.00 48 6 0.00 0.06 -0.02 0.01 0.02 -0.04 0.00 0.03 -0.02 49 6 -0.03 -0.03 -0.06 0.00 -0.02 -0.02 -0.01 -0.02 -0.06 50 6 0.01 -0.04 -0.04 0.05 -0.05 0.02 0.04 0.03 -0.02 51 1 -0.10 0.03 0.04 0.06 0.00 -0.01 0.00 0.02 0.09 52 1 0.05 0.03 0.02 0.05 0.03 -0.03 0.06 0.00 0.02 53 1 -0.07 -0.04 -0.07 -0.04 -0.01 0.00 -0.04 -0.05 -0.08 54 1 0.02 -0.03 -0.02 -0.01 -0.07 0.02 0.10 0.05 -0.03 55 1 -0.07 0.06 -0.06 -0.02 0.01 -0.06 -0.07 0.03 -0.04 56 8 0.05 0.05 0.06 0.02 -0.01 0.01 0.04 0.03 0.07 57 8 -0.05 -0.01 0.05 -0.05 0.01 0.02 -0.06 0.00 0.03 58 1 0.08 -0.32 -0.15 0.00 -0.15 -0.08 0.07 -0.27 -0.14 59 8 0.09 0.05 -0.04 0.03 0.02 -0.01 0.05 0.03 -0.05 60 1 -0.28 0.04 0.64 -0.12 0.02 0.27 -0.32 0.07 0.64 61 8 -0.09 -0.05 -0.02 -0.03 -0.02 0.00 -0.03 -0.04 -0.04 62 1 -0.17 0.06 -0.01 -0.15 0.09 -0.02 0.07 -0.08 0.00 63 6 -0.03 -0.05 0.01 0.03 0.03 0.01 -0.01 -0.04 0.02 64 8 -0.02 -0.01 0.08 0.01 0.01 -0.04 -0.02 -0.01 0.06 65 8 0.06 -0.02 -0.06 -0.04 0.01 0.04 0.04 -0.02 -0.05 66 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 67 1 0.02 -0.08 -0.06 -0.01 0.04 0.03 0.02 -0.07 -0.05 68 1 0.02 0.07 -0.04 -0.02 -0.03 0.02 0.02 0.06 -0.03 69 1 0.02 0.02 -0.05 -0.01 -0.01 0.02 0.02 0.02 -0.04 55 56 57 A A A Frequencies -- 478.6175 480.4635 494.8631 Red. masses -- 4.1566 3.9039 2.1607 Frc consts -- 0.5610 0.5310 0.3118 IR Inten -- 9.1970 7.7166 94.3449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.07 -0.02 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.06 0.04 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.03 -0.07 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.09 -0.07 0.06 0.00 0.02 -0.01 0.00 0.01 -0.01 6 1 -0.13 0.08 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.06 -0.07 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 8 1 -0.07 -0.10 0.08 0.00 0.03 -0.02 -0.01 0.02 -0.01 9 1 0.16 -0.02 -0.12 -0.02 0.01 0.02 0.00 0.01 -0.01 10 8 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.14 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.01 0.00 12 8 -0.07 0.08 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 13 1 -0.07 0.08 -0.03 0.00 -0.01 0.02 -0.01 0.00 0.01 14 8 0.09 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 15 1 0.04 -0.14 0.13 -0.01 0.01 -0.02 0.00 -0.01 0.00 16 6 -0.02 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 18 8 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 21 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 23 6 -0.03 0.06 -0.14 -0.02 -0.02 0.02 0.00 -0.01 0.03 24 6 -0.01 -0.05 0.03 0.01 -0.05 0.01 -0.01 -0.01 0.00 25 6 0.01 -0.06 0.06 0.03 -0.06 0.04 0.00 -0.02 0.00 26 6 0.11 0.06 0.05 0.09 0.02 0.05 0.02 0.00 0.00 27 6 0.03 0.01 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 28 1 0.02 0.00 -0.14 -0.04 0.05 0.03 0.00 0.03 0.04 29 1 -0.01 -0.06 0.01 0.02 -0.05 0.00 0.00 -0.02 0.00 30 1 0.17 0.05 0.06 0.16 0.05 0.06 0.04 0.01 0.01 31 1 -0.07 -0.15 -0.02 0.04 -0.03 -0.07 0.04 0.01 -0.01 32 1 0.05 -0.06 0.07 0.02 -0.04 0.02 -0.02 0.00 0.00 33 8 -0.13 -0.04 -0.05 0.00 -0.04 -0.05 0.02 -0.01 -0.01 34 8 0.03 -0.06 -0.03 0.00 0.06 0.03 -0.02 0.02 -0.01 35 8 -0.13 0.00 0.00 -0.09 0.01 0.00 -0.03 0.00 0.00 36 1 -0.03 0.15 0.00 -0.02 0.12 -0.02 0.04 0.09 0.08 37 8 0.10 0.13 0.02 0.07 0.07 0.02 0.02 0.01 0.01 38 1 0.59 -0.24 0.21 -0.08 0.17 -0.04 -0.11 0.11 -0.05 39 6 -0.01 0.05 -0.08 -0.02 -0.04 0.02 -0.01 -0.03 0.02 40 8 -0.01 -0.01 0.02 0.00 -0.05 -0.04 0.00 -0.03 -0.03 41 8 0.00 0.01 0.05 -0.02 0.03 0.00 -0.01 0.02 0.00 42 6 -0.02 0.00 0.01 0.01 0.02 0.00 0.01 0.01 0.00 43 1 -0.01 0.00 0.01 0.07 0.04 0.01 0.04 0.02 0.00 44 1 -0.02 0.01 0.00 -0.05 0.04 0.02 -0.03 0.02 0.02 45 1 -0.01 0.01 0.01 0.03 0.04 0.02 0.01 0.02 0.01 46 6 0.02 0.00 0.00 -0.11 0.02 -0.03 -0.06 0.00 -0.01 47 6 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.02 -0.02 0.06 48 6 0.01 0.00 -0.01 -0.01 -0.03 0.03 0.00 -0.05 0.06 49 6 0.01 -0.01 0.00 0.01 0.02 -0.02 0.04 0.03 0.07 50 6 0.01 -0.03 0.01 -0.05 0.07 -0.06 -0.04 0.04 0.00 51 1 0.02 -0.01 -0.02 -0.16 0.07 0.10 -0.04 -0.02 0.00 52 1 0.02 0.00 0.00 -0.02 -0.04 0.03 -0.03 -0.09 0.07 53 1 0.01 0.01 0.01 0.07 -0.01 -0.06 0.12 0.04 0.07 54 1 -0.03 -0.04 0.01 -0.06 0.06 -0.09 -0.04 0.04 0.00 55 1 0.00 -0.01 -0.02 -0.04 0.01 0.11 0.04 -0.03 0.08 56 8 0.00 -0.02 0.00 -0.03 0.11 -0.02 -0.08 -0.04 -0.03 57 8 -0.01 0.00 0.00 0.03 0.00 -0.02 0.09 -0.02 -0.06 58 1 0.00 -0.01 -0.01 -0.04 0.14 0.08 0.17 0.08 -0.02 59 8 0.00 0.01 -0.01 -0.03 -0.04 0.05 -0.06 -0.02 -0.11 60 1 -0.04 0.02 0.07 0.31 -0.09 -0.58 -0.49 0.20 0.69 61 8 0.01 0.00 0.02 0.03 0.01 0.01 0.07 0.06 0.04 62 1 -0.13 0.10 -0.02 0.09 -0.03 0.03 0.14 -0.03 0.03 63 6 0.01 0.02 0.00 -0.07 -0.13 0.01 -0.03 0.01 -0.02 64 8 0.01 0.00 -0.02 -0.05 -0.03 0.18 0.02 0.00 -0.02 65 8 -0.02 0.01 0.02 0.14 -0.05 -0.16 0.01 0.02 -0.01 66 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 -0.02 0.00 67 1 0.00 0.03 0.02 0.03 -0.20 -0.13 0.00 0.01 0.01 68 1 -0.01 -0.02 0.01 0.06 0.15 -0.08 0.00 -0.03 0.01 69 1 -0.01 0.00 0.01 0.05 0.03 -0.09 0.00 -0.02 0.01 58 59 60 A A A Frequencies -- 499.9556 513.0855 517.4468 Red. masses -- 1.3422 3.5282 5.1164 Frc consts -- 0.1977 0.5472 0.8071 IR Inten -- 147.1532 28.2870 19.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 -0.07 -0.04 0.02 0.00 0.02 0.00 3 6 0.00 -0.02 0.03 -0.01 -0.03 0.05 0.01 0.00 0.00 4 6 -0.03 0.04 0.01 -0.02 0.08 0.05 0.01 -0.01 -0.01 5 6 0.01 0.00 0.00 0.05 -0.02 0.03 0.00 0.01 -0.01 6 1 0.02 -0.03 0.03 0.06 -0.05 -0.02 0.00 0.00 0.01 7 1 -0.06 0.06 0.01 -0.08 0.13 0.05 0.00 -0.02 -0.01 8 1 0.02 -0.05 0.00 0.07 -0.09 0.04 -0.01 0.03 -0.02 9 1 -0.03 0.01 0.05 -0.11 -0.04 0.04 0.00 0.02 0.00 10 8 0.00 0.02 -0.01 -0.01 -0.04 -0.04 0.00 0.01 0.01 11 8 -0.03 0.01 -0.02 -0.08 -0.03 0.01 0.00 0.02 -0.01 12 8 0.04 -0.03 0.01 0.06 -0.05 0.00 0.00 0.00 0.01 13 1 0.08 -0.04 -0.03 0.08 -0.07 0.01 0.00 0.00 0.00 14 8 -0.03 0.06 0.00 -0.05 0.10 0.01 0.00 -0.01 0.00 15 1 -0.01 0.06 -0.02 -0.02 0.12 -0.03 0.00 -0.01 -0.01 16 6 0.03 -0.02 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.01 17 8 -0.02 -0.02 -0.02 -0.02 -0.05 -0.07 0.00 0.01 0.01 18 8 0.00 0.02 -0.01 0.03 0.05 0.03 -0.01 -0.01 -0.01 19 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.02 0.04 -0.01 -0.02 0.08 0.00 0.00 -0.01 21 1 -0.01 -0.01 0.00 0.02 0.03 0.04 -0.01 -0.01 -0.01 22 1 -0.02 0.05 0.00 0.06 0.08 -0.02 -0.02 -0.01 0.00 23 6 0.00 -0.01 0.01 -0.03 0.04 -0.09 0.00 -0.02 0.05 24 6 0.01 0.00 0.01 0.02 0.03 0.01 0.00 -0.03 -0.02 25 6 0.00 0.00 0.00 0.12 -0.05 0.05 -0.01 -0.04 0.00 26 6 0.00 -0.01 -0.01 0.11 -0.07 0.09 0.03 0.00 0.01 27 6 -0.02 0.01 -0.01 -0.01 -0.06 0.02 0.02 0.01 0.00 28 1 0.00 0.00 0.02 -0.03 -0.10 -0.14 -0.01 0.06 0.07 29 1 0.02 0.00 0.01 0.22 -0.04 0.09 0.00 -0.03 -0.03 30 1 -0.03 -0.06 -0.02 0.20 -0.01 0.12 0.04 0.00 0.01 31 1 0.00 0.01 -0.03 -0.03 -0.19 -0.12 0.05 0.02 -0.03 32 1 0.01 0.01 0.01 -0.01 0.03 -0.01 0.02 -0.04 -0.01 33 8 0.01 0.00 0.00 -0.08 0.04 0.01 0.01 -0.04 -0.03 34 8 0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.03 0.11 0.02 35 8 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 0.02 36 1 0.01 0.02 0.03 0.03 0.08 -0.17 -0.04 0.00 0.03 37 8 -0.04 0.02 -0.02 -0.03 0.07 0.01 0.02 0.02 0.00 38 1 0.74 -0.53 0.28 -0.35 0.27 -0.12 0.17 -0.09 0.06 39 6 0.00 -0.01 0.01 0.03 0.09 -0.08 0.00 -0.04 0.05 40 8 0.00 0.01 0.00 0.00 0.06 0.07 0.00 -0.01 -0.03 41 8 0.00 -0.01 -0.01 0.03 -0.05 0.01 -0.01 0.01 -0.02 42 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 43 1 0.00 0.00 0.00 -0.09 -0.05 -0.01 0.04 0.02 0.00 44 1 0.01 0.00 0.00 0.09 -0.05 -0.04 -0.02 0.02 0.01 45 1 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.02 0.02 0.00 46 6 -0.01 0.01 0.00 -0.06 -0.03 -0.03 -0.09 -0.13 -0.02 47 6 0.00 0.00 0.01 0.01 0.00 0.03 -0.03 0.02 0.11 48 6 0.00 -0.01 0.01 0.01 0.01 0.03 0.03 0.12 0.10 49 6 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.05 -0.09 50 6 -0.01 0.01 0.00 -0.02 -0.04 -0.02 0.02 -0.01 -0.10 51 1 -0.02 0.01 0.01 -0.05 -0.04 -0.04 0.03 -0.22 0.00 52 1 -0.01 -0.01 0.01 0.03 -0.01 0.04 0.15 0.06 0.20 53 1 0.02 0.00 0.01 0.04 0.03 0.01 -0.01 -0.13 -0.17 54 1 -0.02 0.00 0.00 -0.06 -0.06 -0.01 0.16 0.05 -0.07 55 1 0.00 0.00 0.02 0.01 0.00 0.02 -0.03 0.05 -0.02 56 8 -0.01 0.01 -0.01 -0.04 -0.04 0.00 -0.07 -0.18 0.16 57 8 0.01 0.00 -0.01 0.04 0.00 -0.03 0.08 -0.02 -0.12 58 1 0.02 0.01 0.00 0.03 0.10 0.03 0.04 0.37 0.11 59 8 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.13 0.15 -0.01 60 1 -0.05 0.02 0.06 0.01 0.03 -0.02 0.28 0.04 -0.29 61 8 0.01 0.01 0.01 0.00 0.01 0.02 -0.15 -0.05 -0.03 62 1 0.07 -0.04 0.03 -0.35 0.25 -0.08 0.21 -0.19 0.15 63 6 -0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.11 0.04 -0.07 64 8 0.00 0.00 0.01 0.02 0.01 -0.02 0.05 0.01 -0.06 65 8 0.01 0.00 -0.02 0.00 0.01 0.02 -0.01 0.04 0.09 66 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 67 1 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.06 0.02 68 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 61 62 63 A A A Frequencies -- 543.2424 550.0517 557.6421 Red. masses -- 3.6579 2.7602 2.4392 Frc consts -- 0.6360 0.4920 0.4469 IR Inten -- 10.2548 54.6497 61.2992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 2 6 0.05 -0.10 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 3 6 -0.06 -0.07 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 4 6 -0.11 0.07 0.02 -0.03 0.02 0.01 -0.01 0.00 -0.01 5 6 -0.07 -0.11 0.12 -0.02 -0.02 0.03 -0.02 -0.02 0.02 6 1 -0.06 -0.06 -0.05 -0.01 -0.02 0.00 -0.02 0.00 -0.01 7 1 -0.08 0.19 0.04 -0.02 0.05 0.01 0.01 0.01 0.00 8 1 -0.01 -0.32 0.18 -0.01 -0.07 0.04 -0.01 -0.05 0.03 9 1 0.05 -0.10 -0.03 0.00 -0.02 -0.01 0.04 -0.02 -0.01 10 8 -0.05 -0.06 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 11 8 0.11 0.04 0.03 0.03 0.04 0.00 0.04 0.00 0.00 12 8 0.07 -0.04 -0.01 0.02 -0.02 0.01 0.00 0.01 -0.01 13 1 0.10 -0.10 0.08 0.04 -0.04 0.02 0.01 0.00 0.00 14 8 -0.02 0.17 0.02 -0.01 0.04 0.00 0.00 0.02 0.00 15 1 0.02 0.07 0.09 0.01 0.02 0.01 0.02 -0.01 0.02 16 6 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.02 -0.06 -0.09 -0.01 -0.01 -0.02 0.00 0.00 -0.01 18 8 0.05 0.06 0.05 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.02 0.09 0.00 -0.01 0.02 0.00 0.00 0.00 21 1 0.02 0.04 0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.07 0.11 -0.03 0.01 0.02 0.00 0.01 0.01 0.00 23 6 0.07 0.01 -0.02 0.01 0.00 0.09 0.02 0.00 -0.02 24 6 0.00 -0.02 -0.01 -0.08 0.00 -0.01 -0.01 -0.01 0.03 25 6 -0.05 0.01 -0.02 0.00 -0.07 -0.01 -0.04 0.04 -0.02 26 6 -0.02 0.02 -0.07 0.05 -0.02 -0.02 -0.09 0.04 -0.05 27 6 0.07 0.04 -0.05 0.07 0.01 -0.01 -0.03 0.03 -0.01 28 1 0.13 0.04 0.02 -0.01 0.14 0.14 0.04 -0.02 -0.01 29 1 -0.08 0.01 -0.04 0.01 -0.07 0.00 -0.12 0.04 -0.04 30 1 -0.03 -0.01 -0.09 0.06 -0.03 -0.02 -0.12 0.01 -0.06 31 1 0.05 0.10 0.04 0.09 0.01 -0.04 -0.04 0.09 0.08 32 1 0.03 -0.02 0.01 -0.09 0.00 -0.01 -0.03 0.00 0.02 33 8 0.03 -0.01 0.02 0.00 -0.03 -0.03 0.03 0.00 0.01 34 8 0.01 0.02 -0.02 -0.10 0.12 0.01 0.01 -0.05 0.15 35 8 -0.02 0.00 0.02 -0.03 0.00 0.03 0.04 -0.02 0.00 36 1 0.00 0.01 0.16 -0.05 0.00 -0.20 0.00 -0.06 -0.06 37 8 0.03 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.05 0.00 38 1 -0.26 0.23 -0.10 0.07 0.00 0.02 0.00 -0.04 0.00 39 6 -0.04 -0.02 -0.02 -0.01 -0.06 0.10 -0.01 0.00 -0.02 40 8 -0.02 -0.06 -0.04 0.02 -0.01 -0.03 -0.01 -0.02 -0.01 41 8 -0.02 0.07 0.04 -0.03 -0.02 -0.05 0.00 0.02 0.02 42 6 -0.03 0.00 0.00 0.05 0.01 -0.01 -0.02 0.00 0.00 43 1 0.03 0.02 0.01 0.07 0.03 -0.01 0.00 0.00 0.00 44 1 -0.08 0.02 0.02 0.01 0.02 0.01 -0.03 0.00 0.00 45 1 -0.01 0.02 0.02 0.05 0.02 0.00 -0.01 0.00 0.00 46 6 0.02 0.01 0.02 0.02 -0.05 -0.03 -0.03 0.01 -0.01 47 6 -0.01 0.01 0.00 0.04 -0.02 -0.03 -0.04 -0.01 0.03 48 6 -0.01 0.01 0.00 -0.04 -0.01 -0.03 0.10 -0.02 0.01 49 6 -0.01 -0.01 0.02 -0.04 0.04 -0.05 0.12 -0.01 -0.05 50 6 0.01 0.02 0.01 -0.03 0.04 -0.02 0.06 -0.04 -0.02 51 1 0.03 0.01 0.02 0.00 -0.04 -0.06 -0.02 0.01 0.05 52 1 -0.01 0.01 0.00 -0.07 0.00 -0.05 0.22 -0.02 0.07 53 1 -0.03 -0.05 -0.01 -0.02 0.08 -0.03 0.17 0.05 -0.01 54 1 0.02 0.03 0.01 0.06 0.08 0.03 -0.01 -0.08 -0.09 55 1 -0.01 0.01 -0.01 0.07 -0.02 -0.04 -0.07 -0.01 0.05 56 8 0.00 0.00 0.00 0.08 -0.03 0.02 -0.07 0.01 0.00 57 8 -0.01 0.00 0.00 0.01 0.01 0.06 -0.02 0.01 -0.06 58 1 -0.01 0.00 -0.01 -0.01 -0.11 0.00 0.02 0.13 -0.01 59 8 0.01 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.04 -0.01 60 1 0.01 -0.01 -0.01 -0.03 -0.05 0.03 0.02 0.12 -0.05 61 8 -0.04 0.00 -0.01 0.09 -0.02 -0.02 0.02 0.02 0.01 62 1 0.43 -0.31 0.15 -0.64 0.43 -0.27 -0.62 0.51 -0.15 63 6 0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.01 -0.01 64 8 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.03 65 8 0.00 0.00 -0.01 -0.03 -0.02 0.06 0.03 0.01 -0.02 66 6 0.00 -0.01 0.00 0.00 0.04 0.01 0.00 -0.02 -0.01 67 1 0.00 -0.01 0.00 0.00 0.05 0.02 0.01 -0.04 -0.02 68 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 -0.01 69 1 0.00 -0.01 0.00 0.00 0.04 0.00 0.01 -0.01 -0.02 64 65 66 A A A Frequencies -- 594.1697 596.4677 603.9804 Red. masses -- 6.2865 3.6562 6.8807 Frc consts -- 1.3076 0.7664 1.4789 IR Inten -- 43.9514 82.0325 17.9552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.02 -0.01 -0.09 -0.24 0.16 2 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 3 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.17 -0.02 -0.13 4 6 -0.02 0.00 0.00 -0.02 0.00 0.01 0.16 0.00 -0.23 5 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.13 0.05 -0.02 6 1 -0.03 0.00 0.01 -0.02 0.00 0.01 0.19 -0.05 -0.12 7 1 -0.01 0.02 0.00 -0.02 0.01 0.01 0.33 -0.11 -0.22 8 1 0.00 -0.08 0.03 0.01 -0.04 0.00 -0.13 0.33 0.16 9 1 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.05 0.07 0.08 10 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.17 0.10 0.10 11 8 0.04 0.03 0.01 0.01 0.01 0.01 0.02 0.07 0.05 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.06 13 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 14 8 0.00 0.02 0.00 0.00 0.01 0.00 -0.05 -0.02 0.03 15 1 0.01 0.00 0.02 0.00 0.00 0.01 0.01 -0.03 0.00 16 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.08 -0.19 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.16 18 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.09 0.21 19 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.07 0.12 -0.15 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 -0.06 21 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.07 0.12 -0.12 22 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.08 0.17 -0.15 23 6 -0.10 0.07 0.10 -0.06 0.05 0.06 -0.03 0.02 0.02 24 6 -0.04 0.04 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.01 25 6 0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 0.01 0.01 26 6 0.05 -0.04 -0.02 0.04 -0.03 -0.01 -0.01 0.00 0.06 27 6 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.02 0.00 0.04 28 1 -0.13 0.27 0.15 -0.08 0.16 0.09 -0.06 0.04 0.01 29 1 0.06 -0.04 0.04 0.08 -0.01 0.03 0.01 0.01 0.00 30 1 0.06 -0.06 -0.03 0.05 -0.04 -0.01 -0.01 0.03 0.07 31 1 -0.03 -0.09 -0.08 -0.02 -0.08 -0.06 -0.03 -0.03 0.03 32 1 -0.02 0.03 -0.01 -0.08 0.04 -0.03 0.00 -0.01 -0.02 33 8 -0.08 0.01 -0.03 -0.05 0.03 -0.01 -0.03 0.00 -0.01 34 8 -0.01 -0.02 -0.09 -0.05 -0.04 0.03 0.00 -0.01 0.00 35 8 -0.01 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.01 36 1 0.06 0.08 0.04 0.16 0.19 0.33 0.00 -0.02 -0.02 37 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 38 1 -0.06 0.06 -0.02 -0.06 0.06 -0.02 -0.02 -0.10 -0.03 39 6 -0.03 -0.03 0.17 -0.02 0.00 0.09 -0.01 0.00 0.03 40 8 0.07 0.06 0.00 0.04 0.04 0.00 0.02 0.01 0.00 41 8 -0.10 -0.11 -0.12 -0.07 -0.08 -0.07 -0.03 -0.03 -0.02 42 6 0.16 0.02 -0.01 0.11 0.01 -0.01 0.04 0.00 0.00 43 1 0.14 0.02 -0.02 0.09 0.01 -0.01 0.03 0.01 0.00 44 1 0.15 0.02 -0.01 0.10 0.01 -0.01 0.03 0.01 0.00 45 1 0.14 0.01 -0.01 0.10 0.01 -0.01 0.03 0.00 0.00 46 6 0.08 0.12 0.14 -0.04 -0.04 -0.05 -0.01 0.00 0.00 47 6 -0.05 0.05 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 48 6 0.07 0.02 0.05 0.13 -0.05 -0.06 0.01 0.00 0.00 49 6 0.04 -0.15 0.12 0.15 0.01 -0.01 0.01 0.00 0.00 50 6 0.02 -0.01 0.12 0.02 -0.09 -0.03 0.00 -0.01 0.00 51 1 0.12 0.08 0.07 -0.10 0.01 -0.05 -0.01 0.00 0.00 52 1 0.12 0.03 0.08 0.20 0.00 -0.05 0.01 0.00 0.00 53 1 0.01 -0.09 0.18 0.18 0.01 -0.02 0.01 0.01 0.00 54 1 0.02 -0.03 -0.04 0.02 -0.09 -0.04 -0.01 -0.02 0.00 55 1 -0.11 0.05 0.03 -0.05 -0.07 -0.04 0.00 0.00 0.00 56 8 -0.15 0.04 -0.09 0.09 0.03 0.05 0.00 0.00 0.00 57 8 0.01 -0.01 -0.08 -0.15 0.02 -0.02 -0.01 0.00 0.00 58 1 0.01 0.16 0.01 -0.08 -0.07 -0.09 0.00 0.00 0.00 59 8 0.06 0.08 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 60 1 0.08 0.06 -0.02 -0.01 0.13 -0.05 0.00 0.01 0.00 61 8 -0.07 -0.09 -0.10 -0.03 0.12 0.09 0.00 0.01 0.01 62 1 -0.32 -0.02 -0.23 0.50 -0.13 0.32 0.03 0.00 0.02 63 6 0.14 0.06 0.14 -0.05 -0.02 -0.05 -0.01 0.00 0.00 64 8 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 65 8 -0.01 0.08 -0.12 0.01 -0.03 0.04 0.00 0.00 0.00 66 6 -0.01 -0.13 0.00 0.00 0.05 0.00 0.00 0.00 0.00 67 1 -0.02 -0.09 0.02 0.00 0.04 0.00 0.00 0.00 0.00 68 1 -0.02 -0.13 0.00 0.01 0.04 0.00 0.00 0.00 0.00 69 1 -0.01 -0.13 0.01 0.00 0.04 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 622.9833 643.5577 648.1319 Red. masses -- 5.1226 6.4748 7.1213 Frc consts -- 1.1714 1.5800 1.7625 IR Inten -- 29.8968 13.0079 16.5340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 -0.09 0.02 -0.23 0.00 0.00 0.00 2 6 0.09 -0.02 0.01 0.04 0.05 0.12 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.05 0.10 0.16 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 5 6 -0.03 -0.06 0.02 0.13 -0.14 -0.07 0.00 -0.01 0.00 6 1 -0.05 0.01 0.01 0.03 0.07 0.26 0.00 0.00 0.00 7 1 0.01 0.01 -0.04 -0.19 -0.01 -0.06 0.00 0.00 -0.01 8 1 0.01 -0.20 0.08 0.21 -0.33 0.08 0.00 -0.02 0.01 9 1 0.09 -0.03 0.01 -0.01 0.01 0.08 0.01 0.00 0.00 10 8 0.02 -0.01 0.01 0.03 -0.07 0.01 0.00 0.00 0.00 11 8 0.07 0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.01 12 8 0.00 0.01 -0.01 0.01 0.00 -0.04 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.15 0.14 -0.10 0.00 0.00 0.00 14 8 0.00 0.04 0.01 0.00 0.07 0.01 0.00 0.00 0.00 15 1 0.05 -0.04 0.05 0.10 -0.01 0.02 0.01 0.00 0.01 16 6 -0.03 0.03 0.00 -0.29 -0.06 0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.03 0.12 0.03 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 -0.02 -0.11 -0.13 0.27 0.00 0.00 0.00 19 6 -0.01 -0.01 0.02 0.10 0.15 -0.18 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.10 0.16 -0.23 0.00 0.00 0.00 21 1 -0.01 -0.02 0.01 0.09 0.13 -0.20 0.00 0.00 0.00 22 1 -0.01 -0.03 0.02 0.01 0.02 -0.12 0.00 0.00 0.00 23 6 -0.11 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.14 -0.02 0.04 -0.01 0.01 0.01 0.02 0.00 -0.01 25 6 0.02 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.07 0.02 0.02 0.01 -0.01 -0.03 0.00 0.00 0.01 27 6 -0.11 0.07 -0.06 -0.01 0.00 -0.03 0.00 0.01 0.00 28 1 -0.11 0.18 0.05 0.01 0.00 0.01 0.00 0.00 0.01 29 1 -0.03 0.07 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 30 1 -0.04 -0.06 -0.01 0.02 -0.03 -0.04 0.00 0.00 0.01 31 1 -0.18 0.02 0.00 0.00 0.01 -0.03 0.00 0.01 0.00 32 1 0.19 -0.03 0.06 -0.01 0.01 0.01 0.03 -0.01 -0.02 33 8 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 34 8 0.17 -0.11 0.05 -0.01 0.01 0.00 0.00 0.03 0.00 35 8 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 36 1 -0.19 -0.26 -0.34 0.02 0.03 0.03 -0.02 -0.01 -0.01 37 8 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.11 -0.07 -0.05 0.15 -0.05 0.07 0.00 -0.01 0.00 39 6 -0.05 0.03 0.09 0.01 -0.02 0.01 0.01 -0.01 0.01 40 8 0.05 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 -0.11 -0.09 -0.07 0.02 0.01 0.00 0.01 0.00 0.00 42 6 0.15 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 43 1 0.12 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 44 1 0.14 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 45 1 0.13 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 46 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.14 -0.06 0.11 47 6 0.02 0.03 0.05 0.00 0.00 0.00 0.08 0.03 -0.12 48 6 -0.14 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.17 49 6 -0.13 0.09 -0.07 0.00 0.00 0.00 -0.01 0.02 -0.01 50 6 0.01 0.02 -0.05 0.00 0.00 0.00 0.06 -0.01 0.05 51 1 0.00 -0.03 0.06 0.00 0.00 0.00 -0.16 -0.04 0.25 52 1 -0.22 -0.03 0.00 0.00 0.00 0.00 -0.06 0.05 -0.24 53 1 -0.17 0.04 -0.10 0.00 0.00 0.00 -0.12 0.05 0.03 54 1 -0.12 -0.02 0.06 0.01 0.01 0.00 0.11 0.01 0.08 55 1 0.09 0.03 0.05 0.00 0.00 0.00 0.10 0.03 -0.10 56 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.08 -0.03 0.01 57 8 0.12 -0.01 0.05 0.00 0.00 0.00 0.03 0.01 0.07 58 1 0.07 -0.01 0.06 0.00 0.00 0.00 -0.10 -0.21 -0.02 59 8 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.08 0.04 60 1 -0.04 -0.14 0.06 0.00 0.00 0.00 0.01 -0.12 -0.05 61 8 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.01 62 1 0.10 -0.03 0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 63 6 -0.09 -0.04 -0.07 0.00 0.00 0.00 -0.33 0.17 0.02 64 8 0.01 0.02 0.02 0.00 0.00 0.00 0.09 -0.09 0.00 65 8 0.03 -0.04 0.04 0.00 0.00 0.00 0.07 0.35 -0.06 66 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.30 0.01 67 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.14 0.07 68 1 0.01 0.07 -0.01 0.00 0.00 0.00 -0.02 -0.32 0.02 69 1 0.01 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.29 0.04 70 71 72 A A A Frequencies -- 669.9215 685.1957 694.6508 Red. masses -- 5.8532 5.6983 4.1362 Frc consts -- 1.5477 1.5762 1.1759 IR Inten -- 25.0392 30.2020 3.