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_Geom3-195725/Gau-10213.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom3-195725/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 10214. 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 26-Mar-2014 ****************************************** %rwf=GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom3-195725.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 Wed Mar 26 11:54:13 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_input0454.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -5.29402 -0.94312 0.51015 6 -3.21101 0.21715 0.6629 6 -3.28291 0.04722 2.17474 6 -4.74165 0.25911 2.61952 6 -5.68111 -0.47716 1.70931 1 -2.65671 0.82864 2.62504 1 -4.84744 -0.14109 3.64206 1 -6.6921 -0.69721 2.03357 1 -3.56942 1.21389 0.38733 8 -4.04356 -0.7652 -0.00553 8 -1.90804 -0.00246 0.23557 8 -2.82166 -1.25745 2.48253 1 -2.74942 -1.32607 3.44674 8 -4.9616 1.67458 2.63557 1 -5.90365 1.8345 2.47043 6 -6.25068 -1.76975 -0.31679 8 -6.07177 -1.92044 -1.64208 8 -7.18762 -2.32203 0.21723 6 -5.24226 -1.07953 -2.46573 1 -4.20157 -1.40541 -2.43361 1 -5.64549 -1.1989 -3.47353 1 -5.31891 -0.02953 -2.16945 6 -0.34974 1.4632 -0.86238 6 0.88065 -0.51824 -0.19669 6 0.46702 -1.04878 -1.57955 6 -1.0214 -0.72148 -1.88729 6 -1.51407 0.48401 -1.05652 1 0.05731 1.71157 -1.85643 1 0.55943 -2.14255 -1.56426 1 -1.03619 -0.44409 -2.94657 1 -2.35145 0.98456 -1.54677 1 0.3108 -1.0428 0.57803 8 0.67702 0.87644 -0.05684 8 2.24364 -0.81742 0.12954 8 1.25957 -0.47846 -2.61269 1 2.08141 -1.0078 -2.65968 8 -1.86791 -1.84014 -1.73274 1 -2.24884 -1.79855 -0.83611 6 -0.84073 2.76527 -0.19848 8 0.03593 3.66941 0.25062 8 -2.02678 3.01002 -0.12706 6 1.46585 3.55769 0.11706 1 1.74692 3.15344 -0.85975 1 1.83366 4.58177 0.2003 1 1.8785 2.94289 0.918 6 4.25693 0.14024 0.99158 6 6.00088 -1.14464 -0.0044 6 5.59252 -0.3951 -1.29216 6 4.07142 -0.40761 -1.48612 6 3.30093 0.09404 -0.21319 1 4.91606 1.00294 0.86615 1 6.05371 -0.91121 -2.14621 1 3.85016 0.26125 -2.32245 1 2.88794 1.0847 -0.38283 1 6.10234 -2.21785 -0.19964 8 5.03441 -1.06034 1.03005 8 7.2353 -0.58553 0.39197 1 7.4918 -0.98935 1.23622 8 5.98398 0.96806 -1.25517 1 6.8495 0.99076 -0.81024 8 3.6464 -1.72086 -1.86009 1 3.16981 -2.07295 -1.08443 6 3.4891 0.42298 2.2898 8 3.21679 -0.51366 3.20929 8 3.13274 1.56473 2.48787 6 3.34767 -1.93271 3.00825 1 4.38328 -2.24832 3.14458 1 2.71715 -2.379 3.77975 1 2.99295 -2.22349 2.02028 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 Wed Mar 26 11:54:13 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) 1.3435 estimate D2E/DX2 ! ! R2 R(1,10) 1.3643 estimate D2E/DX2 ! ! R3 R(1,16) 1.5107 estimate D2E/DX2 ! ! R4 R(2,3) 1.5231 estimate D2E/DX2 ! ! R5 R(2,9) 1.0945 estimate D2E/DX2 ! ! R6 R(2,10) 1.4508 estimate D2E/DX2 ! ! R7 R(2,11) 1.3887 estimate D2E/DX2 ! ! R8 R(3,4) 1.5397 estimate D2E/DX2 ! ! R9 R(3,6) 1.098 estimate D2E/DX2 ! ! R10 R(3,12) 1.4176 estimate D2E/DX2 ! ! R11 R(4,5) 1.5011 estimate D2E/DX2 ! ! R12 R(4,7) 1.1032 estimate D2E/DX2 ! ! R13 R(4,14) 1.4325 estimate D2E/DX2 ! ! R14 R(5,8) 1.0843 estimate D2E/DX2 ! ! R15 R(11,27) 1.4358 estimate D2E/DX2 ! ! R16 R(12,13) 0.9693 estimate D2E/DX2 ! ! R17 R(14,15) 0.9697 estimate D2E/DX2 ! ! R18 R(16,17) 1.3458 estimate D2E/DX2 ! ! R19 R(16,18) 1.2116 estimate D2E/DX2 ! ! R20 R(17,19) 1.44 estimate D2E/DX2 ! ! R21 R(19,20) 1.091 estimate D2E/DX2 ! ! R22 R(19,21) 1.092 estimate D2E/DX2 ! ! R23 R(19,22) 1.0937 estimate D2E/DX2 ! ! R24 R(23,27) 1.5337 estimate D2E/DX2 ! ! R25 R(23,28) 1.1025 estimate D2E/DX2 ! ! R26 R(23,33) 1.4309 estimate D2E/DX2 ! ! R27 R(23,39) 1.5418 estimate D2E/DX2 ! ! R28 R(24,25) 1.5378 estimate D2E/DX2 ! ! R29 R(24,32) 1.0955 estimate D2E/DX2 ! ! R30 R(24,33) 1.4164 estimate D2E/DX2 ! ! R31 R(24,34) 1.4331 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) 1.4215 estimate D2E/DX2 ! ! R35 R(26,27) 1.5447 estimate D2E/DX2 ! ! R36 R(26,30) 1.0951 estimate D2E/DX2 ! ! R37 R(26,37) 1.4113 estimate D2E/DX2 ! ! R38 R(27,31) 1.0918 estimate D2E/DX2 ! ! R39 R(34,50) 1.4374 estimate D2E/DX2 ! ! R40 R(35,36) 0.9787 estimate D2E/DX2 ! ! R41 R(37,38) 0.9751 estimate D2E/DX2 ! ! R42 R(39,40) 1.3371 estimate D2E/DX2 ! ! R43 R(39,41) 1.2131 estimate D2E/DX2 ! ! R44 R(40,42) 1.4405 estimate D2E/DX2 ! ! R45 R(42,43) 1.0939 estimate D2E/DX2 ! ! R46 R(42,44) 1.0913 estimate D2E/DX2 ! ! R47 R(42,45) 1.0908 estimate D2E/DX2 ! ! R48 R(46,50) 1.5387 estimate D2E/DX2 ! ! R49 R(46,51) 1.0929 estimate D2E/DX2 ! ! R50 R(46,56) 1.4309 estimate D2E/DX2 ! ! R51 R(46,63) 1.5346 estimate D2E/DX2 ! ! R52 R(47,48) 1.545 estimate D2E/DX2 ! ! R53 R(47,55) 1.0955 estimate D2E/DX2 ! ! R54 R(47,56) 1.4182 estimate D2E/DX2 ! ! R55 R(47,57) 1.4119 estimate D2E/DX2 ! ! R56 R(48,49) 1.5335 estimate D2E/DX2 ! ! R57 R(48,52) 1.0993 estimate D2E/DX2 ! ! R58 R(48,59) 1.4187 estimate D2E/DX2 ! ! R59 R(49,50) 1.5702 estimate D2E/DX2 ! ! R60 R(49,53) 1.0935 estimate D2E/DX2 ! ! R61 R(49,61) 1.4301 estimate D2E/DX2 ! ! R62 R(50,54) 1.0866 estimate D2E/DX2 ! ! R63 R(57,58) 0.9704 estimate D2E/DX2 ! ! R64 R(59,60) 0.9735 estimate D2E/DX2 ! ! R65 R(61,62) 0.9761 estimate D2E/DX2 ! ! R66 R(63,64) 1.3405 estimate D2E/DX2 ! ! R67 R(63,65) 1.2124 estimate D2E/DX2 ! ! R68 R(64,66) 1.4392 estimate D2E/DX2 ! ! R69 R(66,67) 1.0912 estimate D2E/DX2 ! ! R70 R(66,68) 1.0918 estimate D2E/DX2 ! ! R71 R(66,69) 1.0893 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.7964 estimate D2E/DX2 ! ! A2 A(5,1,16) 119.7286 estimate D2E/DX2 ! ! A3 A(10,1,16) 116.4151 estimate D2E/DX2 ! ! A4 A(3,2,9) 109.638 estimate D2E/DX2 ! ! A5 A(3,2,10) 110.7747 estimate D2E/DX2 ! ! A6 A(3,2,11) 109.3957 estimate D2E/DX2 ! ! A7 A(9,2,10) 108.2226 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.9495 estimate D2E/DX2 ! ! A9 A(10,2,11) 106.8314 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.4282 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.5041 estimate D2E/DX2 ! ! A12 A(2,3,12) 107.6279 estimate D2E/DX2 ! ! A13 A(4,3,6) 108.9014 estimate D2E/DX2 ! ! A14 A(4,3,12) 111.8514 estimate D2E/DX2 ! ! A15 A(6,3,12) 112.3568 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.5053 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9806 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.5396 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.9115 estimate D2E/DX2 ! ! A20 A(5,4,14) 113.2884 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.4718 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.0753 estimate D2E/DX2 ! ! A23 A(1,5,8) 117.7228 estimate D2E/DX2 ! ! A24 A(4,5,8) 120.1167 estimate D2E/DX2 ! ! A25 A(1,10,2) 116.1115 estimate D2E/DX2 ! ! A26 A(2,11,27) 118.7372 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.7804 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.0712 estimate D2E/DX2 ! ! A29 A(1,16,17) 121.0726 estimate D2E/DX2 ! ! A30 A(1,16,18) 119.8568 estimate D2E/DX2 ! ! A31 A(17,16,18) 119.0649 estimate D2E/DX2 ! ! A32 A(16,17,19) 125.0624 estimate D2E/DX2 ! ! A33 A(17,19,20) 110.9906 estimate D2E/DX2 ! ! A34 A(17,19,21) 104.5564 estimate D2E/DX2 ! ! A35 A(17,19,22) 111.4266 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.2885 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.2211 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.2127 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.0582 estimate D2E/DX2 ! ! A40 A(27,23,33) 110.7454 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.6049 estimate D2E/DX2 ! ! A42 A(28,23,33) 109.575 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.3948 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.4149 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.3188 estimate D2E/DX2 ! ! A46 A(25,24,33) 112.944 estimate D2E/DX2 ! ! A47 A(25,24,34) 112.861 estimate D2E/DX2 ! ! A48 A(32,24,33) 109.0804 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.5203 estimate D2E/DX2 ! ! A50 A(33,24,34) 108.6525 estimate D2E/DX2 ! ! A51 A(24,25,26) 111.276 estimate D2E/DX2 ! ! A52 A(24,25,29) 107.9733 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.4182 estimate D2E/DX2 ! ! A54 A(26,25,29) 107.0434 estimate D2E/DX2 ! ! A55 A(26,25,35) 107.784 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.2801 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.295 estimate D2E/DX2 ! ! A58 A(25,26,30) 104.9348 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.6856 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.5562 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.6152 estimate D2E/DX2 ! ! A62 A(30,26,37) 107.3737 estimate D2E/DX2 ! ! A63 A(11,27,23) 108.103 estimate D2E/DX2 ! ! A64 A(11,27,26) 107.8844 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.4242 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.9172 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.2671 estimate D2E/DX2 ! ! A68 A(26,27,31) 111.1553 estimate D2E/DX2 ! ! A69 A(23,33,24) 116.8311 estimate D2E/DX2 ! ! A70 A(24,34,50) 120.8599 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.623 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.5301 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.4576 estimate D2E/DX2 ! ! A74 A(23,39,41) 120.4688 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.0008 estimate D2E/DX2 ! ! A76 A(39,40,42) 124.5603 estimate D2E/DX2 ! ! A77 A(40,42,43) 111.5012 estimate D2E/DX2 ! ! A78 A(40,42,44) 104.7568 estimate D2E/DX2 ! ! A79 A(40,42,45) 110.5594 estimate D2E/DX2 ! ! A80 A(43,42,44) 109.1655 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.4998 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.2061 estimate D2E/DX2 ! ! A83 A(50,46,51) 107.9721 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.4788 estimate D2E/DX2 ! ! A85 A(50,46,63) 110.9191 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.7374 estimate D2E/DX2 ! ! A87 A(51,46,63) 104.68 estimate D2E/DX2 ! ! A88 A(56,46,63) 113.8114 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.5604 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.5171 estimate D2E/DX2 ! ! A91 A(48,47,57) 105.8411 estimate D2E/DX2 ! ! A92 A(55,47,56) 104.5567 estimate D2E/DX2 ! ! A93 A(55,47,57) 110.9153 estimate D2E/DX2 ! ! A94 A(56,47,57) 111.5615 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.3252 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.9935 estimate D2E/DX2 ! ! A97 A(47,48,59) 111.8072 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.3034 estimate D2E/DX2 ! ! A99 A(49,48,59) 106.5487 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.8295 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.4312 estimate D2E/DX2 ! ! A102 A(48,49,53) 107.0051 estimate D2E/DX2 ! ! A103 A(48,49,61) 109.5949 estimate D2E/DX2 ! ! A104 A(50,49,53) 108.9842 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.0717 estimate D2E/DX2 ! ! A106 A(53,49,61) 107.5514 estimate D2E/DX2 ! ! A107 A(34,50,46) 106.8198 estimate D2E/DX2 ! ! A108 A(34,50,49) 110.5873 estimate D2E/DX2 ! ! A109 A(34,50,54) 109.6189 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.8445 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.33 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.5603 estimate D2E/DX2 ! ! A113 A(46,56,47) 113.6128 estimate D2E/DX2 ! ! A114 A(47,57,58) 108.0929 estimate D2E/DX2 ! ! A115 A(48,59,60) 106.2395 estimate D2E/DX2 ! ! A116 A(49,61,62) 105.5782 estimate D2E/DX2 ! ! A117 A(46,63,64) 123.5868 estimate D2E/DX2 ! ! A118 A(46,63,65) 117.3103 estimate D2E/DX2 ! ! A119 A(64,63,65) 119.0945 estimate D2E/DX2 ! ! A120 A(63,64,66) 125.0759 estimate D2E/DX2 ! ! A121 A(64,66,67) 110.7353 estimate D2E/DX2 ! ! A122 A(64,66,68) 104.5857 estimate D2E/DX2 ! ! A123 A(64,66,69) 111.1191 estimate D2E/DX2 ! ! A124 A(67,66,68) 109.9735 estimate D2E/DX2 ! ! A125 A(67,66,69) 110.1924 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.1057 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.8376 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -178.484 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 175.2429 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -1.4035 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -13.5162 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 169.3145 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 160.2857 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -20.5965 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -22.4231 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 156.6947 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 58.3334 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -59.2548 estimate D2E/DX2 ! ! D13 D(9,2,3,12) 179.4997 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -61.0386 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -178.6268 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 60.1278 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -178.5475 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 63.8643 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -57.3811 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 45.435 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -74.7847 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 164.5027 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -161.516 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -39.7785 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 78.5256 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 44.997 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 164.021 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -78.4651 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 161.6887 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -79.2873 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 38.2266 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -73.5273 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 45.4968 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 163.0107 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 172.2734 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -68.7279 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 54.1136 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -15.5628 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 161.0051 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -134.0207 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 42.5473 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 103.9007 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -79.5314 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 152.1279 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 30.4161 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -91.3496 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 120.4988 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -121.8625 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -0.2061 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -17.749 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 163.1263 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 84.404 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -156.6924 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -38.844 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 171.0747 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 54.1015 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -68.1224 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 51.053 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -65.9202 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 171.8558 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -70.4239 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 172.6029 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 50.3789 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 33.9894 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -85.1212 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 156.1645 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 169.6122 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -13.5214 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -72.0915 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 104.7749 