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.08 0.03 -0.07 0.11 0.00 0.00 0.00 2 6 -0.06 -0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 3 6 -0.06 0.06 0.12 -0.07 0.04 0.07 0.00 0.00 0.00 4 6 -0.01 0.01 0.23 -0.03 0.01 0.21 0.00 0.00 0.00 5 6 0.05 0.15 -0.01 0.00 0.13 0.03 0.00 0.00 0.00 6 1 -0.01 0.05 0.05 -0.05 0.05 0.01 0.00 0.00 0.00 7 1 -0.14 0.04 0.22 -0.07 0.05 0.22 0.00 0.00 0.00 8 1 -0.07 0.43 -0.22 -0.12 0.40 -0.17 0.00 0.00 0.00 9 1 -0.03 -0.03 -0.06 0.07 -0.06 -0.05 0.00 0.00 0.00 10 8 -0.03 -0.01 -0.11 -0.03 -0.01 -0.12 0.00 0.00 0.00 11 8 0.00 -0.06 0.02 0.11 0.02 0.05 0.00 -0.01 -0.01 12 8 -0.02 0.03 -0.04 -0.02 0.05 -0.05 0.00 0.00 0.00 13 1 -0.03 0.07 -0.10 -0.02 0.06 -0.08 0.00 0.00 0.00 14 8 0.03 -0.10 -0.03 0.03 -0.09 -0.03 0.00 0.00 0.00 15 1 -0.13 0.10 -0.10 -0.11 0.08 -0.09 0.00 0.00 0.00 16 6 -0.01 -0.07 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.04 -0.08 -0.01 -0.05 -0.08 0.00 0.00 0.00 18 8 -0.03 -0.01 0.07 -0.02 0.00 0.05 0.00 0.00 0.00 19 6 0.04 0.06 -0.06 0.03 0.05 -0.05 0.00 0.00 0.00 20 1 0.01 0.02 0.00 0.00 0.01 0.02 0.00 0.00 0.00 21 1 0.04 0.06 -0.03 0.03 0.05 -0.01 0.00 0.00 0.00 22 1 0.05 0.10 -0.07 0.06 0.10 -0.07 0.00 0.00 0.00 23 6 0.09 0.11 -0.03 -0.09 -0.06 0.00 0.02 0.01 0.00 24 6 -0.01 -0.07 -0.03 0.02 0.07 0.08 0.06 0.00 -0.04 25 6 -0.05 -0.08 -0.08 0.01 0.08 0.06 -0.01 -0.02 -0.02 26 6 -0.01 0.01 -0.08 0.02 0.00 -0.15 -0.03 0.01 0.01 27 6 0.11 0.03 0.02 -0.07 -0.04 -0.14 0.00 0.03 0.02 28 1 0.17 0.03 -0.02 -0.11 0.13 0.06 0.04 -0.02 0.00 29 1 -0.08 -0.08 -0.16 0.04 0.07 0.15 -0.06 -0.03 -0.04 30 1 -0.07 0.01 -0.08 0.06 -0.11 -0.19 -0.03 0.02 0.01 31 1 0.10 0.05 0.07 -0.15 -0.09 -0.06 0.01 0.05 0.04 32 1 0.00 -0.04 0.00 0.06 0.07 0.11 0.13 -0.05 -0.03 33 8 0.04 0.01 0.04 -0.06 0.01 -0.03 0.00 -0.02 0.01 34 8 0.02 -0.01 0.04 0.06 -0.04 0.00 0.06 0.07 -0.03 35 8 -0.02 0.00 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 36 1 -0.02 0.01 0.01 0.04 0.04 0.09 0.19 0.21 0.28 37 8 0.01 -0.02 0.00 0.00 0.03 0.02 0.00 -0.02 0.00 38 1 0.09 0.01 0.04 0.00 0.21 0.04 0.00 -0.04 -0.01 39 6 -0.14 0.18 -0.12 0.12 -0.19 0.18 -0.02 0.03 -0.03 40 8 0.05 -0.02 0.03 -0.03 0.05 -0.02 0.00 -0.01 0.00 41 8 -0.20 -0.07 0.04 0.15 0.05 -0.06 -0.03 -0.01 0.01 42 6 0.17 0.01 -0.01 -0.11 0.00 0.00 0.02 0.00 0.00 43 1 0.19 0.02 -0.01 -0.14 -0.02 0.00 0.03 0.01 0.00 44 1 0.10 0.03 0.01 -0.04 -0.03 -0.02 0.01 0.01 0.01 45 1 0.15 0.02 0.01 -0.10 -0.02 -0.01 0.02 0.00 0.00 46 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.06 -0.04 0.02 47 6 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.05 -0.06 48 6 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.01 0.06 49 6 -0.02 0.03 -0.06 -0.02 0.00 0.02 -0.01 -0.11 0.26 50 6 0.01 0.03 -0.02 0.02 -0.02 0.01 0.06 -0.02 0.10 51 1 0.06 -0.01 0.04 -0.02 0.01 0.05 -0.14 0.04 0.18 52 1 -0.01 -0.01 0.00 -0.05 0.00 -0.01 -0.16 0.03 -0.02 53 1 -0.03 0.00 -0.08 -0.04 0.01 0.03 -0.01 -0.02 0.35 54 1 -0.02 0.02 0.01 0.00 -0.03 0.02 0.18 0.01 0.03 55 1 0.02 0.01 0.02 0.00 0.02 0.00 -0.06 0.06 -0.11 56 8 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 0.05 -0.05 57 8 0.03 0.00 0.01 0.02 0.00 0.01 -0.05 0.00 -0.01 58 1 0.02 0.00 0.02 0.00 -0.01 0.01 -0.11 -0.04 -0.03 59 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 60 1 -0.01 -0.03 0.01 0.00 -0.04 0.00 0.04 -0.02 -0.03 61 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 62 1 0.04 0.01 0.04 -0.02 -0.02 -0.02 -0.36 -0.05 -0.31 63 6 0.00 0.01 0.01 -0.05 -0.02 -0.04 -0.20 -0.09 -0.16 64 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.07 0.03 -0.07 65 8 0.00 0.02 -0.01 0.02 -0.02 0.01 0.07 -0.08 0.05 66 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.12 0.01 67 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.15 0.02 68 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.06 0.02 69 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.10 0.02 73 74 75 A A A Frequencies -- 719.9186 741.9863 766.3967 Red. masses -- 1.8634 1.9892 5.7346 Frc consts -- 0.5690 0.6452 1.9845 IR Inten -- 23.5565 109.6209 0.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 0.00 0.02 0.01 -0.03 0.03 2 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.05 -0.02 0.02 3 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 4 6 0.02 0.00 -0.05 -0.02 0.00 0.03 -0.01 0.00 0.00 5 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 6 1 0.03 -0.01 -0.03 -0.03 0.01 0.02 -0.02 0.02 0.02 7 1 0.03 -0.02 -0.06 -0.02 0.02 0.04 0.01 0.00 0.00 8 1 0.04 -0.06 0.05 -0.03 0.05 -0.04 -0.04 0.08 -0.04 9 1 -0.05 0.01 0.03 0.05 0.00 -0.02 0.04 -0.02 0.03 10 8 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.00 -0.03 11 8 -0.02 0.02 0.06 0.01 -0.03 -0.06 0.03 0.03 -0.01 12 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 13 1 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.03 14 8 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 16 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.04 -0.01 17 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 21 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.01 22 1 -0.02 -0.02 0.02 0.01 0.02 -0.01 0.01 0.01 0.00 23 6 -0.04 -0.05 0.00 0.03 0.07 -0.01 -0.03 -0.11 -0.01 24 6 -0.02 0.01 0.04 0.01 0.00 -0.04 0.08 -0.06 0.11 25 6 -0.01 -0.01 -0.04 0.04 0.03 0.02 0.03 0.07 0.07 26 6 0.02 0.00 -0.14 -0.03 0.00 0.16 -0.02 0.02 -0.02 27 6 -0.02 -0.08 -0.02 0.00 0.10 0.04 -0.10 -0.02 -0.07 28 1 -0.04 -0.11 -0.02 0.03 0.12 0.01 0.00 -0.20 -0.03 29 1 -0.01 -0.02 -0.03 0.02 0.03 0.02 -0.02 0.08 0.04 30 1 -0.03 0.01 -0.14 -0.01 -0.01 0.16 0.03 -0.04 -0.05 31 1 -0.03 -0.09 -0.01 0.02 0.11 0.03 -0.12 0.00 -0.02 32 1 -0.01 0.02 0.06 0.00 -0.03 -0.08 0.13 -0.10 0.13 33 8 0.03 0.02 0.02 -0.04 -0.02 -0.02 0.09 -0.06 -0.01 34 8 0.03 -0.02 0.02 0.01 0.00 0.01 0.04 0.08 -0.02 35 8 -0.02 -0.01 -0.01 0.03 -0.01 -0.04 0.02 0.00 -0.06 36 1 0.37 0.43 0.68 0.39 0.38 0.66 0.06 0.04 0.03 37 8 0.02 0.03 0.02 -0.04 -0.05 -0.02 0.00 0.01 0.01 38 1 0.06 0.18 0.05 -0.12 -0.21 -0.07 -0.01 0.04 0.01 39 6 -0.01 0.03 -0.02 0.01 -0.03 0.03 -0.04 0.05 -0.04 40 8 0.01 0.03 0.03 0.00 -0.03 -0.03 0.01 0.04 0.04 41 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.06 -0.01 0.02 42 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 44 1 0.06 -0.01 -0.01 -0.07 0.01 0.01 0.11 -0.01 -0.02 45 1 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.05 -0.01 -0.01 46 6 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.04 -0.01 -0.17 47 6 -0.01 0.02 0.01 0.00 0.00 0.01 0.07 -0.19 -0.04 48 6 -0.05 0.02 -0.01 -0.03 0.01 0.00 -0.03 0.00 0.20 49 6 -0.03 0.03 -0.06 -0.01 0.02 -0.04 -0.02 -0.05 0.14 50 6 0.01 0.02 -0.02 -0.03 0.00 -0.03 -0.14 0.05 -0.12 51 1 0.05 -0.01 0.04 0.01 -0.01 -0.06 -0.06 0.00 -0.35 52 1 -0.06 0.00 -0.01 -0.04 0.00 0.00 -0.18 0.07 0.09 53 1 -0.02 0.00 -0.09 0.02 0.00 -0.06 0.21 -0.07 0.09 54 1 -0.02 0.01 0.01 -0.04 0.00 -0.01 -0.11 0.06 -0.20 55 1 0.02 0.02 0.00 0.02 0.01 -0.01 0.11 -0.18 -0.13 56 8 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.16 -0.04 -0.02 57 8 0.04 0.00 0.02 0.01 0.00 0.01 -0.13 0.01 -0.02 58 1 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.04 -0.04 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.09 -0.04 60 1 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.04 0.14 -0.03 61 8 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 62 1 -0.09 0.05 -0.03 -0.12 0.07 -0.04 -0.19 -0.03 -0.16 63 6 -0.01 0.00 0.00 0.03 0.01 0.02 0.04 0.08 0.05 64 8 0.00 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.01 0.08 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.09 0.00 66 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.11 0.00 67 1 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.16 -0.02 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 69 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.03 76 77 78 A A A Frequencies -- 769.7876 784.4534 792.1648 Red. masses -- 6.0630 5.4315 6.4795 Frc consts -- 2.1168 1.9693 2.3957 IR Inten -- 5.2101 14.0958 21.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.27 0.17 0.09 0.11 0.05 0.04 0.02 0.00 2 6 0.04 0.08 0.03 0.02 0.14 -0.19 -0.08 0.08 -0.08 3 6 0.01 0.00 0.01 -0.12 -0.15 -0.19 -0.05 -0.07 -0.09 4 6 -0.01 -0.03 -0.11 -0.04 0.00 0.09 0.01 0.00 0.00 5 6 0.03 -0.07 -0.01 -0.02 0.03 0.10 0.04 -0.01 0.02 6 1 -0.06 0.00 0.12 -0.14 -0.16 -0.15 -0.04 -0.08 -0.10 7 1 0.00 -0.01 -0.11 0.16 0.13 0.13 0.06 0.03 0.01 8 1 -0.19 0.54 -0.35 -0.12 0.13 -0.15 0.00 0.07 -0.07 9 1 0.04 0.08 0.05 0.12 0.18 -0.20 -0.03 0.11 -0.08 10 8 -0.04 0.02 -0.05 0.21 0.08 0.06 0.08 0.05 0.07 11 8 -0.01 0.00 0.00 0.01 0.01 -0.06 -0.04 -0.04 0.03 12 8 0.00 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.03 0.04 13 1 0.01 -0.01 -0.01 0.21 -0.27 0.28 0.11 -0.14 0.14 14 8 -0.01 0.04 0.01 0.00 0.02 -0.01 -0.01 0.02 0.00 15 1 0.10 -0.08 0.05 -0.06 0.05 0.00 -0.01 0.01 0.01 16 6 -0.33 0.37 -0.11 -0.12 -0.02 0.03 -0.06 0.02 0.00 17 8 0.06 -0.05 0.00 0.00 -0.07 -0.07 0.01 -0.02 -0.01 18 8 0.15 -0.04 0.00 -0.08 -0.09 0.07 -0.02 -0.04 0.02 19 6 -0.02 -0.06 0.05 0.05 0.07 -0.09 0.01 0.02 -0.02 20 1 -0.03 -0.08 0.11 0.02 0.04 -0.01 0.00 0.01 -0.01 21 1 -0.02 -0.03 0.09 0.05 0.08 -0.05 0.01 0.02 -0.01 22 1 0.03 0.04 0.02 0.06 0.12 -0.10 0.01 0.03 -0.03 23 6 -0.01 -0.01 0.01 -0.06 -0.12 0.01 -0.01 0.14 0.01 24 6 -0.01 0.00 -0.01 -0.03 -0.01 0.04 0.07 0.06 -0.15 25 6 -0.01 -0.01 -0.01 -0.02 0.08 0.03 -0.05 -0.16 -0.14 26 6 0.00 0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 -0.08 27 6 0.00 -0.02 0.00 -0.02 -0.10 0.03 0.09 0.00 0.09 28 1 -0.02 -0.03 0.00 -0.09 -0.23 -0.04 -0.10 0.26 0.01 29 1 -0.01 -0.01 -0.01 -0.05 0.08 0.02 -0.07 -0.17 -0.14 30 1 -0.01 0.01 0.00 -0.04 0.08 0.07 -0.10 0.08 -0.06 31 1 0.01 -0.03 -0.01 0.02 -0.10 -0.03 0.08 -0.03 0.08 32 1 -0.02 0.01 -0.01 -0.03 -0.03 0.03 0.07 0.13 -0.10 33 8 0.00 0.01 0.01 0.04 -0.04 -0.02 -0.12 0.15 0.06 34 8 -0.01 -0.01 0.00 -0.03 0.01 -0.01 0.08 -0.07 0.06 35 8 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 -0.01 0.11 36 1 -0.02 -0.01 -0.01 0.00 -0.04 0.07 -0.06 0.01 -0.10 37 8 0.01 0.01 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 38 1 0.04 -0.02 0.01 -0.02 -0.03 -0.01 0.08 0.06 0.03 39 6 0.00 0.01 -0.01 -0.02 0.04 -0.05 0.06 -0.06 0.06 40 8 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 41 8 0.00 0.00 0.00 -0.03 -0.01 0.02 0.08 0.00 -0.03 42 6 0.00 0.00 0.00 0.05 0.01 0.00 -0.08 -0.01 0.00 43 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 44 1 0.00 0.00 0.00 0.09 -0.01 -0.01 -0.12 0.00 0.02 45 1 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.06 0.01 0.01 46 6 0.00 0.00 0.03 -0.01 -0.01 0.04 0.11 0.08 -0.14 47 6 -0.01 0.03 0.01 -0.01 0.03 0.00 0.02 -0.11 0.02 48 6 0.01 0.00 -0.03 0.02 -0.01 -0.04 -0.11 0.02 0.17 49 6 0.00 0.01 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.05 50 6 0.02 0.00 0.02 0.00 0.02 0.03 0.06 -0.07 -0.11 51 1 0.01 0.00 0.06 -0.01 -0.01 0.06 0.13 0.06 -0.13 52 1 0.03 -0.01 -0.02 0.05 -0.01 -0.03 -0.22 0.02 0.11 53 1 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.03 54 1 0.02 0.00 0.03 0.02 0.03 0.04 -0.05 -0.12 -0.15 55 1 -0.02 0.03 0.02 -0.02 0.02 0.01 0.07 -0.10 -0.04 56 8 -0.02 0.01 0.00 -0.02 0.00 0.01 0.06 -0.02 -0.06 57 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 58 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.06 0.05 0.00 59 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 60 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 61 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 62 1 0.03 0.00 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.02 63 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.08 0.03 -0.04 64 8 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.03 -0.01 0.10 65 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 66 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 67 1 0.00 0.03 0.00 0.00 0.04 0.01 0.00 -0.18 -0.05 68 1 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 69 1 0.00 0.01 0.01 0.00 0.02 0.01 0.02 -0.05 -0.04 79 80 81 A A A Frequencies -- 811.8561 831.7214 836.5747 Red. masses -- 5.3303 4.4473 5.0826 Frc consts -- 2.0700 1.8126 2.0958 IR Inten -- 11.6598 16.4444 1.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.04 0.01 -0.01 2 6 0.03 -0.01 0.01 -0.06 0.02 -0.02 -0.13 -0.05 0.04 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.07 -0.08 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 -0.05 5 6 -0.02 0.01 0.01 0.04 -0.01 -0.02 0.11 0.01 -0.01 6 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.07 -0.04 -0.19 7 1 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.07 -0.02 -0.05 8 1 -0.02 0.00 0.00 0.04 0.02 -0.01 0.11 0.06 -0.01 9 1 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.06 0.02 0.13 10 8 0.01 0.00 -0.01 -0.01 0.01 0.03 0.03 0.09 0.10 11 8 0.02 0.02 -0.01 -0.02 -0.03 0.03 -0.03 -0.08 0.09 12 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 13 1 -0.01 0.01 0.00 0.02 -0.03 0.02 0.11 -0.11 0.11 14 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 17 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 19 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 -0.01 22 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 23 6 -0.04 -0.06 0.03 0.09 0.01 -0.07 0.06 0.15 -0.07 24 6 0.19 0.05 -0.16 -0.14 -0.01 0.14 0.04 -0.07 0.19 25 6 0.00 -0.05 -0.02 -0.02 0.10 0.06 0.05 -0.08 0.01 26 6 -0.02 0.01 -0.03 0.01 0.00 0.00 -0.02 0.02 -0.13 27 6 -0.07 -0.01 -0.03 0.09 -0.01 0.01 0.01 0.12 0.02 28 1 -0.03 -0.11 0.01 0.11 0.07 -0.03 0.08 0.27 -0.01 29 1 -0.07 -0.07 0.01 0.03 0.11 0.07 0.10 -0.07 -0.10 30 1 0.02 0.00 -0.04 -0.01 0.00 0.00 -0.02 -0.07 -0.17 31 1 -0.07 0.00 -0.02 0.11 0.02 0.04 -0.05 0.18 0.20 32 1 0.22 -0.02 -0.20 -0.09 -0.02 0.19 0.16 -0.01 0.34 33 8 0.02 0.02 0.05 -0.04 -0.07 -0.08 -0.04 0.02 -0.02 34 8 0.04 0.11 0.05 -0.03 -0.01 -0.01 0.09 0.03 -0.01 35 8 -0.05 -0.03 0.10 0.04 0.02 -0.09 0.03 0.02 -0.07 36 1 0.00 0.06 0.03 -0.03 -0.10 -0.05 0.07 0.09 -0.12 37 8 0.02 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.05 -0.01 38 1 0.03 0.04 0.01 0.00 0.00 0.00 0.05 0.12 0.04 39 6 0.00 0.02 -0.03 -0.02 -0.02 0.05 0.01 -0.03 0.07 40 8 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.03 -0.04 41 8 0.00 -0.01 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 42 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 43 1 -0.02 -0.01 0.00 0.03 0.00 0.00 0.03 0.02 0.00 44 1 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.08 0.01 0.02 45 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.02 0.02 0.01 46 6 -0.16 -0.14 -0.07 0.10 -0.01 0.00 -0.18 -0.09 0.02 47 6 -0.07 0.23 -0.03 -0.07 0.23 -0.04 0.02 0.03 -0.04 48 6 -0.04 0.02 0.01 -0.10 0.03 0.19 0.07 -0.02 -0.06 49 6 0.05 -0.04 0.02 0.05 -0.05 0.00 0.02 -0.02 0.02 50 6 0.01 -0.21 -0.06 0.11 -0.06 -0.11 -0.12 0.08 0.03 51 1 -0.24 -0.10 -0.36 0.15 -0.05 0.09 -0.22 -0.07 -0.08 52 1 -0.03 -0.10 0.08 -0.10 -0.16 0.30 0.08 0.01 -0.07 53 1 0.04 0.05 0.09 0.22 -0.05 -0.03 0.04 -0.03 0.01 54 1 0.19 -0.15 -0.10 0.18 -0.04 -0.19 -0.12 0.08 0.05 55 1 -0.11 0.27 -0.18 -0.10 0.29 -0.33 0.00 0.03 -0.04 56 8 -0.02 0.02 -0.01 0.04 -0.02 -0.08 0.01 -0.01 0.05 57 8 0.05 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 58 1 -0.18 -0.13 0.00 -0.25 -0.12 -0.01 -0.06 -0.04 -0.02 59 8 -0.03 -0.10 0.02 -0.02 -0.10 -0.01 -0.01 -0.01 0.01 60 1 -0.02 -0.14 -0.01 -0.03 -0.12 0.02 0.02 0.04 -0.03 61 8 0.02 0.08 0.05 0.00 0.06 0.03 -0.01 -0.02 -0.01 62 1 -0.06 0.08 0.00 0.09 0.01 0.06 -0.02 -0.03 -0.03 63 6 0.21 0.05 0.11 -0.03 0.02 -0.02 0.11 0.00 0.07 64 8 -0.03 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.06 65 8 -0.06 0.01 -0.01 0.00 0.03 0.02 -0.02 -0.01 -0.02 66 6 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 67 1 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.00 0.09 0.03 68 1 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 69 1 -0.01 -0.03 0.01 0.00 -0.03 0.00 -0.01 0.01 0.01 82 83 84 A A A Frequencies -- 846.5171 855.6840 864.3704 Red. masses -- 4.9930 1.6903 3.6668 Frc consts -- 2.1081 0.7292 1.6141 IR Inten -- 8.1796 9.4431 1.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.05 0.03 -0.07 0.02 0.04 -0.01 2 6 -0.11 0.06 -0.05 0.02 0.05 -0.02 -0.02 -0.15 0.15 3 6 -0.01 0.01 0.02 0.02 0.02 0.01 -0.11 -0.09 -0.06 4 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.06 5 6 0.07 -0.03 -0.03 0.02 -0.15 0.08 0.10 -0.03 0.05 6 1 0.03 -0.03 0.01 0.00 0.00 0.07 -0.15 0.00 -0.17 7 1 -0.07 -0.02 -0.02 0.02 0.08 0.02 0.13 0.02 -0.04 8 1 0.03 0.11 -0.07 -0.32 0.76 -0.48 -0.05 0.42 -0.19 9 1 -0.08 0.04 -0.12 0.02 0.03 -0.05 0.00 -0.06 0.35 10 8 -0.03 0.01 0.05 -0.02 -0.02 -0.03 0.02 0.08 0.04 11 8 -0.02 -0.05 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 12 8 0.01 -0.03 0.03 0.00 -0.01 0.01 -0.02 0.08 -0.07 13 1 0.02 -0.04 0.03 -0.01 0.01 -0.01 0.08 -0.05 0.06 14 8 -0.01 0.02 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 15 1 0.01 0.00 0.00 0.05 -0.02 0.03 0.03 -0.04 0.03 16 6 0.01 0.00 -0.01 0.07 -0.06 0.00 0.00 -0.02 0.01 17 8 0.01 0.02 0.02 0.00 0.03 0.02 -0.01 -0.01 0.00 18 8 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 20 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.01 21 1 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 22 1 -0.02 -0.04 0.02 -0.03 -0.06 0.03 0.01 0.01 -0.01 23 6 0.17 -0.04 -0.17 -0.02 0.01 0.00 0.03 -0.01 0.05 24 6 0.08 0.10 -0.09 0.00 -0.01 0.02 -0.04 0.03 -0.07 25 6 -0.06 0.20 0.08 -0.01 -0.01 -0.01 0.07 0.01 0.07 26 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.03 -0.02 27 6 0.14 -0.11 -0.03 0.01 -0.01 0.01 -0.09 0.10 -0.06 28 1 0.25 0.06 -0.10 -0.04 0.01 -0.01 0.12 -0.05 0.08 29 1 -0.11 0.18 0.23 -0.02 -0.01 -0.05 0.17 0.00 0.20 30 1 -0.01 0.02 0.00 -0.03 0.02 0.00 0.17 -0.17 -0.07 31 1 0.15 -0.08 0.00 0.00 -0.01 0.01 -0.10 0.15 0.00 32 1 0.14 -0.06 -0.16 0.02 0.01 0.05 -0.10 -0.04 -0.17 33 8 -0.08 -0.10 -0.06 -0.01 0.02 0.00 0.05 -0.07 -0.01 34 8 0.04 0.04 0.02 0.01 0.00 0.00 -0.07 0.03 -0.03 35 8 -0.02 -0.03 0.04 0.00 0.00 -0.01 -0.02 -0.01 0.01 36 1 -0.06 -0.11 0.17 0.01 0.00 -0.01 0.01 0.04 -0.02 37 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 38 1 0.02 0.03 0.02 0.01 -0.02 0.00 0.01 0.06 0.01 39 6 -0.06 -0.08 0.13 0.01 0.00 0.00 -0.01 0.04 -0.05 40 8 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 41 8 -0.08 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 42 6 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.09 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 45 1 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 0.00 -0.07 -0.02 -0.01 0.01 0.10 0.05 -0.03 47 6 0.02 -0.12 0.05 0.00 0.01 -0.01 -0.02 -0.03 0.04 48 6 0.01 0.00 -0.11 0.01 0.00 0.01 -0.03 0.01 -0.04 49 6 -0.04 0.02 0.02 0.01 0.00 0.00 -0.03 0.00 0.00 50 6 0.01 -0.11 0.03 -0.02 0.02 0.00 0.08 -0.10 -0.01 51 1 -0.09 0.03 -0.21 -0.02 -0.01 0.01 0.11 0.04 -0.04 52 1 -0.03 0.10 -0.19 0.01 -0.01 0.01 -0.05 0.03 -0.06 53 1 -0.21 0.07 0.10 0.03 -0.01 -0.01 -0.12 0.04 0.06 54 1 0.06 -0.08 0.04 -0.03 0.02 0.01 0.17 -0.07 -0.05 55 1 0.05 -0.16 0.23 0.00 0.01 -0.02 0.00 -0.05 0.11 56 8 -0.05 0.03 0.03 0.01 0.00 0.00 -0.04 0.02 -0.01 57 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 58 1 0.17 0.07 0.01 -0.02 -0.01 0.00 0.09 0.04 0.01 59 8 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 60 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 61 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.02 62 1 -0.08 0.01 -0.05 -0.01 0.00 0.00 0.04 -0.01 0.01 63 6 0.03 0.01 0.00 0.01 0.00 0.01 -0.04 0.00 -0.04 64 8 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 65 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 67 1 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.02 68 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 873.0019 901.9269 923.7653 Red. masses -- 3.6799 3.6340 3.5843 Frc consts -- 1.6524 1.7417 1.8021 IR Inten -- 9.6570 48.6359 59.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 2 6 0.03 0.06 -0.05 -0.02 0.05 -0.07 -0.01 0.03 -0.04 3 6 0.05 0.04 0.02 0.03 0.03 0.01 -0.02 0.01 0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 5 6 -0.06 0.00 -0.01 -0.02 -0.01 -0.02 0.04 0.01 -0.01 6 1 0.06 0.01 0.06 0.08 -0.01 0.02 -0.02 -0.01 0.04 7 1 -0.03 0.01 0.02 -0.05 0.00 0.02 -0.04 -0.02 -0.01 8 1 -0.03 -0.09 0.02 -0.01 -0.06 -0.02 0.05 0.00 0.03 9 1 0.02 0.02 -0.12 0.01 0.02 -0.16 0.01 0.01 -0.10 10 8 0.00 -0.04 -0.03 0.00 -0.01 0.01 -0.02 -0.01 0.02 11 8 0.00 0.01 -0.02 0.02 -0.01 0.03 0.02 -0.01 0.02 12 8 0.01 -0.03 0.02 0.01 -0.03 0.03 0.01 -0.02 0.01 13 1 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.02 -0.03 0.02 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 18 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 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 -0.01 -0.02 0.01 0.00 -0.01 0.01 23 6 -0.05 -0.01 0.07 -0.05 -0.04 0.16 -0.03 0.04 0.05 24 6 -0.06 -0.03 0.18 0.02 0.09 -0.07 0.01 -0.01 -0.08 25 6 0.01 -0.08 -0.01 0.09 0.08 0.12 0.00 0.08 0.04 26 6 -0.01 0.02 -0.05 0.01 -0.01 -0.16 0.02 -0.01 -0.01 27 6 0.04 0.05 0.08 0.07 0.11 0.08 0.00 0.00 -0.03 28 1 -0.15 -0.05 0.01 -0.18 -0.08 0.08 -0.02 0.09 0.07 29 1 0.06 -0.06 -0.12 0.25 0.06 0.39 -0.02 0.07 0.12 30 1 -0.08 0.04 -0.04 0.09 -0.19 -0.22 0.06 -0.08 -0.04 31 1 0.09 0.16 0.13 0.17 0.39 0.27 -0.04 -0.07 -0.03 32 1 0.08 0.03 0.36 0.02 -0.02 -0.16 -0.06 -0.06 -0.18 33 8 -0.03 0.00 -0.05 -0.08 -0.08 -0.11 0.01 -0.02 0.00 34 8 0.01 0.08 -0.05 0.03 -0.03 0.01 0.00 -0.05 0.03 35 8 0.04 0.03 -0.08 -0.05 -0.02 0.03 -0.02 -0.02 0.03 36 1 0.09 0.09 -0.05 -0.03 0.01 -0.03 -0.05 -0.04 -0.01 37 8 -0.01 -0.03 0.00 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 38 1 0.01 0.00 0.01 0.05 0.12 0.05 0.00 0.01 0.01 39 6 0.01 0.04 -0.05 0.01 0.10 -0.11 0.01 0.04 -0.03 40 8 0.00 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.02 -0.01 41 8 0.02 -0.02 0.00 0.02 -0.03 0.02 0.02 -0.02 0.00 42 6 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 43 1 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 44 1 -0.03 0.01 0.01 -0.06 0.01 0.02 -0.05 0.01 0.00 45 1 -0.02 0.00 0.00 -0.03 0.01 0.02 -0.02 0.01 0.01 46 6 0.02 0.02 -0.09 -0.02 -0.02 0.02 0.01 0.14 0.03 47 6 0.00 -0.05 0.04 0.00 -0.01 0.01 0.06 0.05 -0.11 48 6 -0.03 0.02 -0.15 0.01 -0.01 0.06 0.00 0.03 -0.11 49 6 -0.04 -0.04 0.08 0.00 0.03 -0.05 0.03 -0.10 0.14 50 6 0.10 -0.17 -0.03 -0.04 0.01 0.04 -0.06 0.09 -0.16 51 1 0.01 0.02 -0.23 -0.05 0.00 0.03 0.17 0.01 0.14 52 1 -0.13 0.11 -0.25 0.07 -0.05 0.11 -0.19 0.12 -0.26 53 1 -0.26 0.06 0.21 0.05 0.00 -0.09 0.12 -0.09 0.13 54 1 0.28 -0.12 -0.16 -0.08 0.01 0.16 -0.23 -0.02 -0.53 55 1 0.01 -0.08 0.19 0.00 -0.01 -0.01 0.05 0.08 -0.21 56 8 -0.09 0.02 0.05 0.03 0.01 -0.04 -0.06 -0.12 0.18 57 8 0.04 0.00 0.02 -0.02 0.00 -0.01 0.03 0.01 0.01 58 1 0.13 0.04 0.02 0.00 0.01 0.00 -0.15 -0.11 -0.02 59 8 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 60 1 0.00 -0.11 0.02 0.00 0.06 -0.01 -0.01 -0.10 0.01 61 8 0.01 0.07 0.03 -0.01 -0.03 -0.01 0.01 0.05 0.01 62 1 0.01 -0.07 -0.05 0.02 0.02 0.04 -0.11 -0.03 -0.12 63 6 0.03 0.02 -0.03 -0.01 0.00 0.01 0.02 -0.02 -0.01 64 8 -0.02 0.01 0.05 0.01 0.00 -0.02 -0.01 0.00 0.01 65 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.03 -0.02 66 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 67 1 0.01 -0.10 -0.03 0.00 0.03 0.01 0.01 -0.02 -0.01 68 1 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.03 -0.01 69 1 0.01 -0.02 -0.03 0.00 0.01 0.01 0.01 0.02 -0.02 88 89 90 A A A Frequencies -- 926.0776 934.6236 949.4920 Red. masses -- 3.1928 3.3979 4.2404 Frc consts -- 1.6133 1.7488 2.2524 IR Inten -- 55.0014 14.2310 57.5272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.01 -0.05 -0.04 0.02 0.00 -0.01 2 6 0.09 0.13 0.00 -0.06 0.04 -0.10 -0.02 -0.19 0.09 3 6 -0.19 -0.04 0.06 0.01 0.03 -0.02 0.01 -0.04 0.01 4 6 0.02 -0.02 -0.15 0.00 0.00 0.07 -0.02 0.01 0.02 5 6 0.20 0.10 0.06 0.03 -0.02 -0.06 0.04 -0.02 -0.02 6 1 -0.44 -0.03 0.41 0.11 -0.02 -0.06 0.04 0.02 -0.18 7 1 -0.05 -0.10 -0.18 -0.10 -0.01 0.05 -0.07 0.00 0.01 8 1 0.28 0.19 0.37 0.04 -0.07 -0.08 0.00 0.03 -0.13 9 1 0.07 0.05 -0.14 0.03 0.02 -0.24 -0.08 -0.12 0.29 10 8 -0.10 -0.10 -0.01 -0.03 0.03 0.06 -0.01 0.09 0.05 11 8 0.00 0.00 -0.01 0.05 -0.04 0.07 0.02 0.08 -0.09 12 8 0.02 -0.01 0.00 0.01 -0.05 0.04 -0.03 0.06 -0.05 13 1 0.12 -0.14 0.14 0.01 -0.03 0.01 0.00 0.05 -0.04 14 8 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.07 -0.12 0.04 -0.03 0.05 -0.02 0.00 -0.01 0.01 16 6 0.05 -0.02 0.04 -0.01 0.00 -0.03 -0.02 0.00 -0.01 17 8 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 0.00 0.01 18 8 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 19 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 22 1 0.02 0.05 -0.03 -0.02 -0.05 0.03 0.00 -0.01 0.00 23 6 -0.04 0.00 0.05 -0.06 0.19 0.06 -0.08 -0.02 0.13 24 6 0.00 -0.01 0.02 -0.02 -0.09 0.00 -0.02 0.01 0.03 25 6 -0.03 0.02 -0.01 -0.04 0.08 0.02 -0.16 0.12 -0.06 26 6 0.01 0.00 0.01 0.05 -0.01 0.04 0.07 -0.03 0.06 27 6 0.04 -0.01 -0.02 -0.09 -0.03 -0.12 0.21 -0.11 0.01 28 1 -0.07 0.02 0.04 0.10 0.33 0.20 -0.21 0.06 0.09 29 1 -0.07 0.03 -0.05 -0.14 0.09 -0.08 -0.30 0.12 -0.17 30 1 -0.02 0.00 0.01 0.11 -0.10 0.00 -0.06 0.07 0.10 31 1 0.05 -0.04 -0.06 -0.31 -0.42 -0.21 0.35 -0.14 -0.27 32 1 0.03 0.00 0.05 0.00 -0.18 -0.06 0.08 0.02 0.13 33 8 -0.01 0.00 -0.02 0.11 -0.05 0.04 -0.07 0.01 -0.07 34 8 0.01 0.00 0.00 -0.02 0.04 -0.01 0.08 -0.02 0.04 35 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 36 1 -0.01 -0.03 0.04 -0.04 -0.09 0.08 -0.09 -0.19 0.15 37 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 38 1 0.00 -0.06 -0.01 -0.04 0.00 -0.01 -0.04 -0.04 -0.02 39 6 0.01 0.03 -0.03 0.04 0.08 -0.04 0.02 0.06 -0.08 40 8 0.01 -0.01 0.00 0.04 -0.06 -0.03 0.02 -0.02 0.00 41 8 0.02 -0.01 0.00 0.04 -0.03 -0.01 0.04 -0.03 0.00 42 6 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.01 43 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.01 44 1 -0.02 0.00 0.01 -0.12 0.01 0.03 -0.02 0.00 0.00 45 1 -0.02 0.00 0.00 -0.07 0.02 0.02 -0.03 0.00 0.00 46 6 -0.02 -0.03 -0.01 -0.01 -0.05 -0.02 -0.09 -0.02 0.01 47 6 0.00 -0.01 0.01 -0.02 -0.02 0.04 0.02 -0.03 -0.01 48 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.01 49 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.02 50 6 0.01 -0.01 0.02 0.05 -0.03 0.03 0.03 0.00 -0.03 51 1 -0.04 0.00 -0.03 -0.05 -0.02 -0.07 -0.11 0.00 0.05 52 1 0.01 -0.01 0.02 0.02 -0.02 0.04 -0.09 0.03 -0.03 53 1 -0.02 0.01 -0.01 -0.07 0.03 0.01 0.00 0.00 0.01 54 1 0.03 0.01 0.06 0.17 0.03 0.12 0.01 -0.01 -0.07 55 1 0.00 -0.01 0.03 -0.02 -0.03 0.09 0.03 -0.04 0.02 56 8 0.01 0.02 -0.02 0.01 0.04 -0.05 0.01 0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.02 0.00 0.06 0.04 0.01 0.02 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 60 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 61 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 62 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.02 -0.01 63 6 0.00 0.00 0.01 0.01 0.01 0.00 0.04 0.00 0.05 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 65 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 68 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 91 92 93 A A A Frequencies -- 953.1293 959.1452 999.0134 Red. masses -- 3.5252 5.0027 3.5395 Frc consts -- 1.8868 2.7116 2.0813 IR Inten -- 44.5173 74.9979 14.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 -0.07 -0.07 -0.11 -0.08 2 6 0.01 0.03 -0.01 -0.03 -0.09 -0.15 0.08 0.15 0.11 3 6 0.00 0.01 0.00 -0.07 0.02 0.00 -0.08 -0.15 -0.09 4 6 0.01 0.00 0.00 -0.05 0.00 0.11 0.11 0.01 0.15 5 6 -0.02 0.00 0.01 0.22 0.00 -0.11 -0.04 0.01 -0.07 6 1 0.00 0.00 0.02 0.03 -0.02 -0.08 -0.10 -0.16 -0.01 7 1 0.03 0.00 0.00 -0.35 -0.08 0.05 0.43 0.11 0.21 8 1 -0.01 -0.01 0.02 0.21 0.01 -0.14 0.02 -0.16 0.06 9 1 0.01 0.02 -0.03 0.15 -0.10 -0.34 0.09 0.22 0.28 10 8 0.01 -0.02 -0.01 -0.15 0.11 0.18 -0.01 -0.07 -0.01 11 8 -0.01 -0.02 0.02 0.15 0.04 -0.06 -0.01 -0.02 -0.01 12 8 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.03 0.08 -0.03 13 1 0.00 0.00 0.00 0.07 -0.08 0.03 0.16 -0.15 0.20 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.01 15 1 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.21 0.35 -0.16 16 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 -0.01 -0.06 -0.12 17 8 0.00 0.00 0.00 0.03 0.06 0.02 0.06 0.11 -0.01 18 8 0.00 0.00 0.00 0.02 0.02 0.01 0.02 0.03 0.03 19 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.05 -0.08 0.08 20 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.03 21 1 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.06 -0.09 0.03 22 1 0.00 0.01 0.00 -0.05 -0.10 0.06 -0.08 -0.17 0.10 23 6 0.02 0.00 -0.02 -0.05 -0.16 -0.01 0.00 -0.02 0.01 24 6 0.00 -0.01 0.00 0.04 0.01 0.00 0.00 0.01 0.00 25 6 0.02 -0.02 0.02 0.04 -0.12 -0.02 -0.01 0.00 -0.01 26 6 -0.01 0.00 -0.01 -0.05 0.05 0.07 0.00 -0.01 0.01 27 6 -0.04 0.02 0.00 -0.04 0.07 0.00 0.02 0.00 -0.01 28 1 0.04 -0.01 -0.02 -0.12 -0.28 -0.09 0.00 -0.01 0.01 29 1 0.05 -0.02 0.03 0.03 -0.11 -0.08 -0.01 0.00 -0.01 30 1 0.02 -0.02 -0.02 -0.03 0.04 0.07 -0.01 -0.01 0.01 31 1 -0.06 0.02 0.04 0.05 0.28 0.09 0.03 0.02 -0.03 32 1 -0.04 -0.01 -0.02 -0.03 0.11 0.03 0.01 0.03 0.02 33 8 0.01 0.00 0.01 -0.01 0.07 0.02 -0.01 0.00 -0.01 34 8 -0.04 0.00 0.01 -0.05 0.00 -0.02 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 0.03 0.05 0.00 0.08 0.12 -0.06 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 38 1 0.01 0.01 0.00 -0.07 -0.08 -0.05 0.04 -0.06 0.01 39 6 0.00 -0.01 0.01 -0.02 -0.06 -0.01 0.00 0.00 -0.01 40 8 -0.01 0.00 0.00 -0.03 0.05 0.03 0.00 0.00 0.00 41 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 44 1 0.00 0.01 -0.01 0.12 -0.01 -0.02 0.01 0.00 0.00 45 1 0.01 0.00 -0.01 0.04 -0.03 -0.02 0.00 0.00 0.00 46 6 -0.11 0.02 0.19 0.03 0.03 0.03 0.00 0.00 0.00 47 6 0.03 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.13 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 50 6 0.09 -0.07 -0.14 -0.02 -0.02 -0.01 0.00 0.00 0.00 51 1 -0.17 0.10 0.49 0.04 0.02 0.06 -0.01 0.00 0.00 52 1 -0.28 0.09 -0.07 0.01 0.00 0.02 0.00 0.00 0.00 53 1 0.04 -0.02 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 54 1 0.10 -0.11 -0.42 -0.04 -0.03 -0.04 -0.01 0.00 0.00 55 1 0.10 -0.17 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.04 0.03 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.11 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.03 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.01 0.05 0.02 0.00 0.01 0.01 0.00 0.00 0.00 62 1 0.04 0.06 0.04 0.02 0.00 0.01 0.00 0.00 0.00 63 6 0.02 -0.04 0.16 -0.02 -0.01 0.00 0.00 0.00 0.00 64 8 0.04 -0.06 -0.11 0.00 -0.01 0.00 0.00 0.00 0.00 65 8 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.01 0.26 0.08 0.00 0.01 0.00 0.00 0.00 0.00 68 1 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.03 0.07 0.07 0.00 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1020.3319 1038.9399 1044.1076 Red. masses -- 4.2711 3.9074 4.6853 Frc consts -- 2.6198 2.4850 3.0094 IR Inten -- 142.8037 465.2559 50.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.08 0.03 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.06 0.03 0.05 0.08 0.02 3 6 0.00 0.00 0.01 0.03 -0.01 -0.03 0.06 -0.02 -0.08 4 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.02 -0.06 0.07 5 6 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.03 -0.07 6 1 0.00 0.00 0.01 0.06 -0.01 -0.08 0.14 -0.04 -0.14 7 1 0.01 0.00 -0.01 0.11 0.00 0.03 0.05 -0.03 0.08 8 1 -0.01 0.01 0.02 -0.04 -0.11 -0.15 -0.02 -0.22 -0.39 9 1 -0.02 0.00 0.01 -0.05 0.06 0.07 0.04 0.06 0.00 10 8 0.01 0.00 -0.01 -0.03 -0.03 0.00 -0.13 -0.05 0.04 11 8 0.00 0.00 0.00 -0.03 -0.06 0.10 -0.03 -0.05 0.10 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 0.00 0.00 0.02 -0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.02 15 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.04 -0.01 16 6 0.00 0.00 0.00 0.02 0.04 0.06 0.03 0.06 0.11 17 8 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.06 -0.10 0.04 18 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.04 19 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.05 0.08 -0.07 20 1 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.04 0.01 21 1 0.00 0.00 0.00 0.03 0.05 -0.02 0.05 0.09 -0.04 22 1 0.00 0.00 0.00 0.02 0.07 -0.04 0.05 0.12 -0.08 23 6 0.01 0.02 0.03 -0.04 -0.07 0.03 0.08 -0.07 0.10 24 6 0.08 0.06 0.05 0.19 -0.18 0.01 -0.11 0.16 -0.02 25 6 -0.05 -0.03 -0.01 -0.05 0.06 0.04 -0.09 -0.10 -0.03 26 6 -0.01 0.01 0.01 0.07 0.01 0.02 -0.05 -0.06 0.08 27 6 0.00 -0.04 -0.03 0.08 0.09 -0.10 -0.05 0.05 -0.15 28 1 0.09 0.07 0.09 -0.19 0.05 -0.02 0.28 -0.04 0.20 29 1 -0.11 -0.02 -0.09 -0.37 0.07 -0.28 -0.03 -0.10 0.01 30 1 -0.04 0.06 0.02 0.27 -0.31 -0.10 0.06 -0.16 0.04 31 1 -0.03 -0.13 -0.08 0.16 0.26 -0.02 -0.06 0.08 -0.10 32 1 0.31 0.02 0.20 0.09 -0.07 0.00 -0.03 0.28 0.13 33 8 0.00 -0.05 -0.02 -0.05 0.13 0.00 -0.03 -0.03 -0.04 34 8 0.04 0.14 -0.04 -0.13 0.01 -0.02 0.09 -0.03 0.03 35 8 0.02 0.02 -0.02 0.01 0.01 -0.02 0.05 0.05 -0.04 36 1 0.03 0.02 0.04 0.01 -0.02 0.14 0.01 -0.04 -0.02 37 8 0.01 0.00 0.00 -0.03 -0.03 -0.01 0.06 0.07 0.00 38 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.08 -0.15 -0.09 39 6 0.01 0.05 0.00 -0.01 -0.05 -0.05 0.00 0.02 -0.04 40 8 0.03 -0.02 -0.01 -0.05 0.03 0.02 -0.01 0.00 0.01 41 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.01 42 6 -0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 43 1 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 44 1 -0.05 0.00 0.01 0.10 -0.01 -0.02 0.00 0.00 0.00 45 1 -0.02 0.01 0.01 0.03 -0.03 -0.02 0.01 0.00 0.01 46 6 0.07 0.21 0.10 0.09 -0.04 0.04 -0.07 0.04 -0.04 47 6 -0.05 -0.02 -0.02 0.03 0.03 0.03 0.02 -0.02 -0.05 48 6 0.05 0.01 0.04 0.06 0.00 0.00 -0.04 0.01 0.02 49 6 -0.02 0.01 -0.11 -0.07 0.00 -0.01 0.06 0.03 0.01 50 6 -0.24 -0.23 0.07 -0.01 -0.01 -0.05 0.03 0.01 0.04 51 1 0.04 0.21 -0.01 0.09 -0.03 0.08 -0.09 0.04 -0.07 52 1 0.29 -0.05 0.19 0.09 -0.03 0.03 -0.11 0.04 -0.03 53 1 -0.12 0.09 -0.02 -0.12 0.00 0.00 0.13 0.02 -0.01 54 1 -0.36 -0.30 -0.14 -0.07 -0.04 -0.05 0.02 0.02 0.08 55 1 0.02 0.02 -0.21 -0.03 0.02 0.07 0.04 -0.01 -0.09 56 8 0.04 -0.10 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.03 57 8 0.02 0.02 0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 58 1 -0.04 -0.03 0.00 0.02 0.04 0.00 -0.05 -0.04 -0.01 59 8 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 60 1 0.00 0.06 -0.01 0.00 0.11 0.01 0.00 -0.04 0.00 61 8 0.01 0.03 0.03 0.01 0.03 0.02 -0.02 -0.04 -0.02 62 1 -0.01 0.10 0.05 -0.10 -0.06 -0.11 0.06 0.06 0.09 63 6 -0.09 -0.04 -0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 64 8 0.02 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 65 8 0.03 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 66 6 -0.01 0.06 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 67 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 69 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1046.3120 1065.8180 1072.6691 Red. masses -- 4.4447 5.1266 4.5069 Frc consts -- 2.8669 3.4312 3.0553 IR Inten -- 147.0222 91.3563 177.2881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.05 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.08 0.10 0.07 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.06 0.06 -0.09 -0.02 0.02 -0.01 0.01 -0.03 0.01 5 6 -0.09 0.01 0.07 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.13 0.12 0.10 0.01 0.00 -0.01 -0.02 0.00 0.02 7 1 0.08 0.03 -0.09 -0.05 0.02 -0.01 0.00 -0.03 0.00 8 1 -0.04 0.22 0.41 0.01 0.02 0.01 0.01 0.01 0.02 9 1 -0.04 -0.06 -0.15 0.02 -0.02 -0.02 0.00 0.00 0.01 10 8 0.18 0.05 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.01 -0.07 0.08 -0.01 0.01 -0.01 0.01 0.01 -0.02 12 8 0.04 -0.08 0.03 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.07 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 -0.04 0.02 0.01 -0.02 0.00 -0.01 0.02 -0.01 15 1 0.00 -0.02 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 16 6 -0.03 -0.05 -0.09 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.06 0.09 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.04 -0.07 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.04 -0.06 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.04 -0.10 0.06 0.00 -0.01 0.01 -0.01 0.00 0.00 23 6 0.03 -0.08 0.09 0.07 -0.01 0.04 -0.05 0.04 -0.04 24 6 -0.03 0.05 -0.03 0.02 0.10 0.00 -0.01 -0.07 0.02 25 6 -0.12 -0.06 0.00 -0.03 -0.07 0.02 0.03 0.05 -0.01 26 6 0.02 -0.05 0.09 -0.06 0.00 0.00 0.07 0.01 -0.02 27 6 -0.02 0.09 -0.14 -0.04 -0.06 -0.02 0.01 0.03 0.06 28 1 0.13 -0.01 0.16 0.19 0.00 0.10 -0.14 0.01 -0.10 29 1 -0.22 -0.05 -0.13 0.06 -0.07 0.11 0.02 0.05 -0.08 30 1 0.25 -0.29 0.00 -0.11 0.12 0.05 0.07 -0.01 -0.03 31 1 0.04 0.19 -0.11 -0.07 -0.12 -0.04 -0.01 0.01 0.06 32 1 -0.01 0.19 0.09 0.07 0.15 0.09 0.01 -0.15 -0.03 33 8 -0.03 0.03 -0.02 -0.03 -0.04 -0.03 0.03 0.01 0.03 34 8 0.03 -0.02 0.02 0.01 -0.01 0.01 -0.04 0.05 -0.02 35 8 0.05 0.05 -0.05 0.03 0.02 -0.02 -0.03 -0.01 0.01 36 1 0.00 -0.07 0.06 0.06 0.07 0.02 -0.06 -0.08 0.01 37 8 0.02 0.03 -0.01 0.03 0.03 0.01 -0.03 -0.04 0.00 38 1 -0.04 -0.06 -0.04 0.00 -0.01 -0.01 0.03 0.06 0.03 39 6 -0.01 -0.03 -0.07 0.00 0.07 0.03 0.00 -0.05 -0.01 40 8 -0.05 0.02 0.02 0.08 -0.02 -0.02 -0.06 0.01 0.01 41 8 0.02 0.01 0.02 -0.03 -0.01 0.00 0.02 0.01 0.00 42 6 0.05 0.00 0.00 -0.07 0.00 0.01 0.05 0.00 -0.01 43 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 44 1 0.08 -0.01 -0.02 -0.09 0.01 0.01 0.04 0.00 0.00 45 1 0.04 -0.02 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.01 46 6 -0.03 0.01 -0.02 0.10 -0.14 0.07 -0.04 0.12 -0.03 47 6 0.01 -0.01 -0.02 0.32 0.10 0.01 0.22 -0.06 -0.16 48 6 -0.01 0.00 0.01 0.11 -0.02 0.06 -0.02 0.08 0.14 49 6 0.03 0.02 0.01 -0.18 0.06 0.00 0.08 0.17 -0.04 50 6 0.02 0.01 0.02 -0.03 -0.04 -0.14 0.10 -0.11 0.08 51 1 -0.04 0.02 -0.04 0.09 -0.10 0.31 -0.17 0.22 -0.18 52 1 -0.05 0.02 -0.02 -0.04 -0.01 -0.03 -0.27 0.15 -0.03 53 1 0.05 0.01 0.00 -0.14 0.02 -0.05 0.19 0.19 -0.04 54 1 0.00 0.01 0.04 -0.07 -0.06 -0.09 0.15 -0.08 0.21 55 1 0.02 0.00 -0.04 0.13 0.03 0.28 0.15 -0.04 -0.23 56 8 -0.01 -0.01 0.02 -0.12 0.10 0.03 -0.14 0.01 0.10 57 8 0.01 0.01 0.00 -0.15 -0.07 -0.08 -0.02 0.01 -0.02 58 1 -0.03 -0.02 0.00 -0.14 0.01 -0.04 -0.22 -0.11 -0.03 59 8 0.00 0.00 0.00 0.00 -0.05 0.01 -0.02 -0.09 -0.02 60 1 0.00 -0.01 0.00 0.01 0.43 0.02 -0.02 0.20 0.00 61 8 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.05 -0.13 -0.05 62 1 0.02 0.02 0.03 -0.04 -0.06 -0.06 0.09 0.17 0.22 63 6 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 65 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 66 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 67 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 68 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 69 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.02 100 101 102 A A A Frequencies -- 1075.0274 1081.3183 1087.0330 Red. masses -- 4.6458 6.1447 3.2082 Frc consts -- 3.1634 4.2331 2.2335 IR Inten -- 51.1666 6.5938 97.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.06 0.08 0.05 0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 0.03 -0.03 -0.08 -0.01 0.02 -0.01 0.00 -0.01 0.01 4 6 -0.19 0.38 -0.08 0.00 0.02 -0.01 0.00 0.01 0.00 5 6 0.05 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.37 -0.17 -0.28 -0.01 0.02 0.00 0.01 -0.01 0.00 7 1 -0.27 0.44 -0.06 0.03 0.04 0.00 0.00 0.01 0.00 8 1 -0.03 -0.07 -0.26 -0.01 0.00 -0.01 0.00 0.00 0.01 9 1 0.07 0.11 0.09 0.00 -0.04 -0.03 -0.02 0.01 0.02 10 8 -0.05 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.03 -0.01 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 12 8 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 13 1 0.11 -0.10 0.07 -0.01 0.01 -0.01 0.01 0.00 0.01 14 8 0.07 -0.25 0.08 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 0.03 -0.21 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.03 0.04 -0.04 0.01 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.02 -0.04 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.01 0.01 0.04 -0.12 -0.07 0.01 0.01 0.03 24 6 0.01 -0.02 0.00 0.14 -0.06 0.00 0.06 0.00 0.02 25 6 0.00 0.01 0.00 -0.06 -0.03 0.06 0.03 -0.01 0.01 26 6 0.00 -0.02 -0.01 -0.03 -0.03 0.00 -0.01 0.06 0.00 27 6 0.00 0.01 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.03 28 1 -0.01 0.05 0.01 -0.03 -0.39 -0.21 0.05 0.11 0.09 29 1 0.00 0.02 -0.01 -0.17 -0.02 -0.07 -0.06 -0.01 -0.03 30 1 0.01 -0.05 -0.03 0.14 -0.17 -0.05 -0.06 0.14 0.03 31 1 0.00 0.01 0.01 0.11 0.21 0.05 -0.01 -0.09 -0.06 32 1 0.00 -0.02 0.00 0.04 0.06 0.01 0.09 0.02 0.05 33 8 0.00 0.01 0.00 -0.04 0.06 0.00 -0.01 0.00 -0.02 34 8 0.00 0.00 0.00 -0.13 -0.02 -0.01 -0.02 0.03 -0.01 35 8 0.00 0.00 0.00 0.03 0.03 -0.03 0.00 -0.01 0.01 36 1 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 0.04 -0.06 37 8 0.00 0.01 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 38 1 0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 39 6 0.00 -0.01 -0.01 0.00 0.16 0.18 0.00 -0.01 -0.03 40 8 -0.03 0.00 0.01 0.34 -0.03 -0.06 -0.03 0.00 0.01 41 8 0.01 0.00 0.00 -0.12 -0.05 -0.04 0.02 0.00 0.01 42 6 0.03 0.00 -0.01 -0.29 0.02 0.05 0.02 0.00 0.00 43 1 0.02 0.00 -0.01 -0.15 0.05 0.06 0.02 0.00 -0.01 44 1 0.01 0.00 0.00 -0.17 -0.01 0.05 0.01 0.00 -0.01 45 1 0.01 -0.01 0.00 -0.17 0.06 0.02 0.02 0.00 0.00 46 6 -0.01 0.02 -0.01 -0.01 0.03 -0.02 0.06 -0.07 0.09 47 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 0.05 0.01 -0.05 48 6 0.00 0.01 0.01 -0.06 0.02 0.01 -0.17 -0.10 -0.02 49 6 0.01 0.01 0.00 0.11 0.03 -0.01 0.12 -0.09 -0.08 50 6 0.01 -0.01 0.01 0.06 0.02 0.05 -0.10 -0.03 0.06 51 1 -0.01 0.02 -0.03 -0.03 0.05 -0.10 0.02 -0.03 0.08 52 1 0.00 0.01 0.01 -0.16 0.05 -0.05 -0.34 -0.01 -0.15 53 1 0.00 0.01 0.00 0.22 0.01 -0.04 0.55 -0.12 -0.19 54 1 0.01 -0.01 0.02 0.04 0.02 0.13 -0.14 -0.04 0.11 55 1 0.00 0.00 -0.04 -0.03 -0.03 -0.10 0.07 -0.05 0.23 56 8 0.00 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.06 0.01 57 8 0.01 0.00 0.00 0.05 0.03 0.02 0.01 0.00 0.00 58 1 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.16 -0.10 -0.02 59 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.04 0.12 0.01 60 1 0.00 0.00 0.00 -0.01 -0.11 0.00 0.01 -0.24 0.04 61 8 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.01 0.03 0.01 62 1 0.00 0.01 0.01 0.02 0.05 0.06 0.07 0.13 0.11 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.09 64 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.13 0.02 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 -0.02 67 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 69 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.02 103 104 105 A A A Frequencies -- 1096.0389 1096.8931 1100.7172 Red. masses -- 3.1084 2.7154 4.6780 Frc consts -- 2.2001 1.9249 3.3393 IR Inten -- 97.8113 116.0730 14.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.04 -0.05 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.00 3 6 -0.05 0.03 0.01 -0.14 0.09 0.02 -0.01 0.01 0.00 4 6 0.04 0.04 -0.01 0.11 0.14 -0.02 0.01 0.00 0.00 5 6 -0.03 -0.02 -0.01 -0.06 -0.07 -0.06 0.00 0.00 0.00 6 1 -0.12 0.05 0.07 -0.30 0.11 0.22 -0.03 0.01 0.01 7 1 0.20 0.06 0.02 0.54 0.17 0.06 0.03 0.01 0.00 8 1 -0.04 -0.04 -0.06 -0.10 -0.15 -0.25 0.00 -0.01 -0.01 9 1 -0.03 -0.05 -0.03 0.03 -0.11 -0.16 0.00 -0.01 -0.01 10 8 0.00 0.01 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 12 8 0.01 -0.03 0.01 0.04 -0.07 0.02 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.03 -0.06 0.00 0.00 0.00 0.00 14 8 0.01 -0.02 0.01 0.03 -0.06 0.04 0.00 0.00 0.00 15 1 -0.06 0.10 -0.06 -0.19 0.31 -0.17 -0.01 0.02 -0.01 16 6 0.00 0.01 0.00 0.01 0.04 0.02 0.00 0.00 0.00 17 8 -0.01 -0.02 0.02 -0.05 -0.07 0.08 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.01 0.02 -0.01 0.04 0.07 -0.04 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 0.03 0.07 -0.05 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.03 0.03 -0.04 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 23 6 0.10 -0.03 0.11 -0.04 0.00 -0.05 0.02 0.00 0.02 24 6 0.07 -0.03 0.05 -0.05 0.02 0.00 0.02 0.00 0.01 25 6 0.15 -0.01 0.00 0.00 0.02 -0.04 0.01 -0.01 0.01 26 6 -0.09 0.15 0.01 0.04 -0.02 0.01 -0.01 0.02 0.00 27 6 0.01 -0.11 -0.12 0.00 0.03 0.03 0.00 -0.02 -0.01 28 1 0.22 0.28 0.28 -0.09 -0.14 -0.11 0.04 0.04 0.04 29 1 0.10 -0.02 0.01 0.01 0.02 -0.04 0.03 -0.01 0.01 30 1 -0.33 0.45 0.12 0.03 -0.04 0.00 -0.04 0.08 0.02 31 1 -0.03 -0.20 -0.16 0.04 0.06 -0.01 -0.02 -0.05 -0.02 32 1 -0.06 0.10 0.04 -0.01 -0.05 -0.02 0.02 0.02 0.02 33 8 -0.07 0.04 -0.06 0.03 -0.02 0.02 -0.01 0.00 -0.01 34 8 -0.07 -0.03 -0.02 0.04 0.02 0.00 -0.02 0.00 0.00 35 8 -0.04 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 36 1 0.07 0.16 -0.12 -0.03 -0.04 0.01 0.01 0.01 0.00 37 8 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 38 1 -0.01 -0.03 0.02 -0.01 0.01 0.00 0.01 0.01 0.01 39 6 -0.01 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 40 8 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 41 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 44 1 0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.02 45 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.01 46 6 0.00 0.02 -0.05 0.00 0.00 0.01 -0.08 0.01 0.13 47 6 -0.03 -0.03 -0.02 0.03 0.02 0.01 -0.08 -0.10 0.01 48 6 0.02 0.05 0.02 0.00 -0.02 0.00 0.09 0.16 0.03 49 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.10 0.05 50 6 0.06 0.03 0.01 -0.03 -0.02 0.00 0.02 -0.02 -0.08 51 1 0.00 0.02 -0.11 0.00 0.00 0.03 -0.10 0.06 0.46 52 1 0.02 0.05 0.01 0.00 -0.02 0.00 0.10 0.14 0.03 53 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.25 0.12 0.11 54 1 0.07 0.05 0.09 -0.01 -0.02 -0.04 -0.07 -0.08 -0.26 55 1 -0.05 -0.01 -0.12 0.03 0.01 0.05 -0.15 -0.05 -0.20 56 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.04 0.00 -0.04 57 8 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.03 58 1 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.31 0.17 0.04 59 8 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.04 -0.11 -0.02 60 1 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.08 -0.04 61 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.05 -0.02 62 1 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.01 -0.03 0.01 63 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.08 -0.01 -0.09 64 8 0.00 -0.06 -0.01 0.00 0.01 0.00 -0.01 0.30 0.02 65 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.08 0.03 66 6 0.00 0.05 0.01 0.00 -0.01 0.00 0.02 -0.24 -0.06 67 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.05 0.03 68 1 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.19 -0.05 69 1 0.00 0.04 0.00 0.00 -0.01 0.00 0.03 -0.16 0.00 106 107 108 A A A Frequencies -- 1109.2546 1110.5278 1115.2894 Red. masses -- 4.6890 3.7089 3.7486 Frc consts -- 3.3993 2.6950 2.7472 IR Inten -- 49.3679 12.5121 26.0142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.03 0.03 0.02 0.01 0.09 0.06 0.02 2 6 -0.08 0.03 -0.03 0.03 -0.02 0.01 0.11 -0.06 0.04 3 6 0.01 -0.10 0.08 -0.01 0.04 -0.03 -0.05 0.12 -0.07 4 6 0.04 0.07 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.01 5 6 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.02 0.02 -0.01 6 1 0.12 -0.22 0.16 -0.08 0.09 -0.04 -0.30 0.27 -0.01 7 1 -0.16 0.05 -0.04 0.10 -0.01 0.02 0.38 0.00 0.07 8 1 0.00 0.09 0.15 -0.01 -0.04 -0.08 -0.02 -0.18 -0.31 9 1 -0.02 0.08 0.01 0.01 -0.04 -0.01 0.05 -0.14 -0.06 10 8 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.08 0.00 0.02 11 8 0.08 0.02 -0.07 -0.03 0.00 0.01 -0.07 0.05 -0.03 12 8 -0.03 0.08 -0.04 0.01 -0.03 0.02 0.04 -0.09 0.04 13 1 0.13 -0.11 0.14 -0.05 0.04 -0.06 -0.12 0.10 -0.15 14 8 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 15 1 -0.06 0.08 -0.04 0.01 -0.01 0.00 -0.01 0.04 -0.02 16 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 17 8 -0.06 -0.08 0.10 0.02 0.03 -0.03 0.05 0.06 -0.08 18 8 0.03 0.02 -0.04 -0.01 -0.01 0.01 -0.03 -0.02 0.03 19 6 0.05 0.09 -0.05 -0.02 -0.03 0.02 -0.04 -0.07 0.03 20 1 0.04 0.10 -0.08 -0.01 -0.03 0.03 -0.04 -0.08 0.07 21 1 0.03 0.00 -0.04 -0.01 0.00 0.01 -0.03 -0.01 0.04 22 1 -0.05 -0.06 0.02 0.02 0.02 -0.01 0.04 0.06 -0.03 23 6 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.07 0.01 24 6 0.09 0.06 -0.06 -0.01 -0.02 0.02 0.08 0.00 -0.03 25 6 -0.15 -0.13 0.16 0.04 0.04 -0.04 -0.11 -0.04 0.10 26 6 0.02 0.05 -0.04 -0.04 -0.05 0.00 0.00 -0.04 -0.07 27 6 -0.04 -0.05 0.09 0.01 0.00 -0.01 -0.02 -0.05 0.10 28 1 0.04 0.06 0.04 -0.03 0.04 0.01 -0.01 0.10 0.00 29 1 -0.21 -0.14 0.26 0.15 0.04 -0.04 -0.08 -0.05 0.17 30 1 0.24 0.11 -0.01 -0.12 -0.06 -0.01 0.10 -0.01 -0.05 31 1 -0.12 -0.19 0.07 0.03 0.05 0.00 -0.07 -0.14 0.07 32 1 0.12 0.11 0.02 0.07 -0.06 0.05 0.10 0.03 0.02 33 8 0.00 -0.06 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 34 8 -0.07 -0.03 0.01 0.02 0.04 0.00 -0.05 -0.02 0.01 35 8 0.09 0.09 -0.10 -0.03 -0.02 0.02 0.05 0.05 -0.06 36 1 0.06 0.02 -0.01 -0.07 -0.09 -0.03 0.03 -0.01 0.06 37 8 -0.02 -0.04 0.00 0.03 0.04 0.00 0.01 0.01 0.00 38 1 0.13 0.18 0.09 -0.05 -0.06 -0.05 0.06 0.11 0.03 39 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 40 8 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 0.00 41 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 42 6 0.03 -0.01 -0.01 0.01 0.00 0.00 0.05 -0.01 -0.02 43 1 0.05 0.00 -0.01 0.00 0.00 0.00 0.10 0.01 -0.01 44 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 0.02 45 1 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.02 46 6 0.05 -0.06 -0.01 0.11 -0.09 0.03 0.02 -0.03 -0.01 47 6 -0.09 -0.02 -0.02 -0.08 0.04 0.07 -0.07 -0.06 -0.11 48 6 0.02 -0.01 -0.01 0.01 -0.01 -0.08 0.02 -0.04 0.04 49 6 0.05 0.09 0.07 0.15 0.21 0.14 -0.04 -0.02 -0.01 50 6 0.01 0.02 -0.06 -0.10 -0.07 -0.11 0.02 0.02 -0.01 51 1 0.10 -0.09 0.02 0.18 -0.15 0.06 0.03 -0.03 0.00 52 1 -0.12 -0.01 -0.09 -0.37 -0.02 -0.27 0.07 -0.03 0.07 53 1 0.14 0.07 0.04 0.32 0.24 0.14 0.01 -0.05 -0.05 54 1 -0.07 0.00 0.02 -0.25 -0.13 -0.12 0.02 0.03 0.07 55 1 -0.14 -0.02 -0.01 -0.13 0.02 0.17 -0.11 -0.06 -0.08 56 8 0.00 0.03 0.00 0.02 0.02 -0.03 -0.03 0.04 0.03 57 8 0.05 0.03 0.02 0.01 -0.01 0.01 0.08 0.05 0.02 58 1 0.02 0.00 0.01 0.13 0.07 0.02 -0.15 -0.10 0.00 59 8 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.02 0.00 60 1 0.00 0.06 0.00 -0.02 -0.03 0.02 0.03 0.14 -0.01 61 8 -0.03 -0.06 -0.02 -0.06 -0.15 -0.04 0.01 0.02 0.01 62 1 0.01 -0.04 0.01 0.03 0.07 0.14 -0.03 -0.07 -0.07 63 6 -0.01 0.01 0.02 -0.03 0.01 0.01 0.00 0.00 0.00 64 8 0.00 -0.05 0.00 0.01 -0.07 0.00 0.00 -0.01 0.00 65 8 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 66 6 0.00 0.04 0.01 0.00 0.05 0.01 0.00 0.01 0.00 67 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 68 1 -0.01 0.02 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 69 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1118.0350 1119.7477 1126.0325 Red. masses -- 3.5624 4.2240 3.5596 Frc consts -- 2.6236 3.1204 2.6592 IR Inten -- 210.0593 58.9871 17.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 4 6 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.05 0.07 -0.04 -0.09 0.05 0.05 0.01 -0.01 0.00 7 1 0.07 0.00 0.03 0.11 0.01 0.01 -0.02 0.00 0.00 8 1 0.01 -0.05 -0.09 -0.01 -0.04 -0.07 0.00 0.01 0.02 9 1 0.05 0.00 -0.01 -0.01 -0.05 -0.02 0.00 0.00 0.00 10 8 -0.03 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 8 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.00 -0.01 0.00 12 8 0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 0.03 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.01 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.05 0.02 -0.03 0.05 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.06 -0.04 0.00 0.00 0.06 0.02 -0.02 0.00 -0.01 24 6 0.00 0.10 0.00 0.07 -0.07 -0.03 -0.02 0.03 0.00 25 6 -0.03 -0.03 -0.03 -0.06 -0.04 0.12 -0.01 0.01 -0.03 26 6 0.24 0.15 -0.01 -0.14 -0.08 -0.04 0.01 -0.03 0.01 27 6 -0.07 0.03 0.03 0.02 -0.07 0.04 0.00 0.02 0.00 28 1 0.17 -0.24 -0.02 -0.08 0.21 0.03 -0.02 -0.05 -0.03 29 1 -0.37 -0.03 -0.15 0.10 -0.04 0.24 -0.02 0.01 -0.03 30 1 0.33 0.27 0.05 -0.07 -0.11 -0.05 0.00 -0.08 -0.01 31 1 -0.13 -0.15 -0.09 0.01 -0.03 0.10 0.01 0.04 0.00 32 1 -0.02 0.20 0.06 0.07 -0.08 -0.03 0.02 0.00 0.01 33 8 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 34 8 0.00 -0.02 0.01 -0.06 0.00 -0.01 0.04 0.01 0.00 35 8 -0.01 0.01 0.00 0.05 0.04 -0.05 0.00 -0.01 0.01 36 1 -0.01 0.02 -0.06 0.02 -0.02 0.02 -0.02 -0.02 -0.02 37 8 -0.13 -0.16 0.00 0.07 0.08 0.00 0.01 0.01 0.00 38 1 0.14 0.23 0.16 -0.01 -0.03 -0.05 -0.02 -0.03 -0.02 39 6 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.01 40 8 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 41 8 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 43 1 0.02 0.02 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 44 1 -0.04 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 45 1 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 46 6 -0.01 0.03 -0.02 -0.05 0.10 -0.02 0.10 -0.15 0.00 47 6 0.05 0.06 0.11 0.14 0.10 0.18 0.01 -0.11 -0.05 48 6 -0.02 0.06 -0.05 -0.07 0.13 -0.07 0.01 0.25 0.03 49 6 0.05 0.00 0.01 0.11 -0.05 -0.03 0.06 -0.15 -0.04 50 6 0.00 0.02 0.01 0.03 0.03 0.08 -0.10 0.01 0.03 51 1 -0.01 0.01 -0.03 -0.09 0.13 -0.14 0.08 -0.12 0.03 52 1 -0.07 0.05 -0.07 -0.08 0.12 -0.08 0.01 0.39 -0.07 53 1 0.03 0.00 0.02 0.01 -0.04 0.00 0.17 -0.25 -0.16 54 1 -0.05 0.01 -0.02 -0.03 0.00 0.02 -0.07 0.04 0.13 55 1 0.07 0.07 0.04 0.21 0.13 0.04 -0.24 -0.08 -0.20 56 8 0.04 -0.04 -0.03 0.06 -0.08 -0.04 -0.07 0.12 0.02 57 8 -0.07 -0.05 -0.01 -0.14 -0.10 -0.03 0.02 0.01 0.04 58 1 0.21 0.13 0.01 0.36 0.24 0.02 0.47 0.26 0.06 59 8 -0.02 -0.02 0.00 -0.03 -0.04 -0.01 -0.04 -0.12 -0.04 60 1 -0.03 -0.19 0.01 -0.07 -0.42 0.03 -0.05 -0.23 -0.02 61 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.06 0.01 62 1 0.01 0.02 0.03 -0.01 0.11 0.05 -0.01 0.04 -0.02 63 6 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 64 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 66 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 67 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 68 1 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.04 0.02 69 1 0.00 0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 112 113 114 A A A Frequencies -- 1145.9500 1153.1116 1178.9045 Red. masses -- 2.8639 3.0268 1.3451 Frc consts -- 2.2158 2.3712 1.1014 IR Inten -- 22.3766 148.2548 8.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.03 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.06 -0.01 -0.06 0.04 -0.05 -0.10 0.00 0.00 0.00 3 6 0.04 -0.08 0.12 0.03 -0.08 0.10 0.00 0.00 0.00 4 6 0.08 0.02 -0.06 0.05 0.02 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 1 0.01 -0.20 0.42 0.03 -0.22 0.40 0.01 0.00 0.00 7 1 0.16 0.08 -0.03 -0.05 0.03 -0.02 -0.01 0.00 0.00 8 1 -0.11 -0.24 -0.37 -0.04 -0.07 -0.12 0.00 0.01 0.01 9 1 -0.16 -0.11 -0.18 0.08 -0.12 -0.28 0.00 0.00 -0.01 10 8 -0.05 0.00 0.01 -0.01 0.03 0.02 0.00 0.00 0.00 11 8 0.02 -0.02 0.03 -0.02 0.04 -0.02 0.00 0.00 0.00 12 8 -0.03 0.08 -0.04 -0.03 0.08 -0.04 0.00 0.00 0.00 13 1 0.13 -0.10 0.11 0.14 -0.11 0.13 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.05 0.08 -0.03 -0.07 0.10 -0.04 0.00 0.00 0.00 16 6 0.00 0.01 0.08 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.05 0.07 -0.10 0.01 0.01 -0.02 0.00 0.00 0.00 18 8 -0.04 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.04 -0.10 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.10 -0.18 0.20 -0.02 -0.03 0.03 0.00 0.00 0.00 21 1 0.00 0.09 0.07 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.11 0.25 -0.11 0.02 0.04 -0.02 0.00 0.00 0.00 23 6 -0.10 0.00 -0.04 0.18 -0.01 0.07 -0.02 0.01 -0.01 24 6 -0.03 0.03 -0.02 0.03 -0.04 0.04 0.04 0.04 0.02 25 6 0.01 -0.05 0.04 0.00 0.08 -0.08 0.00 0.00 -0.03 26 6 -0.03 0.07 0.02 0.07 -0.12 -0.02 0.00 -0.01 0.00 27 6 0.07 0.02 -0.06 -0.15 -0.01 0.09 0.01 0.02 0.00 28 1 -0.09 0.00 -0.03 0.20 -0.02 0.07 -0.01 -0.02 -0.01 29 1 -0.03 -0.06 0.12 0.00 0.10 -0.30 0.03 0.00 -0.03 30 1 -0.04 0.09 0.03 0.13 -0.28 -0.08 -0.08 0.00 0.00 31 1 0.09 0.05 -0.06 -0.23 -0.05 0.19 0.01 -0.01 -0.03 32 1 -0.02 -0.03 -0.06 0.02 0.08 0.12 0.03 0.04 0.03 33 8 0.04 -0.04 0.03 -0.07 0.06 -0.06 0.01 -0.03 0.00 34 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 35 8 0.02 0.02 -0.01 -0.03 -0.03 0.03 0.00 -0.01 0.01 36 1 0.04 0.06 -0.06 -0.07 -0.10 0.09 -0.01 -0.01 0.01 37 8 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 0.01 0.00 38 1 -0.03 -0.05 -0.01 0.00 0.06 -0.01 -0.02 -0.02 -0.01 39 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 40 8 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 41 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 42 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 0.00 -0.01 43 1 -0.07 -0.02 0.00 0.12 0.04 -0.01 0.07 -0.01 0.00 44 1 0.07 -0.01 -0.02 -0.11 0.01 0.03 -0.02 0.00 0.03 45 1 -0.01 -0.02 -0.02 0.03 0.04 0.03 -0.05 0.01 0.03 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 -0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 53 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.02 54 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.02 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 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.02 -0.03 -0.01 -0.03 0.00 -0.02 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.06 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.20 0.13 68 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.22 -0.50 -0.05 69 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.71 0.17 115 116 117 A A A Frequencies -- 1179.7597 1183.6069 1189.0942 Red. masses -- 2.9598 1.3526 1.4887 Frc consts -- 2.4272 1.1164 1.2402 IR Inten -- 118.3770 10.4060 76.3456 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 -0.03 -0.02 -0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.03 0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.03 -0.02 -0.02 0.01 0.00 0.00 0.01 0.06 -0.14 7 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.08 -0.01 8 1 0.00 0.03 0.04 0.00 0.01 0.01 0.01 0.05 0.06 9 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.05 0.08 0.12 10 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.06 0.00 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.09 -0.04 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.40 -0.36 0.37 21 1 0.01 0.02 -0.02 0.00 0.00 -0.01 0.16 0.52 -0.25 22 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 0.23 0.04 23 6 -0.08 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.00 0.01 24 6 0.16 0.15 0.11 0.04 0.03 0.03 0.01 0.00 0.01 25 6 -0.01 0.01 -0.12 -0.01 0.00 -0.03 0.00 0.01 -0.01 26 6 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 27 6 0.04 0.08 -0.01 0.01 0.02 0.00 -0.02 0.00 0.03 28 1 -0.02 -0.06 -0.04 0.00 0.00 0.00 0.03 0.02 0.03 29 1 0.12 0.01 -0.14 0.04 0.00 -0.03 0.04 0.01 -0.03 30 1 -0.31 -0.01 0.01 -0.08 0.00 0.00 0.00 -0.02 0.00 31 1 0.02 -0.03 -0.11 0.00 -0.02 -0.03 -0.05 -0.03 0.04 32 1 0.16 0.18 0.14 0.04 0.04 0.04 0.01 0.02 0.02 33 8 0.02 -0.13 0.00 0.01 -0.03 0.00 -0.01 0.00 -0.01 34 8 -0.13 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 35 8 -0.02 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.04 -0.04 0.06 -0.01 -0.01 0.02 -0.01 -0.02 0.02 37 8 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 38 1 -0.08 -0.07 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.00 39 6 0.02 0.04 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 40 8 -0.05 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.00 0.00 41 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.02 0.00 -0.08 0.02 -0.08 0.10 0.00 0.01 0.01 43 1 0.40 -0.06 0.03 -0.44 0.24 -0.10 -0.06 -0.02 0.01 44 1 -0.08 -0.01 0.17 -0.34 0.10 -0.21 0.07 -0.01 -0.02 45 1 -0.31 0.03 0.15 0.70 0.07 -0.16 -0.01 -0.02 -0.02 46 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.05 0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 -0.03 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 53 1 0.04 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 54 1 0.02 0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 55 1 0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.02 0.00 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 -0.03 -0.07 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 64 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.11 0.15 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 68 1 -0.13 0.23 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 69 1 -0.05 -0.36 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1193.0639 1196.6031 1205.5688 Red. masses -- 1.5797 1.5631 1.3905 Frc consts -- 1.3248 1.3187 1.1907 IR Inten -- 19.4736 103.1960 9.3011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.07 0.04 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.02 0.01 0.02 0.02 0.06 -0.15 0.00 0.00 0.00 7 1 0.04 0.01 0.01 -0.02 -0.09 -0.02 -0.01 -0.01 0.00 8 1 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 0.01 0.01 9 1 -0.02 0.00 0.01 -0.07 0.09 0.14 0.01 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.08 0.00 -0.04 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.02 0.01 -0.04 0.08 -0.04 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.03 0.02 0.07 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 -0.10 -0.01 -0.06 0.00 0.00 0.00 20 1 0.09 0.06 -0.06 0.23 -0.02 0.15 0.00 -0.01 0.01 21 1 -0.04 -0.12 0.09 -0.11 -0.28 0.47 0.00 0.00 0.01 22 1 0.07 -0.01 -0.04 0.41 0.39 -0.36 0.01 0.01 -0.01 23 6 0.00 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.04 0.04 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.00 25 6 -0.02 0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 26 6 0.03 -0.04 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 27 6 -0.02 0.02 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 28 1 0.03 0.22 0.09 0.03 -0.05 0.00 0.00 0.00 0.00 29 1 0.05 0.01 -0.04 0.04 0.01 -0.03 -0.01 0.00 0.01 30 1 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 31 1 -0.07 -0.02 0.07 -0.04 -0.03 0.02 0.00 0.00 0.00 32 1 0.06 0.06 0.06 0.00 0.01 0.01 -0.01 -0.01 -0.01 33 8 0.00 -0.04 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 34 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.00 -0.01 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.02 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 39 6 -0.04 -0.08 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.11 0.07 0.00 -0.02 -0.01 0.00 0.00 0.00 43 1 -0.49 -0.17 0.04 0.08 0.03 -0.01 -0.01 0.00 0.00 44 1 0.65 -0.09 -0.17 -0.12 0.02 0.03 0.01 0.00 0.00 45 1 -0.10 -0.20 -0.17 0.02 0.04 0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.09 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 53 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.01 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.07 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 -0.01 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 -0.05 -0.03 0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.12 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.70 0.22 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.18 -0.51 0.07 69 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.20 0.27 121 122 123 A A A Frequencies -- 1209.7730 1240.4721 1241.2091 Red. masses -- 2.1384 1.2834 1.3081 Frc consts -- 1.8439 1.1636 1.1874 IR Inten -- 90.8007 58.5742 27.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.04 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.16 0.07 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 4 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.13 0.09 0.04 -0.02 0.01 0.00 0.08 -0.05 0.00 7 1 0.30 0.20 0.04 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.03 -0.23 -0.31 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 -0.34 0.07 0.20 -0.01 0.00 0.01 0.06 0.00 -0.07 10 8 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.15 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.07 -0.06 -0.01 0.01 -0.01 0.04 -0.04 0.04 14 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.23 0.12 0.00 0.01 0.00 0.02 -0.04 0.02 16 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.03 0.16 -0.25 0.00 0.00 0.01 -0.01 0.01 -0.02 21 1 -0.01 -0.06 -0.17 0.00 0.00 0.01 0.00 0.00 -0.02 22 1 -0.15 -0.30 0.18 0.00 0.01 -0.01 -0.02 -0.03 0.02 23 6 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.03 0.01 24 6 0.01 0.00 0.01 0.01 0.01 0.00 0.01 -0.05 -0.01 25 6 0.01 0.01 -0.02 0.01 0.00 0.00 -0.08 0.01 -0.02 26 6 -0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.04 0.01 27 6 -0.03 -0.01 0.03 0.00 -0.02 0.00 -0.01 0.09 -0.01 28 1 0.05 -0.02 0.04 0.00 0.03 0.01 0.01 -0.12 -0.03 29 1 0.04 0.02 -0.09 -0.10 0.00 -0.06 0.54 0.01 0.28 30 1 0.02 -0.07 0.00 0.01 -0.08 -0.03 -0.09 0.42 0.18 31 1 -0.09 -0.02 0.12 0.00 0.03 0.06 0.00 -0.13 -0.29 32 1 0.00 0.02 0.02 -0.01 0.04 0.00 0.09 -0.11 0.01 33 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 34 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 36 1 -0.02 -0.02 0.02 0.01 0.02 -0.02 -0.07 -0.14 0.14 37 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 38 1 0.00 0.04 -0.01 -0.03 -0.05 -0.02 0.18 0.28 0.10 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.11 0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 44 1 -0.13 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 47 6 0.00 0.00 0.00 -0.03 -0.02 0.04 0.00 -0.01 0.00 48 6 0.00 0.00 0.00 -0.02 0.10 0.01 -0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.05 -0.02 0.00 0.02 -0.01 0.00 50 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.06 -0.06 0.02 0.01 -0.02 -0.03 52 1 0.00 0.00 0.00 0.11 0.20 0.02 0.09 0.02 0.05 53 1 0.00 0.00 0.00 -0.16 0.01 0.08 -0.09 0.03 0.06 54 1 0.00 0.00 0.00 -0.03 0.00 -0.10 -0.05 -0.02 -0.08 55 1 0.00 0.00 0.00 0.29 -0.13 0.55 0.05 -0.02 0.08 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.56 -0.34 -0.08 -0.09 -0.06 -0.01 59 8 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.07 -0.01 -0.01 -0.04 0.00 61 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.05 0.03 -0.01 0.07 0.02 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 68 1 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.00 69 1 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 124 125 126 A A A Frequencies -- 1246.9918 1256.2364 1268.5244 Red. masses -- 1.2398 1.2442 1.2872 Frc consts -- 1.1358 1.1569 1.2203 IR Inten -- 76.7719 20.4241 38.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.04 -0.03 0.14 -0.02 0.01 0.00 -0.11 0.03 0.09 7 1 0.26 0.55 0.16 0.00 -0.01 0.00 -0.02 -0.07 -0.01 8 1 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 9 1 0.03 -0.03 -0.05 -0.01 0.00 0.01 0.01 0.01 0.02 10 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 0.04 -0.03 14 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.28 -0.52 0.28 -0.01 0.02 -0.01 -0.05 0.10 -0.05 16 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 17 8 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.04 -0.13 0.20 0.00 0.00 0.00 -0.01 -0.02 0.04 21 1 0.02 0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.02 22 1 0.07 0.18 -0.11 0.00 0.00 0.00 0.00 0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 24 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.02 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.03 27 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.05 -0.04 28 1 -0.01 0.02 0.00 0.00 0.04 0.01 -0.08 0.48 0.13 29 1 0.01 0.00 0.00 -0.04 0.00 -0.07 0.09 0.01 -0.08 30 1 0.00 0.01 0.01 0.02 -0.05 -0.02 0.20 0.30 0.17 31 1 0.02 0.03 0.00 0.00 0.04 0.06 0.11 0.45 0.33 32 1 0.00 0.00 0.00 -0.01 0.05 0.01 0.03 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.07 0.06 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 1 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.17 0.25 0.10 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.03 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 -0.01 43 1 0.01 0.00 0.00 0.02 0.00 0.00 0.16 0.06 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.03 45 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.05 0.07 0.03 46 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.05 -0.08 0.05 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.43 -0.10 0.30 -0.03 0.00 -0.02 53 1 0.00 0.00 0.00 -0.25 0.31 0.34 0.01 -0.03 -0.02 54 1 0.00 0.00 0.00 -0.08 -0.05 -0.36 0.01 0.01 0.01 55 1 0.00 0.00 0.00 0.02 0.01 -0.14 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.08 0.05 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.03 -0.34 0.01 0.00 0.02 0.00 61 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.12 0.19 0.20 -0.01 0.01 -0.01 63 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1270.7286 1295.3964 1298.4258 Red. masses -- 1.4481 1.7048 1.9792 Frc consts -- 1.3777 1.6855 1.9660 IR Inten -- 74.7051 116.6512 82.9201 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 2 6 0.00 0.00 0.07 -0.02 -0.02 0.04 -0.02 -0.01 0.02 3 6 -0.07 0.11 0.01 0.07 0.06 -0.08 0.03 0.03 -0.04 4 6 0.02 -0.02 0.01 -0.11 0.01 0.01 -0.05 0.00 0.00 5 6 -0.04 -0.02 -0.02 0.04 0.03 0.03 0.02 0.01 0.02 6 1 0.54 -0.28 -0.12 0.00 -0.16 0.49 0.02 -0.09 0.24 7 1 0.11 -0.05 0.02 0.24 -0.42 -0.01 0.12 -0.22 -0.01 8 1 0.00 0.10 0.17 0.02 -0.03 -0.08 0.00 -0.03 -0.05 9 1 0.01 -0.11 -0.18 -0.22 -0.13 -0.02 -0.10 -0.06 -0.01 10 8 -0.02 0.00 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 11 8 0.01 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 12 8 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 13 1 0.29 -0.37 0.30 0.18 -0.23 0.21 0.10 -0.12 0.11 14 8 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 15 1 0.11 -0.21 0.12 -0.06 0.11 -0.07 -0.04 0.06 -0.03 16 6 0.00 0.02 0.04 -0.01 -0.03 -0.07 -0.01 -0.02 -0.05 17 8 0.01 0.00 -0.04 -0.01 0.00 0.05 0.00 0.00 0.03 18 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 20 1 0.03 0.06 -0.10 -0.03 -0.07 0.12 -0.02 -0.05 0.08 21 1 -0.01 -0.01 -0.06 0.01 0.00 0.08 0.01 0.00 0.05 22 1 -0.01 -0.06 0.04 0.01 0.05 -0.03 -0.01 0.02 -0.02 23 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.05 0.02 24 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 25 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 26 6 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 -0.04 0.03 27 6 -0.01 -0.03 0.00 0.02 0.04 0.02 0.00 -0.05 -0.05 28 1 -0.05 0.14 0.02 0.00 0.04 0.03 0.12 -0.34 -0.07 29 1 -0.09 0.00 -0.06 0.05 -0.01 0.11 -0.07 0.03 -0.26 30 1 0.05 0.03 0.02 -0.12 -0.16 -0.09 0.18 0.20 0.13 31 1 0.05 0.12 0.09 -0.05 -0.19 -0.13 0.10 0.23 0.12 32 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 38 1 0.03 0.03 0.01 -0.10 -0.14 -0.06 0.18 0.27 0.10 39 6 0.00 -0.01 -0.01 -0.03 -0.05 -0.04 0.06 0.11 0.09 40 8 0.01 0.01 0.01 0.04 0.03 0.02 -0.09 -0.08 -0.05 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 42 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.07 0.04 0.02 43 1 0.04 0.01 0.00 0.14 0.05 0.00 -0.31 -0.11 0.00 44 1 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.12 0.03 -0.05 45 1 0.01 0.02 0.01 0.05 0.06 0.02 -0.11 -0.14 -0.05 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 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 0.02 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 51 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.07 52 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.12 0.02 0.05 53 1 0.00 0.01 0.01 -0.01 0.01 0.01 0.04 -0.04 -0.05 54 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.10 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.13 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.01 0.00 0.01 0.00 0.01 0.01 -0.03 -0.09 -0.07 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 -0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 130 131 132 A A A Frequencies -- 1298.9529 1319.7141 1321.3783 Red. masses -- 1.2326 1.7876 1.2822 Frc consts -- 1.2253 1.8344 1.3190 IR Inten -- 141.1569 142.7076 16.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.07 -0.01 -0.08 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.06 0.01 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.00 6 1 0.00 0.01 -0.03 -0.30 0.06 0.34 0.00 0.00 -0.01 7 1 -0.01 0.03 0.00 0.07 0.25 0.11 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.08 0.30 0.46 0.00 0.00 -0.01 9 1 0.02 0.01 0.00 -0.38 -0.18 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.02 0.06 0.14 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.05 0.11 -0.19 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 -0.01 0.06 0.02 0.08 -0.07 0.02 0.02 -0.02 0.00 29 1 -0.03 -0.01 0.10 0.17 0.01 -0.02 0.02 0.00 0.00 30 1 -0.04 -0.02 -0.01 0.07 0.02 0.00 0.02 -0.01 0.00 31 1 -0.01 -0.03 -0.02 -0.08 -0.01 0.16 0.01 0.00 -0.01 32 1 0.03 -0.05 0.00 0.04 -0.03 0.01 0.07 -0.05 0.02 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.03 -0.05 -0.04 -0.06 0.06 0.01 0.02 -0.01 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 1 -0.02 -0.03 -0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 39 6 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 44 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.03 0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 46 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.12 47 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 48 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.01 0.06 0.05 0.00 0.00 0.00 0.01 -0.07 -0.02 50 6 0.00 -0.04 -0.06 0.00 0.00 0.00 0.01 -0.02 0.01 51 1 -0.03 0.07 0.23 0.00 0.00 0.01 0.14 -0.05 0.74 52 1 0.43 0.07 0.19 0.00 0.00 0.00 -0.21 -0.12 -0.06 53 1 0.15 -0.11 -0.13 -0.01 -0.02 -0.02 -0.11 0.16 0.21 54 1 -0.09 -0.01 0.42 -0.02 -0.01 0.01 -0.24 -0.07 0.36 55 1 0.17 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.07 56 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.08 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 59 8 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 60 1 -0.05 -0.47 0.01 0.00 -0.01 0.00 0.02 0.13 0.00 61 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 -0.12 -0.30 -0.24 -0.01 0.00 -0.01 0.07 0.15 0.13 63 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.03 0.00 0.02 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 66 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1327.0390 1332.9340 1334.1813 Red. masses -- 1.3402 2.5822 1.7246 Frc consts -- 1.3905 2.7031 1.8088 IR Inten -- 16.0043 123.2423 349.7218 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.06 0.02 -0.01 -0.10 -0.04 0.01 2 6 0.02 0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.02 3 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.02 0.03 -0.01 4 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 5 6 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 6 1 0.09 -0.01 -0.13 0.03 0.00 -0.08 -0.06 -0.01 0.19 7 1 -0.02 -0.01 -0.02 -0.04 0.07 0.00 0.08 -0.13 0.00 8 1 -0.01 0.01 0.02 0.00 0.09 0.14 0.00 -0.15 -0.23 9 1 -0.10 -0.05 -0.02 -0.26 -0.15 -0.09 0.43 0.27 0.19 10 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.01 11 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.03 -0.05 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 15 1 -0.01 0.02 -0.01 -0.03 0.06 -0.03 0.06 -0.12 0.06 16 6 -0.01 -0.02 -0.05 -0.01 -0.02 -0.05 0.02 0.04 0.09 17 8 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.03 20 1 -0.01 -0.03 0.06 -0.01 -0.03 0.06 0.03 0.06 -0.11 21 1 0.00 -0.01 0.05 0.00 -0.01 0.04 -0.01 0.01 -0.08 22 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.03 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 24 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 25 6 -0.04 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.00 0.02 26 6 -0.01 0.12 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 27 6 0.01 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 28 1 -0.02 0.01 -0.01 0.04 0.04 0.04 -0.28 0.11 -0.11 29 1 0.65 0.05 -0.24 -0.10 -0.04 0.27 0.14 0.04 -0.24 30 1 0.34 -0.19 -0.12 -0.17 0.03 0.02 0.18 -0.09 -0.04 31 1 -0.03 0.00 0.12 -0.06 0.07 0.16 0.10 -0.07 -0.27 32 1 0.06 0.06 0.07 0.04 -0.11 -0.04 -0.07 0.20 0.08 33 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 36 1 -0.15 -0.25 0.23 0.04 0.07 -0.06 -0.03 -0.06 0.05 37 8 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 38 1 -0.14 -0.24 -0.06 -0.05 -0.07 -0.03 0.03 0.04 0.02 39 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 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 -0.01 0.00 0.01 45 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.06 -0.01 -0.05 0.02 0.00 -0.02 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.01 50 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.01 51 1 0.01 0.00 0.00 0.11 -0.08 -0.31 0.05 -0.03 -0.09 52 1 0.01 -0.01 0.01 0.04 0.13 -0.05 0.03 0.05 -0.02 53 1 -0.03 -0.10 -0.07 0.09 0.20 0.21 0.03 0.05 0.06 54 1 -0.03 -0.01 0.03 -0.04 0.02 0.10 0.04 0.03 0.06 55 1 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 56 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 61 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 62 1 -0.05 0.00 -0.04 0.11 0.20 0.19 0.03 0.08 0.06 63 6 -0.01 -0.01 0.01 -0.12 -0.10 0.22 -0.05 -0.04 0.09 64 8 0.00 0.01 -0.01 0.04 0.12 -0.10 0.02 0.05 -0.04 65 8 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 66 6 0.00 -0.01 0.00 -0.01 -0.09 0.03 0.00 -0.04 0.01 67 1 0.00 0.00 0.00 -0.08 0.03 0.02 -0.03 0.01 0.01 68 1 0.00 0.02 -0.01 0.06 0.35 -0.08 0.02 0.14 -0.03 69 1 0.01 0.01 -0.01 0.10 0.19 -0.11 0.04 0.08 -0.04 136 137 138 A A A Frequencies -- 1340.5782 1342.4446 1347.2062 Red. masses -- 1.6534 1.3167 1.4018 Frc consts -- 1.7507 1.3981 1.4990 IR Inten -- 48.5374 66.6502 37.6587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.02 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 4 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.08 0.03 -0.02 0.02 0.01 0.00 0.00 7 1 0.03 -0.08 -0.01 0.01 -0.08 -0.01 0.00 -0.02 0.00 8 1 -0.01 -0.09 -0.13 -0.01 -0.10 -0.15 0.00 -0.02 -0.03 9 1 0.12 0.13 0.15 0.18 0.14 0.14 0.02 0.03 0.03 10 8 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.01 -0.02 0.01 -0.01 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 -0.04 0.04 0.02 -0.03 0.03 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 0.03 -0.06 0.03 0.04 -0.07 0.03 0.01 -0.01 0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.02 -0.04 0.01 0.02 -0.03 0.00 0.00 -0.01 21 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.05 0.00 0.00 -0.10 0.02 -0.01 -0.01 0.00 0.00 24 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 25 6 -0.05 -0.01 -0.07 -0.01 -0.01 0.01 -0.02 0.00 -0.01 26 6 0.12 0.05 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 27 6 -0.07 -0.07 -0.04 0.04 0.00 0.02 0.00 -0.02 -0.01 28 1 -0.17 0.12 -0.06 0.74 -0.22 0.31 0.07 -0.02 0.02 29 1 0.07 -0.07 0.50 0.04 0.00 -0.07 0.09 0.01 0.04 30 1 -0.25 -0.06 -0.04 -0.02 0.02 0.00 0.02 -0.02 -0.01 31 1 0.14 0.37 0.12 -0.04 0.05 0.22 0.01 0.06 0.06 32 1 0.13 -0.24 -0.05 0.07 -0.23 -0.12 0.08 -0.02 0.04 33 8 -0.01 0.01 0.00 0.01 0.03 -0.03 0.00 0.01 -0.01 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.03 -0.03 -0.03 -0.06 0.04 0.01 0.01 0.00 37 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.19 -0.31 -0.10 -0.03 -0.06 -0.02 -0.03 -0.05 -0.02 39 6 0.03 0.07 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 40 8 -0.04 -0.04 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 41 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 43 1 -0.12 -0.04 0.00 0.06 0.02 0.00 -0.04 0.00 -0.01 44 1 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 -0.05 -0.06 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 46 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.07 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 49 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 50 6 0.02 0.01 0.02 0.01 0.00 0.01 -0.03 0.00 -0.10 51 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.13 0.13 -0.08 52 1 -0.03 -0.05 0.02 -0.01 -0.02 0.01 0.15 0.38 -0.13 53 1 -0.03 -0.06 -0.07 -0.03 -0.03 -0.02 0.22 0.32 0.30 54 1 -0.12 -0.06 -0.09 -0.07 -0.03 -0.04 0.29 0.20 0.42 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.07 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -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 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 60 1 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 62 1 -0.03 -0.06 -0.05 -0.01 0.00 -0.01 0.12 0.25 0.22 63 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.06 64 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.03 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 -0.01 0.00 0.00 0.02 -0.01 67 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.01 68 1 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 -0.09 0.02 69 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.05 0.02 139 140 141 A A A Frequencies -- 1362.8223 1363.0955 1363.9682 Red. masses -- 1.3336 1.2715 1.3287 Frc consts -- 1.4593 1.3920 1.4564 IR Inten -- 7.8192 6.0916 7.7433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.07 0.07 0.00 0.02 -0.02 0.00 0.01 -0.01 4 6 -0.09 0.05 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.08 -0.14 -0.04 0.02 0.04 -0.02 0.01 0.02 7 1 0.63 -0.38 0.05 -0.17 0.10 -0.01 -0.10 0.07 -0.01 8 1 0.04 0.15 0.20 -0.01 -0.04 -0.06 -0.01 -0.02 -0.03 9 1 0.18 0.03 -0.15 -0.05 -0.01 0.04 -0.02 -0.01 0.01 10 8 -0.01 0.00 0.01 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 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.17 0.24 -0.19 0.05 -0.07 0.05 0.03 -0.04 0.03 14 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.04 -0.09 0.05 -0.01 0.02 -0.01 -0.01 0.02 -0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.01 25 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 0.01 0.03 0.01 0.03 0.02 -0.01 0.00 -0.01 29 1 0.00 -0.01 0.02 -0.01 -0.01 0.05 0.02 0.00 0.00 30 1 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.10 -0.02 -0.01 31 1 0.07 0.04 -0.08 -0.02 -0.03 0.01 -0.01 -0.04 -0.02 32 1 0.06 -0.10 -0.03 0.10 -0.15 -0.05 0.07 -0.09 -0.01 33 8 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.03 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 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 -0.01 0.00 0.02 0.00 0.01 44 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.01 -0.02 0.02 0.02 -0.04 -0.04 0.01 -0.06 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 48 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.04 0.02 49 6 -0.01 0.01 0.00 0.02 0.03 0.00 -0.08 0.03 -0.01 50 6 -0.03 -0.01 0.02 -0.11 -0.02 0.02 0.03 -0.01 0.09 51 1 0.05 -0.03 0.10 0.05 0.01 0.28 0.21 -0.18 0.22 52 1 0.02 0.03 -0.01 -0.04 -0.19 0.07 0.22 0.54 -0.18 53 1 0.07 -0.01 -0.03 -0.02 -0.05 -0.06 0.48 0.05 -0.10 54 1 0.21 0.07 -0.10 0.78 0.30 -0.16 -0.02 -0.10 -0.39 55 1 0.02 0.00 0.00 0.12 0.01 -0.05 -0.06 0.01 0.07 56 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.03 0.01 59 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 60 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 62 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.04 -0.01 63 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1382.6287 1386.6483 1393.4052 Red. masses -- 1.3323 1.3751 1.5781 Frc consts -- 1.5006 1.5579 1.8053 IR Inten -- 49.5854 21.3867 47.2339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.13 0.04 -0.02 2 6 0.04 -0.01 -0.06 0.01 0.00 0.00 -0.04 -0.05 -0.09 3 6 -0.04 0.01 0.03 -0.01 0.00 0.00 0.02 0.06 0.00 4 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 6 1 0.11 -0.07 -0.03 0.01 0.00 -0.02 -0.01 -0.02 0.20 7 1 0.11 -0.21 -0.01 0.00 -0.02 0.00 0.05 0.19 0.04 8 1 -0.01 -0.06 -0.09 0.00 -0.02 -0.03 0.03 0.22 0.35 9 1 -0.22 0.05 0.28 -0.03 -0.01 0.01 0.35 0.43 0.56 10 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.04 0.02 11 8 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.09 -0.11 0.07 14 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 15 1 0.05 -0.11 0.06 0.01 -0.02 0.01 -0.05 0.12 -0.06 16 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.05 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.05 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 0.00 -0.04 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 24 6 0.01 -0.04 -0.02 -0.01 0.05 0.07 0.00 -0.01 0.00 25 6 -0.01 0.02 -0.02 -0.01 0.01 -0.10 0.00 0.00 -0.01 26 6 0.00 -0.01 0.02 -0.09 0.02 0.03 -0.01 0.00 0.01 27 6 0.07 0.04 -0.05 0.03 0.01 0.00 0.01 0.00 0.01 28 1 -0.13 0.04 -0.03 -0.10 -0.01 -0.04 0.03 0.04 0.03 29 1 0.00 -0.01 0.19 -0.04 -0.03 0.22 0.00 -0.01 0.07 30 1 0.02 0.07 0.05 0.63 -0.13 -0.01 0.02 -0.08 -0.02 31 1 -0.45 -0.27 0.50 -0.09 -0.18 -0.02 -0.02 -0.04 0.01 32 1 -0.16 0.30 0.11 0.21 -0.45 -0.15 -0.03 0.03 0.01 33 8 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 34 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 36 1 0.02 0.03 -0.03 0.13 0.21 -0.19 0.02 0.03 -0.02 37 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 38 1 0.03 0.02 0.01 0.07 0.08 0.04 0.01 0.07 0.00 39 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 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 0.00 -0.01 0.00 0.00 44 1 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 45 1 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 46 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 51 1 -0.01 0.02 0.06 -0.04 0.02 -0.13 -0.01 0.01 0.00 52 1 0.00 0.00 0.00 -0.03 -0.14 0.06 0.00 -0.02 0.01 53 1 0.04 0.02 0.00 -0.01 0.04 0.05 0.01 0.01 0.00 54 1 0.03 0.00 -0.03 -0.12 -0.03 0.04 -0.01 0.00 -0.01 55 1 0.01 0.00 0.00 0.02 -0.01 0.01 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 0.02 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 -0.01 -0.02 -0.01 0.03 -0.03 0.01 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1401.8707 1406.3105 1407.1488 Red. masses -- 1.3040 1.5168 1.3711 Frc consts -- 1.5099 1.7674 1.5995 IR Inten -- 1.1483 46.6961 3.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 0.04 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.05 0.05 -0.03 7 1 -0.01 0.03 0.00 0.00 0.04 0.00 -0.01 0.07 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.05 -0.03 -0.09 0.07 -0.04 -0.13 0.15 -0.05 -0.22 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.05 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 -0.01 -0.01 -0.12 -0.06 -0.05 -0.05 -0.05 24 6 0.00 -0.04 -0.03 0.02 0.02 0.06 0.01 -0.06 -0.03 25 6 -0.01 0.03 -0.02 -0.01 -0.03 0.01 -0.01 0.04 -0.06 26 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 27 6 -0.01 -0.02 0.01 0.01 0.04 0.05 0.01 0.00 0.04 28 1 0.12 -0.06 0.04 0.09 0.46 0.22 0.28 0.21 0.21 29 1 0.06 0.02 0.11 -0.03 -0.03 -0.06 0.03 0.00 0.31 30 1 0.07 -0.03 -0.01 0.01 -0.05 -0.03 0.22 -0.11 -0.03 31 1 0.09 0.08 -0.04 -0.06 -0.16 -0.08 0.08 0.00 -0.08 32 1 0.05 0.25 0.24 -0.38 -0.11 -0.39 -0.07 0.39 0.27 33 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 35 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 36 1 0.06 0.10 -0.10 -0.07 -0.10 0.11 0.09 0.15 -0.14 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 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.03 0.09 0.03 0.02 0.05 0.02 40 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 41 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 43 1 0.01 0.00 0.00 -0.10 -0.03 -0.01 -0.06 -0.03 0.00 44 1 -0.01 0.00 -0.01 -0.05 0.03 -0.01 -0.04 0.03 -0.01 45 1 0.00 -0.01 0.00 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 46 6 0.05 -0.03 -0.03 0.04 -0.02 -0.03 -0.04 0.02 0.02 47 6 -0.03 0.00 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 48 6 0.03 0.07 -0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 49 6 -0.07 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 50 6 0.02 0.01 0.03 0.00 0.00 0.01 -0.01 -0.01 -0.01 51 1 -0.39 0.37 0.08 -0.30 0.29 0.11 0.30 -0.28 -0.07 52 1 -0.01 -0.35 0.17 0.03 0.07 -0.02 -0.02 0.04 -0.03 53 1 0.42 0.07 -0.01 0.03 0.03 0.02 -0.10 0.01 0.01 54 1 -0.04 -0.04 -0.18 -0.07 -0.03 -0.04 0.05 0.02 0.07 55 1 0.15 -0.05 0.21 -0.22 -0.02 0.07 0.14 0.03 -0.12 56 8 -0.01 -0.02 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 57 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 1 0.06 0.03 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 59 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 61 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.05 0.07 0.08 0.00 -0.01 -0.01 -0.02 -0.08 -0.05 63 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 69 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 148 149 150 A A A Frequencies -- 1412.8065 1422.4821 1427.1393 Red. masses -- 1.2816 1.3154 1.3869 Frc consts -- 1.5072 1.5682 1.6643 IR Inten -- 17.6144 7.3899 18.5160 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 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.02 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.03 0.00 0.03 0.04 0.00 -0.04 -0.10 0.00 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.07 -0.03 24 6 0.00 0.02 0.02 0.03 -0.01 0.04 -0.07 0.02 -0.07 25 6 0.00 -0.02 0.03 -0.02 0.00 -0.03 0.04 0.01 0.04 26 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 28 1 -0.05 0.14 0.03 -0.01 -0.17 -0.07 0.02 0.23 0.10 29 1 0.01 0.00 -0.18 0.02 -0.02 0.12 -0.05 0.03 -0.15 30 1 -0.11 0.03 0.00 0.10 0.02 0.01 -0.11 -0.04 -0.02 31 1 -0.05 -0.06 0.00 0.03 0.07 0.02 -0.03 -0.09 -0.06 32 1 -0.09 -0.15 -0.20 -0.29 0.10 -0.14 0.61 -0.16 0.34 33 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 34 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.02 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 -0.05 -0.08 0.08 0.00 0.00 0.01 0.03 0.04 -0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.02 0.06 0.01 39 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.04 0.02 40 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 -0.03 -0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 -0.01 44 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 45 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.04 -0.02 0.00 46 6 -0.04 0.02 0.04 0.05 -0.04 -0.01 0.03 -0.03 0.00 47 6 -0.06 0.00 -0.04 -0.05 0.01 0.02 -0.02 0.01 0.01 48 6 0.04 0.04 -0.01 -0.05 -0.05 0.00 -0.04 -0.03 0.00 49 6 -0.05 -0.02 0.00 0.05 0.01 -0.01 0.02 0.00 0.02 50 6 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.02 0.00 51 1 0.23 -0.23 -0.13 -0.26 0.24 0.08 -0.19 0.17 0.00 52 1 -0.06 -0.22 0.08 0.08 0.31 -0.13 0.10 0.19 -0.05 53 1 0.26 0.09 0.04 -0.14 0.05 0.06 -0.15 -0.13 -0.07 54 1 -0.06 -0.03 0.06 0.00 0.01 -0.05 -0.06 -0.01 -0.02 55 1 0.71 0.02 0.00 0.53 0.11 -0.29 0.24 0.06 -0.16 56 8 0.00 0.03 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 57 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 58 1 0.17 0.09 0.02 0.09 0.06 0.02 0.05 0.03 0.01 59 8 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 60 1 0.00 0.00 0.00 0.04 0.30 -0.02 0.03 0.20 -0.02 61 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 62 1 0.01 0.05 0.03 -0.05 -0.13 -0.10 0.02 0.05 0.03 63 6 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.01 68 1 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 69 1 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 151 152 153 A A A Frequencies -- 1435.6861 1443.1679 1445.0738 Red. masses -- 1.3229 1.4635 1.2961 Frc consts -- 1.6065 1.7959 1.5946 IR Inten -- 24.2554 45.5213 60.9426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.04 0.00 0.05 0.00 0.00 0.00 0.02 0.01 -0.04 3 6 0.06 -0.01 0.03 0.02 0.00 0.02 0.06 0.00 0.08 4 6 -0.04 -0.03 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.23 -0.20 -0.07 0.12 -0.09 -0.27 0.48 -0.35 7 1 0.10 0.13 0.03 0.04 -0.01 0.01 0.14 -0.10 0.01 8 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 9 1 0.33 0.00 -0.30 0.01 0.01 -0.01 -0.07 0.02 0.05 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 13 1 0.12 -0.17 0.13 0.06 -0.09 0.07 0.25 -0.35 0.27 14 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.05 0.11 -0.06 0.00 0.00 0.00 0.03 -0.05 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 26 6 0.01 0.04 0.06 0.01 0.00 -0.01 0.01 -0.03 -0.04 27 6 0.04 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 28 1 -0.10 -0.08 -0.07 -0.02 0.00 -0.01 -0.01 0.00 -0.01 29 1 0.02 -0.03 0.06 0.05 0.02 -0.07 -0.02 0.02 -0.08 30 1 -0.29 -0.31 -0.07 -0.01 0.05 0.01 0.15 0.27 0.07 31 1 -0.23 -0.10 0.32 -0.02 0.00 0.02 0.01 0.01 -0.06 32 1 0.10 -0.08 0.02 0.01 -0.01 -0.01 0.03 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 1 -0.05 -0.09 0.08 0.02 0.03 -0.04 0.03 0.05 -0.05 37 8 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.03 38 1 0.16 0.30 0.07 -0.02 -0.04 -0.01 -0.12 -0.25 -0.05 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 47 6 -0.01 0.00 0.00 0.01 0.04 -0.10 0.00 -0.01 0.03 48 6 0.01 0.00 0.00 -0.12 0.02 -0.03 0.02 0.00 0.00 49 6 -0.01 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 -0.01 50 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 51 1 -0.01 0.01 0.00 0.10 -0.07 0.00 -0.02 0.02 -0.01 52 1 0.00 0.02 -0.01 0.26 -0.04 0.21 -0.05 0.00 -0.04 53 1 -0.03 -0.07 -0.05 0.03 0.09 0.09 0.02 0.03 0.01 54 1 -0.02 -0.01 0.00 0.07 0.05 0.12 -0.01 -0.01 -0.03 55 1 0.04 0.00 0.00 -0.17 -0.09 0.45 0.02 0.02 -0.13 56 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 57 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 58 1 0.01 0.00 0.00 0.33 0.19 0.05 -0.10 -0.05 -0.02 59 8 0.00 0.00 0.00 0.03 -0.03 0.02 -0.01 0.00 0.00 60 1 0.00 -0.04 0.00 0.07 0.52 -0.02 -0.01 -0.09 0.00 61 8 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 62 1 0.01 0.09 0.05 -0.07 -0.18 -0.13 0.01 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.02 0.05 0.02 0.01 -0.01 0.00 68 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.01 154 155 156 A A A Frequencies -- 1452.6039 1453.9627 1463.2961 Red. masses -- 1.4065 1.4555 1.5475 Frc consts -- 1.7485 1.8128 1.9523 IR Inten -- 25.6479 42.2037 4.8264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 -0.01 0.01 0.05 0.02 -0.01 2 6 -0.01 0.00 0.01 -0.03 -0.01 0.01 -0.07 -0.01 0.07 3 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.06 4 6 -0.03 -0.04 -0.02 -0.08 -0.10 -0.06 0.05 0.05 0.04 5 6 0.02 0.01 0.00 0.04 0.03 0.01 -0.03 -0.02 0.00 6 1 0.11 -0.10 0.02 0.25 -0.17 -0.02 -0.16 -0.01 0.18 7 1 0.06 0.16 0.02 0.20 0.39 0.05 -0.18 -0.19 -0.04 8 1 0.01 -0.01 -0.02 0.04 -0.03 -0.05 -0.02 0.04 0.07 9 1 0.09 0.01 -0.06 0.14 0.03 -0.07 0.36 0.04 -0.24 10 8 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 12 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 13 1 -0.04 0.05 -0.04 -0.04 0.06 -0.04 -0.04 0.06 -0.05 14 8 0.01 0.00 0.01 0.03 0.00 0.04 -0.01 0.00 -0.02 15 1 -0.07 0.13 -0.06 -0.17 0.32 -0.16 0.09 -0.17 0.09 16 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.03 21 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.01 23 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 24 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.04 0.01 0.04 0.01 0.01 0.01 0.01 0.00 0.00 26 6 0.02 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.03 -0.03 27 6 0.01 0.01 -0.01 0.02 0.03 -0.01 0.03 0.02 -0.03 28 1 -0.05 0.02 -0.01 -0.06 -0.03 -0.04 -0.07 -0.04 -0.04 29 1 0.16 0.05 -0.22 -0.09 0.00 -0.01 -0.07 -0.01 0.01 30 1 -0.11 0.02 0.01 0.20 0.36 0.10 0.12 0.24 0.07 31 1 -0.08 -0.03 0.10 -0.11 -0.06 0.09 -0.17 -0.08 0.19 32 1 0.08 -0.07 -0.01 0.06 -0.01 0.03 0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.08 0.13 -0.14 0.00 0.00 0.00 -0.03 -0.05 0.05 37 8 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.02 38 1 -0.02 -0.02 -0.01 -0.18 -0.34 -0.08 -0.13 -0.24 -0.06 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 44 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 46 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 47 6 0.04 -0.05 0.09 -0.01 0.02 -0.03 0.02 -0.03 0.05 48 6 -0.03 0.04 -0.05 0.01 -0.01 0.02 -0.05 0.01 -0.06 49 6 0.00 -0.02 -0.05 0.00 0.01 0.02 -0.02 0.00 0.06 50 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 51 1 0.01 -0.02 -0.04 -0.01 0.01 0.01 0.05 -0.05 0.01 52 1 0.01 -0.12 0.05 0.00 0.05 -0.02 0.20 -0.06 0.11 53 1 0.30 0.36 0.24 -0.12 -0.15 -0.10 0.13 -0.20 -0.15 54 1 0.02 0.02 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.06 55 1 -0.10 0.04 -0.35 0.04 -0.01 0.10 -0.04 0.02 -0.20 56 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 57 8 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 58 1 -0.23 -0.12 -0.03 0.07 0.04 0.01 -0.10 -0.05 -0.01 59 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 60 1 0.02 0.16 0.00 -0.01 -0.05 0.00 0.03 0.23 -0.01 61 8 -0.01 -0.01 0.04 0.00 0.00 -0.02 0.01 0.00 -0.02 62 1 -0.08 -0.35 -0.22 0.04 0.14 0.09 0.06 0.23 0.15 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 0.01 0.00 67 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 69 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 157 158 159 A A A Frequencies -- 1464.1735 1485.7698 1504.5839 Red. masses -- 1.5411 1.2767 1.1935 Frc consts -- 1.9466 1.6605 1.5919 IR Inten -- 50.6235 26.8643 4.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.11 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 0.03 -0.19 -0.02 0.00 0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 25 6 -0.02 0.01 0.02 -0.11 0.03 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 -0.06 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 29 1 0.07 0.04 -0.13 0.30 0.10 -0.28 -0.01 0.00 0.00 30 1 0.01 0.15 0.04 -0.14 -0.07 -0.01 0.01 0.00 0.00 31 1 -0.15 -0.06 0.18 0.00 0.03 0.04 0.00 0.00 0.00 32 1 0.14 -0.05 0.05 -0.17 -0.02 -0.16 0.02 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.00 0.02 -0.06 0.02 0.00 0.00 0.00 36 1 0.08 0.13 -0.12 0.31 0.48 -0.44 -0.01 -0.01 0.01 37 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.09 -0.15 -0.04 0.02 0.06 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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 44 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 46 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 47 6 -0.03 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.01 48 6 0.07 -0.02 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 49 6 0.03 0.00 -0.07 0.00 0.02 0.04 0.00 0.00 -0.01 50 6 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.07 0.07 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.03 52 1 -0.26 0.09 -0.15 0.05 0.04 0.00 -0.01 0.00 0.00 53 1 -0.19 0.23 0.17 -0.13 -0.24 -0.17 -0.01 0.03 0.02 54 1 0.01 0.02 -0.08 0.00 -0.01 0.01 -0.02 0.00 0.00 55 1 0.06 -0.03 0.26 0.01 0.00 0.01 -0.01 0.00 0.03 56 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.12 0.06 0.01 0.02 0.01 0.00 0.01 0.00 0.00 59 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.04 -0.30 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 61 8 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 62 1 -0.07 -0.29 -0.18 0.10 0.20 0.16 -0.01 -0.04 -0.02 63 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.06 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 66 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.08 0.03 67 1 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.04 -0.35 -0.18 68 1 -0.01 0.05 -0.01 0.00 -0.03 0.01 0.29 -0.58 0.07 69 1 0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.14 -0.48 -0.38 160 161 162 A A A Frequencies -- 1513.5996 1515.5711 1521.5368 Red. masses -- 1.1825 1.2181 1.0443 Frc consts -- 1.5962 1.6485 1.4244 IR Inten -- 7.8377 8.0914 12.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 0.01 0.01 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 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 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 -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.14 0.22 -0.55 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.03 0.38 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.19 0.59 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.02 -0.01 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 0.02 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.06 0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.01 -0.01 0.01 41 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.09 -0.01 0.02 0.02 -0.04 0.03 43 1 0.00 0.00 0.00 0.49 0.19 0.07 -0.01 0.64 -0.19 44 1 0.00 0.00 0.00 0.60 -0.21 -0.18 0.09 0.03 -0.53 45 1 0.00 0.00 0.00 0.46 0.18 -0.14 -0.41 0.01 0.31 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 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -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 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.02 0.00 68 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 69 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 163 164 165 A A A Frequencies -- 1523.1779 1528.1040 1529.4182 Red. masses -- 1.0726 1.0484 1.0573 Frc consts -- 1.4662 1.4423 1.4572 IR Inten -- 17.5313 11.5594 9.1846 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 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.65 0.02 0.27 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.05 0.57 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.13 -0.39 -0.04 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 -0.01 -0.01 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 0.00 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 0.02 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 0.00 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 0.03 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 44 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 45 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 0.00 0.00 -0.01 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 0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 52 1 0.01 -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 0.01 54 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.02 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 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 63 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 64 8 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 65 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.03 -0.05 0.00 0.00 0.00 0.06 0.01 0.01 67 1 0.46 -0.46 0.12 0.00 0.00 0.00 -0.35 -0.24 -0.50 68 1 -0.23 0.15 0.01 0.00 0.00 0.00 -0.60 -0.23 0.27 69 1 -0.21 -0.28 0.60 0.00 0.00 0.00 0.10 0.24 0.13 166 167 168 A A A Frequencies -- 1539.2018 1539.7113 1704.2069 Red. masses -- 1.0511 1.0525 8.1745 Frc consts -- 1.4672 1.4701 13.9880 IR Inten -- 20.6032 11.4864 61.7293 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 -0.17 0.27 0.47 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.30 -0.45 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.03 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.13 0.09 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.26 0.33 0.31 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.05 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.07 -0.04 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 19 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.00 0.00 0.00 20 1 0.02 0.01 -0.02 0.17 0.09 -0.22 -0.01 0.00 -0.02 21 1 0.01 0.02 0.07 0.09 0.20 0.65 -0.01 0.01 -0.04 22 1 -0.06 0.02 0.03 -0.59 0.16 0.25 0.03 0.03 -0.02 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 -0.01 28 1 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 0.00 0.01 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 -0.02 -0.01 -0.01 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 43 1 -0.39 0.11 -0.15 0.04 -0.01 0.02 0.00 0.00 0.00 44 1 0.26 -0.19 0.45 -0.03 0.02 -0.05 0.00 0.00 0.00 45 1 0.08 0.53 0.45 -0.01 -0.06 -0.05 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 0.01 0.00 -0.03 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 -0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 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 0.00 169 170 171 A A A Frequencies -- 1808.1657 1814.0765 1818.6718 Red. masses -- 12.1971 12.0905 12.5918 Frc consts -- 23.4955 23.4425 24.5385 IR Inten -- 412.2900 259.5816 243.9925 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 -0.01 0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 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 -0.02 -0.04 6 1 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.01 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.03 0.05 9 1 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 16 6 0.03 0.02 -0.02 0.02 0.02 -0.02 0.53 0.48 -0.38 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 18 8 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.35 -0.31 0.24 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.07 0.05 -0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.06 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.07 0.01 23 6 -0.04 0.01 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.01 0.08 0.05 0.01 0.07 0.04 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 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 0.62 -0.11 -0.11 0.47 -0.07 -0.08 -0.05 0.01 0.01 40 8 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 41 8 -0.40 0.08 0.07 -0.30 0.06 0.05 0.03 -0.01 -0.01 42 6 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 43 1 0.12 0.00 0.03 0.07 0.02 0.02 -0.01 0.00 0.00 44 1 0.04 -0.05 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 45 1 0.08 0.02 -0.04 0.07 0.02 -0.04 -0.01 0.00 0.00 46 6 -0.01 0.02 0.02 0.02 -0.03 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.07 -0.07 -0.11 -0.09 0.09 0.14 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 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.11 -0.46 -0.10 -0.15 0.60 0.13 0.00 0.00 0.00 64 8 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 65 8 -0.08 0.30 0.07 0.10 -0.39 -0.09 0.00 0.00 0.00 66 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 67 1 0.02 -0.03 -0.04 -0.03 0.04 0.05 0.00 0.00 0.00 68 1 0.01 -0.09 0.02 -0.01 0.11 -0.03 0.00 0.00 0.00 69 1 -0.03 -0.06 -0.02 0.04 0.08 0.02 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3004.9291 3022.5898 3033.5501 Red. masses -- 1.0815 1.0845 1.0853 Frc consts -- 5.7537 5.8378 5.8846 IR Inten -- 16.1896 41.7940 31.3187 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 0.01 0.01 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.15 -0.16 0.97 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 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 0.04 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.41 -0.33 0.85 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.07 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 -0.42 0.43 0.78 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 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 -0.16 -0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3051.2637 3069.1806 3072.7340 Red. masses -- 1.0860 1.0314 1.0328 Frc consts -- 5.9573 5.7245 5.7451 IR Inten -- 14.2049 25.2715 24.2821 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 -0.01 -0.04 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.15 0.66 0.28 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.47 -0.08 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.21 -0.06 -0.43 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 29 1 -0.06 0.97 0.10 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.11 -0.10 0.12 0.00 0.00 0.00 0.01 0.01 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.22 0.71 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.42 -0.08 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.28 -0.31 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 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 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 178 179 180 A A A Frequencies -- 3077.7188 3080.6490 3088.3136 Red. masses -- 1.0871 1.0868 1.0863 Frc consts -- 6.0672 6.0767 6.1045 IR Inten -- 47.7322 27.8218 10.2458 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 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.04 0.04 -0.06 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 29 1 0.00 0.00 0.00 0.01 -0.19 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.35 0.91 31 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.16 0.11 -0.09 32 1 -0.02 -0.02 0.02 -0.53 -0.51 0.64 -0.01 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 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 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 44 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.07 0.07 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 0.96 0.21 0.00 -0.03 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3090.2220 3097.4172 3107.2973 Red. masses -- 1.0289 1.0874 1.0862 Frc consts -- 5.7892 6.1469 6.1794 IR Inten -- 39.6049 14.7269 3.2881 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 0.03 -0.06 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.34 -0.17 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.32 0.72 -0.34 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.11 0.08 32 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.06 -0.06 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.14 -0.67 0.72 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 0.06 -0.01 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.38 0.23 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.15 0.10 0.45 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.60 0.21 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 3113.2054 3113.7618 3115.5922 Red. masses -- 1.0841 1.0874 1.0866 Frc consts -- 6.1907 6.2115 6.2142 IR Inten -- 4.8552 11.8870 17.5985 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 0.01 -0.02 0.01 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 0.02 0.02 0.01 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 -0.01 -0.01 0.44 0.58 0.29 -0.22 -0.29 -0.15 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.10 0.24 -0.12 0.16 -0.35 0.17 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.05 0.03 -0.03 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 -0.06 0.16 31 1 0.00 0.00 0.00 0.39 -0.27 0.22 0.59 -0.41 0.33 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 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 -0.06 -0.06 0.01 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 0.65 0.75 -0.07 0.01 0.01 0.00 -0.01 -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 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3153.3761 3158.9361 3169.0462 Red. masses -- 1.1043 1.1025 1.1084 Frc consts -- 6.4698 6.4821 6.5584 IR Inten -- 29.4318 28.2556 22.1532 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 0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 0.58 0.24 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.33 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.31 0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 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 -0.02 -0.05 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.11 0.17 0.57 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.23 0.68 0.10 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.12 -0.22 0.20 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.09 0.00 -0.03 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.28 0.50 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.22 -0.11 190 191 192 A A A Frequencies -- 3175.9539 3189.3107 3189.9417 Red. masses -- 1.1094 1.1095 1.0855 Frc consts -- 6.5930 6.6495 6.5079 IR Inten -- 4.1350 5.4887 3.1120 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 -0.09 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.80 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.23 0.07 0.49 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.08 -0.05 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 0.06 0.16 0.00 0.00 0.02 44 1 0.00 0.00 0.00 -0.17 -0.48 -0.09 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.33 -0.53 0.56 0.01 -0.02 0.02 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 0.03 -0.08 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 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 -0.01 0.04 -0.05 54 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.36 0.92 -0.12 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 0.01 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 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3195.4826 3245.6474 3585.6557 Red. masses -- 1.1073 1.0913 1.0667 Frc consts -- 6.6618 6.7734 8.0803 IR Inten -- 10.6423 0.1905 306.8860 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 -0.01 0.03 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 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.94 0.18 -0.28 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 0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 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 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.54 -0.12 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 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 -0.01 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 -0.01 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 0.01 0.01 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 0.16 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 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.22 0.12 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.26 -0.17 -0.82 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.32 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3651.0961 3681.6627 3701.2896 Red. masses -- 1.0649 1.0654 1.0650 Frc consts -- 8.3634 8.5083 8.5960 IR Inten -- 140.6887 127.6668 77.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.18 0.12 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.03 0.01 -0.06 0.00 0.00 0.00 38 1 0.00 0.00 0.01 -0.42 -0.09 0.90 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 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 -0.05 0.00 -0.03 60 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.88 -0.03 0.48 61 8 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.51 -0.42 0.72 0.00 0.00 0.00 0.00 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3717.7041 3726.1968 3752.1330 Red. masses -- 1.0659 1.0655 1.0660 Frc consts -- 8.6802 8.7165 8.8425 IR Inten -- 12.3636 15.5208 41.5853 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 0.01 0.01 0.01 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 -0.03 -0.05 -0.02 0.00 0.00 0.00 13 1 0.03 0.04 0.02 0.54 0.77 0.33 0.00 0.00 0.00 14 8 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.49 0.64 0.59 -0.03 -0.04 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.46 0.86 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 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 -- ****************************** X 0.99946 -0.02223 -0.02432 Y 0.03293 0.65310 0.75655 Z 0.00093 0.75694 -0.65348 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00858 0.00236 0.00225 Rotational constants (GHZ): 0.17876 0.04913 0.04690 Zero-point vibrational energy 1436074.2 (Joules/Mol) 343.22996 (Kcal/Mol) Warning -- explicit consideration of 66 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.14 25.66 33.99 45.76 62.15 (Kelvin) 67.55 79.67 85.07 98.31 113.25 120.90 127.48 137.73 139.63 149.76 168.06 172.63 183.18 193.94 207.07 216.89 222.76 232.86 241.91 250.86 268.27 289.31 300.82 304.33 312.59 335.22 339.79 342.94 349.65 386.45 400.86 406.84 417.73 427.67 449.93 469.03 483.55 489.53 491.80 502.06 534.22 536.34 554.04 567.00 629.99 644.67 653.65 662.15 667.69 688.62 691.28 712.00 719.32 738.21 744.49 781.60 791.40 802.32 854.88 858.18 868.99 896.33 925.93 932.52 963.87 985.84 999.45 1035.80 1067.55 1102.67 1107.55 1128.65 1139.75 1168.08 1196.66 1203.64 1217.95 1231.14 1243.63 1256.05 1297.67 1329.09 1332.42 1344.71 1366.11 1371.34 1379.99 1437.36 1468.03 1494.80 1502.24 1505.41 1533.47 1543.33 1546.72 1555.77 1564.00 1576.95 1578.18 1583.68 1595.97 1597.80 1604.65 1608.60 1611.07 1620.11 1648.76 1659.07 1696.18 1697.41 1702.94 1710.84 1716.55 1721.64 1734.54 1740.59 1784.76 1785.82 1794.14 1807.44 1825.12 1828.29 1863.78 1868.14 1868.90 1898.77 1901.17 1909.31 1917.79 1919.59 1928.79 1931.48 1938.33 1960.79 1961.19 1962.44 1989.29 1995.08 2004.80 2016.98 2023.36 2024.57 2032.71 2046.63 2053.33 2065.63 2076.39 2079.14 2089.97 2091.93 2105.35 2106.62 2137.69 2164.76 2177.73 2180.57 2189.15 2191.51 2198.60 2200.49 2214.57 2215.30 2451.97 2601.54 2610.05 2616.66 4323.42 4348.83 4364.60 4390.08 4415.86 4420.97 4428.15 4432.36 4443.39 4446.13 4456.49 4470.70 4479.20 4480.00 4482.64 4537.00 4545.00 4559.55 4569.48 4588.70 4589.61 4597.58 4669.76 5158.95 5253.11 5297.08 5325.32 5348.94 5361.16 5398.48 Zero-point correction= 0.546972 (Hartree/Particle) Thermal correction to Energy= 0.586028 Thermal correction to Enthalpy= 0.586972 Thermal correction to Gibbs Free Energy= 0.474002 Sum of electronic and zero-point Energies= -2171.619273 Sum of electronic and thermal Energies= -2171.580217 Sum of electronic and thermal Enthalpies= -2171.579273 Sum of electronic and thermal Free Energies= -2171.692243 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.738 145.982 237.766 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.898 Vibrational 365.961 140.021 154.961 Vibration 1 0.593 1.986 7.247 Vibration 2 0.593 1.986 6.862 Vibration 3 0.593 1.985 6.303 Vibration 4 0.594 1.983 5.714 Vibration 5 0.595 1.980 5.107 Vibration 6 0.595 1.979 4.942 Vibration 7 0.596 1.975 4.616 Vibration 8 0.596 1.974 4.486 Vibration 9 0.598 1.969 4.201 Vibration 10 0.600 1.963 3.923 Vibration 11 0.601 1.960 3.794 Vibration 12 0.601 1.957 3.691 Vibration 13 0.603 1.952 3.539 Vibration 14 0.603 1.951 3.513 Vibration 15 0.605 1.946 3.376 Vibration 16 0.608 1.935 3.153 Vibration 17 0.609 1.933 3.101 Vibration 18 0.611 1.926 2.986 Vibration 19 0.613 1.919 2.876 Vibration 20 0.616 1.909 2.751 Vibration 21 0.618 1.902 2.663 Vibration 22 0.620 1.897 2.612 Vibration 23 0.622 1.889 2.528 Vibration 24 0.625 1.882 2.456 Vibration 25 0.627 1.874 2.388 Vibration 26 0.632 1.858 2.263 Vibration 27 0.638 1.838 2.123 Vibration 28 0.642 1.827 2.052 Vibration 29 0.643 1.823 2.031 Vibration 30 0.646 1.815 1.982 Vibration 31 0.654 1.790 1.856 Vibration 32 0.655 1.785 1.832 Vibration 33 0.656 1.782 1.815 Vibration 34 0.659 1.774 1.781 Vibration 35 0.673 1.731 1.605 Vibration 36 0.679 1.713 1.542 Vibration 37 0.682 1.706 1.517 Vibration 38 0.686 1.692 1.472 Vibration 39 0.691 1.679 1.432 Vibration 40 0.701 1.649 1.348 Vibration 41 0.710 1.624 1.280 Vibration 42 0.717 1.603 1.231 Vibration 43 0.720 1.595 1.211 Vibration 44 0.721 1.592 1.204 Vibration 45 0.726 1.577 1.171 Vibration 46 0.743 1.531 1.074 Vibration 47 0.744 1.528 1.068 Vibration 48 0.754 1.502 1.019 Vibration 49 0.761 1.483 0.985 Vibration 50 0.798 1.388 0.833 Vibration 51 0.807 1.365 0.802 Vibration 52 0.813 1.351 0.783 Vibration 53 0.818 1.338 0.765 Vibration 54 0.822 1.330 0.754 Vibration 55 0.835 1.297 0.714 Vibration 56 0.837 1.293 0.709 Vibration 57 0.850 1.261 0.671 Vibration 58 0.855 1.250 0.658 Vibration 59 0.868 1.221 0.626 Vibration 60 0.872 1.211 0.616 Vibration 61 0.898 1.154 0.558 Vibration 62 0.905 1.140 0.544 Vibration 63 0.913 1.123 0.529 Vibration 64 0.952 1.044 0.460 Vibration 65 0.954 1.039 0.456 Vibration 66 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.943234-218 -218.025380 -502.021991 Total V=0 0.366125D+34 33.563629 77.283113 Vib (Bot) 0.412206-234 -234.384886 -539.691145 Vib (Bot) 1 0.141013D+02 1.149258 2.646264 Vib (Bot) 2 0.116174D+02 1.065111 2.452508 Vib (Bot) 3 0.876579D+01 0.942791 2.170857 Vib (Bot) 4 0.650944D+01 0.813544 1.873254 Vib (Bot) 5 0.478835D+01 0.680186 1.566185 Vib (Bot) 6 0.440454D+01 0.643900 1.482635 Vib (Bot) 7 0.373115D+01 0.571842 1.316716 Vib (Bot) 8 0.349289D+01 0.543185 1.250729 Vib (Bot) 9 0.301902D+01 0.479865 1.104931 Vib (Bot) 10 0.261686D+01 0.417781 0.961976 Vib (Bot) 11 0.244921D+01 0.389026 0.895765 Vib (Bot) 12 0.232101D+01 0.365678 0.842004 Vib (Bot) 13 0.214554D+01 0.331538 0.763394 Vib (Bot) 14 0.211595D+01 0.325505 0.749502 Vib (Bot) 15 0.197004D+01 0.294476 0.678055 Vib (Bot) 16 0.175080D+01 0.243237 0.560073 Vib (Bot) 17 0.170321D+01 0.231269 0.532516 Vib (Bot) 18 0.160231D+01 0.204747 0.471448 Vib (Bot) 19 0.151057D+01 0.179140 0.412485 Vib (Bot) 20 0.141130D+01 0.149619 0.344511 Vib (Bot) 21 0.134480D+01 0.128657 0.296243 Vib (Bot) 22 0.130782D+01 0.116547 0.268358 Vib (Bot) 23 0.124840D+01 0.096354 0.221864 Vib (Bot) 24 0.119930D+01 0.078926 0.181734 Vib (Bot) 25 0.115415D+01 0.062264 0.143368 Vib (Bot) 26 0.107477D+01 0.031314 0.072103 Vib (Bot) 27 0.991219D+00 -0.003830 -0.008819 Vib (Bot) 28 0.950315D+00 -0.022133 -0.050962 Vib (Bot) 29 0.938430D+00 -0.027598 -0.063547 Vib (Bot) 30 0.911477D+00 -0.040254 -0.092689 Vib (Bot) 31 0.844237D+00 -0.073536 -0.169322 Vib (Bot) 32 0.831708D+00 -0.080029 -0.184274 Vib (Bot) 33 0.823255D+00 -0.084466 -0.194490 Vib (Bot) 34 0.805733D+00 -0.093809 -0.216002 Vib (Bot) 35 0.720035D+00 -0.142646 -0.328455 Vib (Bot) 36 0.690567D+00 -0.160794 -0.370242 Vib (Bot) 37 0.678939D+00 -0.168169 -0.387224 Vib (Bot) 38 0.658533D+00 -0.181422 -0.417740 Vib (Bot) 39 0.640791D+00 -0.193284 -0.445053 Vib (Bot) 40 0.603728D+00 -0.219159 -0.504632 Vib (Bot) 41 0.574563D+00 -0.240662 -0.554145 Vib (Bot) 42 0.553855D+00 -0.256604 -0.590852 Vib (Bot) 43 0.545669D+00 -0.263070 -0.605742 Vib (Bot) 44 0.542601D+00 -0.265519 -0.611380 Vib (Bot) 45 0.529088D+00 -0.276472 -0.636601 Vib (Bot) 46 0.489894D+00 -0.309898 -0.713567 Vib (Bot) 47 0.487463D+00 -0.312058 -0.718540 Vib (Bot) 48 0.467861D+00 -0.329883 -0.759584 Vib (Bot) 49 0.454232D+00 -0.342722 -0.789146 Vib (Bot) 50 0.395476D+00 -0.402880 -0.927666 Vib (Bot) 51 0.383329D+00 -0.416429 -0.958862 Vib (Bot) 52 0.376144D+00 -0.424646 -0.977783 Vib (Bot) 53 0.369515D+00 -0.432368 -0.995564 Vib (Bot) 54 0.365276D+00 -0.437379 -1.007103 Vib (Bot) 55 0.349851D+00 -0.456117 -1.050248 Vib (Bot) 56 0.347956D+00 -0.458476 -1.055679 Vib (Bot) 57 0.333630D+00 -0.476736 -1.097724 Vib (Bot) 58 0.328748D+00 -0.483136 -1.112463 Vib (Bot) 59 0.316584D+00 -0.499511 -1.150166 Vib (Bot) 60 0.312673D+00 -0.504910 -1.162599 Vib (Bot) 61 0.290752D+00 -0.536478 -1.235285 Vib (Bot) 62 0.285291D+00 -0.544712 -1.254246 Vib (Bot) 63 0.279353D+00 -0.553846 -1.275278 Vib (Bot) 64 0.252814D+00 -0.597199 -1.375101 Vib (Bot) 65 0.251249D+00 -0.599895 -1.381310 Vib (Bot) 66 0.246213D+00 -0.608688 -1.401556 Vib (V=0) 0.160001D+18 17.204124 39.613959 Vib (V=0) 1 0.146101D+02 1.164654 2.681715 Vib (V=0) 2 0.121282D+02 1.083797 2.495534 Vib (V=0) 3 0.928004D+01 0.967550 2.227866 Vib (V=0) 4 0.702862D+01 0.846870 1.949990 Vib (V=0) 5 0.531438D+01 0.725453 1.670417 Vib (V=0) 6 0.493283D+01 0.693096 1.595912 Vib (V=0) 7 0.426450D+01 0.629868 1.450325 Vib (V=0) 8 0.402849D+01 0.605143 1.393393 Vib (V=0) 9 0.356014D+01 0.551467 1.269800 Vib (V=0) 10 0.316420D+01 0.500264 1.151901 Vib (V=0) 11 0.299973D+01 0.477082 1.098521 Vib (V=0) 12 0.287426D+01 0.458526 1.055794 Vib (V=0) 13 0.270303D+01 0.431852 0.994375 Vib (V=0) 14 0.267422D+01 0.427197 0.983658 Vib (V=0) 15 0.253250D+01 0.403550 0.929208 Vib (V=0) 16 0.232080D+01 0.365637 0.841911 Vib (V=0) 17 0.227509D+01 0.356998 0.822018 Vib (V=0) 18 0.217851D+01 0.338160 0.778642 Vib (V=0) 19 0.209117D+01 0.320389 0.737722 Vib (V=0) 20 0.199725D+01 0.300433 0.691773 Vib (V=0) 21 0.193474D+01 0.286623 0.659973 Vib (V=0) 22 0.190014D+01 0.278785 0.641926 Vib (V=0) 23 0.184481D+01 0.265951 0.612375 Vib (V=0) 24 0.179935D+01 0.255116 0.587425 Vib (V=0) 25 0.175780D+01 0.244971 0.564066 Vib (V=0) 26 0.168538D+01 0.226697 0.521990 Vib (V=0) 27 0.161019D+01 0.206876 0.476350 Vib (V=0) 28 0.157382D+01 0.196956 0.453508 Vib (V=0) 29 0.156332D+01 0.194048 0.446812 Vib (V=0) 30 0.153961D+01 0.187411 0.431530 Vib (V=0) 31 0.148119D+01 0.170611 0.392847 Vib (V=0) 32 0.147043D+01 0.167445 0.385556 Vib (V=0) 33 0.146320D+01 0.165303 0.380624 Vib (V=0) 34 0.144826D+01 0.160848 0.370366 Vib (V=0) 35 0.137661D+01 0.138812 0.319626 Vib (V=0) 36 0.135257D+01 0.131161 0.302010 Vib (V=0) 37 0.134318D+01 0.128135 0.295043 Vib (V=0) 38 0.132684D+01 0.122819 0.282801 Vib (V=0) 39 0.131278D+01 0.118192 0.272148 Vib (V=0) 40 0.128389D+01 0.108529 0.249896 Vib (V=0) 41 0.126166D+01 0.100942 0.232427 Vib (V=0) 42 0.124616D+01 0.095574 0.220067 Vib (V=0) 43 0.124010D+01 0.093458 0.215196 Vib (V=0) 44 0.123785D+01 0.092667 0.213373 Vib (V=0) 45 0.122797D+01 0.089186 0.205359 Vib (V=0) 46 0.120000D+01 0.079180 0.182319 Vib (V=0) 47 0.119830D+01 0.078565 0.180902 Vib (V=0) 48 0.118476D+01 0.073630 0.169539 Vib (V=0) 49 0.117552D+01 0.070230 0.161710 Vib (V=0) 50 0.113750D+01 0.055950 0.128829 Vib (V=0) 51 0.113003D+01 0.053091 0.122246 Vib (V=0) 52 0.112569D+01 0.051418 0.118394 Vib (V=0) 53 0.112172D+01 0.049886 0.114867 Vib (V=0) 54 0.111921D+01 0.048913 0.112627 Vib (V=0) 55 0.111024D+01 0.045418 0.104578 Vib (V=0) 56 0.110916D+01 0.044993 0.103601 Vib (V=0) 57 0.110109D+01 0.041823 0.096300 Vib (V=0) 58 0.109839D+01 0.040758 0.093849 Vib (V=0) 59 0.109180D+01 0.038143 0.087826 Vib (V=0) 60 0.108972D+01 0.037313 0.085916 Vib (V=0) 61 0.107839D+01 0.032776 0.075470 Vib (V=0) 62 0.107567D+01 0.031677 0.072940 Vib (V=0) 63 0.107275D+01 0.030497 0.070222 Vib (V=0) 64 0.106028D+01 0.025421 0.058534 Vib (V=0) 65 0.105958D+01 0.025132 0.057870 Vib (V=0) 66 0.105733D+01 0.024212 0.055751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.427636D+08 7.631075 17.571199 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014552 -0.000002181 -0.000001671 2 6 -0.000002914 0.000001172 0.000001772 3 6 -0.000006879 0.000002196 -0.000003959 4 6 0.000003227 -0.000002243 -0.000002702 5 6 0.000005648 0.000003872 -0.000000602 6 1 0.000001893 0.000003306 -0.000001838 7 1 -0.000002412 0.000002761 -0.000001286 8 1 -0.000002281 0.000000607 -0.000001252 9 1 -0.000000064 0.000001332 -0.000002837 10 8 0.000007033 0.000001138 0.000005845 11 8 0.000006064 0.000003531 -0.000005259 12 8 -0.000002383 0.000000578 0.000005272 13 1 0.000001994 0.000002675 -0.000003047 14 8 -0.000002584 0.000003927 -0.000002856 15 1 -0.000000256 0.000001717 -0.000004841 16 6 0.000012213 -0.000004874 -0.000007563 17 8 0.000002283 0.000010737 -0.000001876 18 8 -0.000005572 0.000000861 0.000002070 19 6 -0.000008201 -0.000017859 0.000005753 20 1 -0.000000644 0.000000934 -0.000002857 21 1 -0.000000055 0.000000272 -0.000005532 22 1 0.000001128 -0.000003558 -0.000004318 23 6 -0.000008206 -0.000005341 0.000003520 24 6 -0.000016879 0.000009146 -0.000006032 25 6 0.000022565 0.000006089 0.000003949 26 6 -0.000010686 -0.000003617 -0.000001947 27 6 -0.000000069 -0.000004996 0.000006850 28 1 -0.000000734 -0.000000010 -0.000001114 29 1 -0.000001251 -0.000004890 0.000001500 30 1 0.000001951 -0.000002803 -0.000000805 31 1 0.000001692 -0.000001072 -0.000003723 32 1 -0.000000566 -0.000004175 0.000001988 33 8 0.000019997 -0.000017921 -0.000001827 34 8 0.000004365 -0.000002450 0.000004577 35 8 -0.000004653 -0.000003897 0.000004736 36 1 -0.000001247 -0.000003943 -0.000002302 37 8 0.000008317 -0.000000358 -0.000001765 38 1 -0.000000237 -0.000000850 0.000002220 39 6 -0.000000517 0.000020358 -0.000035632 40 8 -0.000006183 0.000000259 0.000009945 41 8 -0.000000859 -0.000009715 0.000008967 42 6 0.000008653 -0.000003051 -0.000005692 43 1 -0.000000419 -0.000001098 -0.000000483 44 1 -0.000001134 0.000001117 -0.000000779 45 1 0.000000061 0.000004392 -0.000003266 46 6 -0.000009521 0.000024955 -0.000008432 47 6 0.000038784 0.000006071 -0.000003183 48 6 -0.000001442 0.000002595 0.000007310 49 6 -0.000011377 -0.000019380 -0.000015033 50 6 0.000004147 -0.000005094 0.000009397 51 1 -0.000001775 -0.000003151 0.000005226 52 1 0.000002097 -0.000002305 0.000003232 53 1 0.000003242 0.000003699 0.000000590 54 1 -0.000001762 0.000004222 -0.000002559 55 1 -0.000002891 -0.000001815 0.000004803 56 8 -0.000015491 -0.000014088 0.000016364 57 8 -0.000016951 -0.000003876 -0.000005456 58 1 -0.000001339 0.000002091 0.000005373 59 8 0.000000564 -0.000003992 0.000004301 60 1 -0.000000115 0.000001373 -0.000001329 61 8 0.000005340 0.000011551 0.000016142 62 1 0.000001201 -0.000001564 0.000002627 63 6 0.000010901 -0.000007764 0.000008627 64 8 -0.000000593 -0.000001083 -0.000002569 65 8 -0.000006138 0.000008043 -0.000003900 66 6 -0.000006168 0.000012560 -0.000002620 67 1 -0.000001341 0.000001311 0.000003844 68 1 0.000000820 0.000000709 0.000001946 69 1 0.000003157 0.000002854 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038784 RMS 0.000007494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Feb 4 22:19:50 2014, MaxMem= 1048576000 cpu: 1.8 (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 0.000030996 RMS 0.000005052 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 --- 0.00143 0.00157 0.00185 0.00208 0.00248 Eigenvalues --- 0.00264 0.00297 0.00333 0.00408 0.00457 Eigenvalues --- 0.00459 0.00558 0.00609 0.00647 0.00676 Eigenvalues --- 0.00823 0.00838 0.00855 0.01004 0.01064 Eigenvalues --- 0.01304 0.01397 0.01448 0.01582 0.01803 Eigenvalues --- 0.01945 0.02400 0.02439 0.02607 0.02790 Eigenvalues --- 0.02926 0.03237 0.03709 0.03723 0.04021 Eigenvalues --- 0.04318 0.04405 0.04525 0.04615 0.04808 Eigenvalues --- 0.05050 0.05121 0.05170 0.05190 0.05309 Eigenvalues --- 0.05399 0.05459 0.05568 0.05766 0.05855 Eigenvalues --- 0.05965 0.06105 0.06157 0.06199 0.06545 Eigenvalues --- 0.06630 0.06651 0.06747 0.06906 0.07111 Eigenvalues --- 0.07165 0.07219 0.07257 0.07532 0.07747 Eigenvalues --- 0.07926 0.08208 0.08402 0.08576 0.08736 Eigenvalues --- 0.08748 0.08864 0.09060 0.09146 0.09155 Eigenvalues --- 0.09606 0.09616 0.09732 0.11134 0.11465 Eigenvalues --- 0.12098 0.12857 0.12929 0.12979 0.13217 Eigenvalues --- 0.13362 0.13508 0.14399 0.14860 0.15197 Eigenvalues --- 0.15339 0.15719 0.15941 0.16165 0.16972 Eigenvalues --- 0.17076 0.17645 0.17729 0.18039 0.18277 Eigenvalues --- 0.18381 0.18433 0.18445 0.18652 0.18832 Eigenvalues --- 0.18981 0.19177 0.19351 0.19370 0.19386 Eigenvalues --- 0.19475 0.19544 0.19813 0.20338 0.20436 Eigenvalues --- 0.20913 0.21094 0.21250 0.21466 0.21558 Eigenvalues --- 0.21805 0.22161 0.22632 0.22693 0.22979 Eigenvalues --- 0.23660 0.24218 0.24363 0.24551 0.25087 Eigenvalues --- 0.25588 0.26485 0.26772 0.27187 0.28158 Eigenvalues --- 0.28431 0.29199 0.29769 0.30326 0.30537 Eigenvalues --- 0.30884 0.31721 0.31855 0.31861 0.32226 Eigenvalues --- 0.32533 0.32617 0.33148 0.33491 0.33568 Eigenvalues --- 0.33796 0.33833 0.33935 0.33979 0.34024 Eigenvalues --- 0.34140 0.34319 0.34375 0.34468 0.34530 Eigenvalues --- 0.34678 0.34692 0.34957 0.35102 0.35293 Eigenvalues --- 0.35453 0.36308 0.36395 0.36492 0.36498 Eigenvalues --- 0.36826 0.36968 0.37108 0.37275 0.37422 Eigenvalues --- 0.37926 0.39047 0.39287 0.39756 0.40424 Eigenvalues --- 0.40615 0.41659 0.41928 0.42159 0.47247 Eigenvalues --- 0.48442 0.48550 0.49159 0.49462 0.49706 Eigenvalues --- 0.49795 0.50092 0.50795 0.55953 0.60737 Eigenvalues --- 0.62711 0.65083 0.73434 0.87543 0.88347 Eigenvalues --- 0.88810 Angle between quadratic step and forces= 77.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027637 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.61D-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 2.53785 0.00000 0.00000 -0.00001 -0.00001 2.53783 R2 2.59315 0.00001 0.00000 0.00007 0.00007 2.59322 R3 2.85107 0.00001 0.00000 -0.00002 -0.00002 2.85106 R4 2.88657 0.00000 0.00000 -0.00002 -0.00002 2.88656 R5 2.06727 0.00000 0.00000 0.00000 0.00000 2.06726 R6 2.75040 0.00001 0.00000 0.00001 0.00001 2.75041 R7 2.62313 0.00001 0.00000 0.00002 0.00002 2.62315 R8 2.91779 0.00000 0.00000 -0.00001 -0.00001 2.91779 R9 2.06709 0.00000 0.00000 0.00001 0.00001 2.06709 R10 2.67401 0.00000 0.00000 0.00001 0.00001 2.67402 R11 2.84089 0.00000 0.00000 -0.00001 -0.00001 2.84088 R12 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R13 2.70096 0.00000 0.00000 0.00002 0.00002 2.70097 R14 2.04693 0.00000 0.00000 0.00001 0.00001 2.04693 R15 2.71128 0.00000 0.00000 -0.00003 -0.00003 2.71126 R16 1.83603 0.00000 0.00000 -0.00001 -0.00001 1.83602 R17 1.83687 0.00000 0.00000 0.00000 0.00000 1.83687 R18 2.54407 0.00000 0.00000 0.00000 0.00000 2.54407 R19 2.28708 0.00000 0.00000 0.00000 0.00000 2.28708 R20 2.72266 -0.00001 0.00000 -0.00007 -0.00007 2.72260 R21 2.06762 0.00000 0.00000 0.00002 0.00002 2.06763 R22 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 R23 2.06319 0.00000 0.00000 0.00001 0.00001 2.06320 R24 2.89587 0.00000 0.00000 0.00000 0.00000 2.89587 R25 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 R26 2.70398 0.00001 0.00000 0.00003 0.00003 2.70401 R27 2.91434 0.00000 0.00000 0.00002 0.00002 2.91436 R28 2.90653 0.00000 0.00000 -0.00003 -0.00003 2.90649 R29 2.07060 0.00000 0.00000 0.00001 0.00001 2.07061 R30 2.67836 -0.00001 0.00000 -0.00004 -0.00004 2.67832 R31 2.70356 0.00000 0.00000 0.00002 0.00002 2.70357 R32 2.93777 0.00001 0.00000 0.00006 0.00006 2.93782 R33 2.07461 0.00000 0.00000 0.00001 0.00001 2.07462 R34 2.68569 -0.00001 0.00000 -0.00003 -0.00003 2.68566 R35 2.91743 0.00000 0.00000 0.00001 0.00001 2.91744 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.66842 -0.00001 0.00000 -0.00002 -0.00002 2.66840 R38 2.06528 0.00000 0.00000 0.00001 0.00001 2.06529 R39 2.71915 0.00000 0.00000 0.00001 0.00001 2.71916 R40 1.84928 0.00000 0.00000 -0.00001 -0.00001 1.84928 R41 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R42 2.52505 0.00001 0.00000 0.00000 0.00000 2.52505 R43 2.29385 0.00000 0.00000 0.00000 0.00000 2.29385 R44 2.72360 0.00001 0.00000 0.00003 0.00003 2.72364 R45 2.06730 0.00000 0.00000 -0.00001 -0.00001 2.06730 R46 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R47 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06098 R48 2.90641 -0.00001 0.00000 -0.00003 -0.00003 2.90638 R49 2.06543 0.00000 0.00000 -0.00002 -0.00002 2.06541 R50 2.70369 0.00001 0.00000 0.00006 0.00006 2.70374 R51 2.90012 -0.00001 0.00000 -0.00001 -0.00001 2.90011 R52 2.91904 0.00000 0.00000 0.00001 0.00001 2.91905 R53 2.07080 0.00000 0.00000 0.00001 0.00001 2.07080 R54 2.67930 0.00002 0.00000 0.00009 0.00009 2.67939 R55 2.66786 -0.00002 0.00000 -0.00008 -0.00008 2.66778 R56 2.89918 0.00000 0.00000 0.00002 0.00002 2.89920 R57 2.07729 0.00000 0.00000 0.00001 0.00001 2.07729 R58 2.68118 0.00000 0.00000 -0.00001 -0.00001 2.68118 R59 2.97045 0.00000 0.00000 0.00002 0.00002 2.97047 R60 2.06640 0.00000 0.00000 0.00001 0.00001 2.06642 R61 2.70132 -0.00002 0.00000 -0.00008 -0.00008 2.70124 R62 2.05394 0.00001 0.00000 0.00001 0.00001 2.05395 R63 1.83380 0.00000 0.00000 0.00000 0.00000 1.83381 R64 1.83984 0.00000 0.00000 -0.00001 -0.00001 1.83984 R65 1.84485 0.00000 0.00000 0.00000 0.00000 1.84485 R66 2.53018 -0.00001 0.00000 -0.00002 -0.00002 2.53016 R67 2.29181 0.00001 0.00000 0.00001 0.00001 2.29182 R68 2.72047 -0.00001 0.00000 -0.00002 -0.00002 2.72044 R69 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 R70 2.05820 0.00000 0.00000 -0.00001 -0.00001 2.05820 R71 2.06237 0.00000 0.00000 0.00002 0.00002 2.06239 A1 2.16383 -0.00001 0.00000 -0.00005 -0.00005 2.16379 A2 2.11096 -0.00001 0.00000 0.00003 0.00003 2.11099 A3 2.00703 0.00002 0.00000 0.00002 0.00002 2.00705 A4 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A5 1.91039 0.00000 0.00000 -0.00003 -0.00003 1.91035 A6 1.93832 -0.00001 0.00000 0.00002 0.00002 1.93833 A7 1.89056 0.00000 0.00000 0.00002 0.00002 1.89057 A8 1.95575 0.00000 0.00000 0.00000 0.00000 1.95575 A9 1.85357 0.00001 0.00000 -0.00001 -0.00001 1.85356 A10 1.87711 0.00000 0.00000 0.00000 0.00000 1.87711 A11 1.88254 0.00000 0.00000 0.00001 0.00001 1.88255 A12 1.96717 0.00000 0.00000 0.00001 0.00001 1.96717 A13 1.92499 0.00000 0.00000 0.00000 0.00000 1.92499 A14 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A15 1.85609 0.00000 0.00000 -0.00001 -0.00001 1.85608 A16 1.90996 0.00000 0.00000 0.00004 0.00004 1.91000 A17 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 A18 1.94998 0.00000 0.00000 -0.00001 -0.00001 1.94997 A19 1.91021 0.00000 0.00000 -0.00001 -0.00001 1.91020 A20 1.87763 0.00000 0.00000 -0.00003 -0.00003 1.87760 A21 1.93762 0.00000 0.00000 0.00000 0.00000 1.93762 A22 2.12461 0.00001 0.00000 0.00003 0.00003 2.12463 A23 2.06548 0.00000 0.00000 -0.00001 -0.00001 2.06547 A24 2.09308 0.00000 0.00000 -0.00002 -0.00002 2.09306 A25 2.02056 0.00000 0.00000 -0.00004 -0.00004 2.02052 A26 2.06320 0.00001 0.00000 0.00000 0.00000 2.06320 A27 1.88019 0.00000 0.00000 0.00000 0.00000 1.88019 A28 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A29 2.08761 0.00003 0.00000 0.00002 0.00002 2.08763 A30 2.10352 -0.00002 0.00000 -0.00001 -0.00001 2.10351 A31 2.09194 -0.00001 0.00000 -0.00001 -0.00001 2.09193 A32 2.15148 0.00003 0.00000 0.00001 0.00001 2.15150 A33 1.94299 0.00000 0.00000 0.00001 0.00001 1.94299 A34 1.93366 0.00001 0.00000 0.00005 0.00005 1.93371 A35 1.83129 0.00000 0.00000 0.00002 0.00002 1.83131 A36 1.92399 0.00000 0.00000 -0.00001 -0.00001 1.92397 A37 1.90544 0.00000 0.00000 -0.00002 -0.00002 1.90542 A38 1.92441 0.00000 0.00000 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-0.00001 -0.00001 -0.08909 D172 1.96306 0.00000 0.00000 -0.00004 -0.00004 1.96303 D173 -2.21076 0.00000 0.00000 0.00001 0.00001 -2.21075 D174 1.87986 0.00000 0.00000 0.00004 0.00004 1.87990 D175 -0.30639 0.00000 0.00000 0.00007 0.00007 -0.30633 D176 -2.38506 0.00000 0.00000 0.00005 0.00005 -2.38501 D177 -0.23436 0.00001 0.00000 0.00023 0.00023 -0.23413 D178 2.92884 0.00000 0.00000 0.00011 0.00011 2.92895 D179 -2.77163 0.00000 0.00000 0.00012 0.00012 -2.77151 D180 -0.69741 0.00000 0.00000 0.00015 0.00015 -0.69726 D181 1.44516 0.00000 0.00000 0.00016 0.00016 1.44531 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.003807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.343 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3722 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5275 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4554 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3881 -DE/DX = 0.0 ! ! R8 R(3,4) 1.544 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4293 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0832 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4347 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9716 -DE/DX = 0.0 ! ! R17 R(14,15) 0.972 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3463 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2103 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4408 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0912 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0918 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5324 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1024 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4309 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5422 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5381 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0957 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4173 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4307 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5546 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4212 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5438 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0949 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4121 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0929 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4389 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9786 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9745 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3362 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2139 -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) 1.0912 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0906 -DE/DX = 0.0 ! ! R48 R(46,50) 1.538 -DE/DX = 0.0 ! ! R49 R(46,51) 1.093 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4307 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5347 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5447 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0958 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4178 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4118 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5342 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4188 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5719 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0935 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4295 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0869 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9704 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9736 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9763 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3389 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2128 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4396 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0916 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0892 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0914 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.9786 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.9493 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.9941 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.6335 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.457 -DE/DX = 0.0 ! ! A6 A(3,2,11) 111.0573 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.3208 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.056 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.2016 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5506 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.8615 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.7105 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2939 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0133 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.3464 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4327 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.6213 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.7254 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.447 -DE/DX = 0.0 ! ! A20 A(5,4,14) 107.5802 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.0172 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.7309 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3433 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.9249 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.7694 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.2124 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.7269 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8497 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.6114 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.5229 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.8591 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2709 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.3249 -DE/DX = 0.0 ! ! A34 A(17,19,21) 110.7905 -DE/DX = 0.0 ! ! A35 A(17,19,22) 104.9251 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2364 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1737 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.2607 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.8229 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.2611 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.9135 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5833 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.8263 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.3996 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.3621 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.9638 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.0633 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0389 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.4852 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.4527 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.4507 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.942 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.3752 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.0403 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.7455 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.2247 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.4925 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.876 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.9102 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.5414 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.4346 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.1888 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.336 -DE/DX = 0.0 ! ! A64 A(11,27,26) 108.4782 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.0796 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.179 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.0273 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.688 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.0126 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.7438 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.3851 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.6185 -DE/DX = 0.0 ! ! A73 A(23,39,40) 119.9066 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.0401 -DE/DX = 0.0 ! ! A75 A(40,39,41) 118.9989 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.3581 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.5396 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.78 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.3519 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.1556 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.6208 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2367 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.839 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.3631 -DE/DX = 0.0 ! ! A85 A(50,46,63) 111.2347 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.8133 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.5941 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.7512 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.5583 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5936 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8119 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.6102 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.8443 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.5308 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.6212 -DE/DX = 0.0 ! ! A96 A(47,48,52) 108.0016 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.723 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.1513 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.4921 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8165 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.7126 -DE/DX = 0.0 ! ! A102 A(48,49,53) 106.6587 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.747 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9671 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0111 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.5157 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8656 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.5161 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.5781 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.6947 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.449 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.6569 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.769 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.0895 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.2693 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.4798 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.6383 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.2045 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.1463 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.2056 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.5564 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.1799 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.6246 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.157 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.0149 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.1797 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.5357 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.8052 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.1607 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -3.1802 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -14.3617 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 168.8317 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 147.8662 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -33.0679 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -35.2214 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 143.8445 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 54.4682 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -64.4858 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 178.4223 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -64.2161 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 176.8299 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 59.7381 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.8407 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 59.8867 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.2051 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 46.4783 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -73.0173 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.4432 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -148.2328 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -25.2445 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 92.8487 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 49.5001 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 168.348 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -69.5355 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 166.8831 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -74.269 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 47.8474 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -74.8766 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 43.9713 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 166.0878 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -62.7415 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 58.7119 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 179.2724 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.6154 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 160.7307 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -137.3255 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 43.0206 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 101.9539 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -77.6999 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -65.1115 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 174.7605 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 55.0334 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 121.598 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -120.0001 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 1.248 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.2372 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 161.6906 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -33.4922 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 89.5596 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -151.4576 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 173.378 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 55.4221 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -66.2394 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 53.1868 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -64.7691 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 173.5695 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -67.5615 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 174.4825 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.8211 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 32.1993 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -86.9456 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 154.4142 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 175.2198 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -7.4892 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -66.3252 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 110.9657 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 52.7931 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -129.916 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 65.002 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -52.2674 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -174.6368 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -56.6278 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -173.8972 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 63.7334 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 179.7274 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 62.458 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -59.9114 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 27.859 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -93.953 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 154.0099 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 87.9801 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -153.8129 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -38.113 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 22.154 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 139.4249 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -104.2017 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 139.9683 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -102.7608 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 13.6126 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -100.3191 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 16.9519 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 133.3252 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 84.4956 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -152.9848 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -35.9612 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -84.1325 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 33.7341 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 154.9949 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 160.838 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -81.2954 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 39.9653 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 43.0283 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 160.8949 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -77.8444 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 94.1234 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -32.2632 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -150.8855 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 137.4001 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -103.2954 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 18.9036 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 0.4917 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -176.8545 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 40.2578 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 158.2261 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.1262 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -167.7144 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 72.4512 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -49.1337 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 72.9108 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -46.9236 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -168.5085 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -53.5708 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -173.4052 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 65.0099 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.8179 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.3304 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.1476 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.3005 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.9151 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.5454 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 39.239 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.7279 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 159.0566 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.3092 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.4514 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.5717 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.9343 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.6949 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.1848 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.6121 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 86.6273 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.493 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -28.0803 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -148.7338 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 91.3887 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 175.3757 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -64.733 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 51.3945 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 50.523 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 170.063 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -73.7567 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 169.1944 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -71.2655 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 44.9148 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -71.6557 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 47.8844 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 164.0647 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.4264 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.5407 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -83.0628 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -128.6851 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -11.1063 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 109.7512 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 113.1204 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -129.3008 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -8.4433 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -5.1036 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 112.4753 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -126.6672 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 107.708 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -17.555 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -136.6541 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.4279 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.8099 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -158.8026 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -39.9586 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 82.8014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 22:19:50 2014, MaxMem= 1048576000 cpu: 1.4 (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_input0496.dat, no previous checkpoint file, 04/02/2014\\0 ,1\C,-5.2746947769,-1.0460790652,0.4103631413\C,-3.2579931232,0.244141 8152,0.4890230675\C,-3.4144482745,0.2553415745,2.0084576189\C,-4.90603 26144,0.5032221617,2.3211149599\C,-5.7504772285,-0.4398405654,1.510214 9168\H,-2.8033037054,1.0724307444,2.4026522134\H,-5.0594782039,0.30360 92046,3.3921478194\H,-6.7729066627,-0.6403808915,1.8063800519\H,-3.668 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 9 hours 21 minutes 57.7 seconds. File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 22:19:50 2014.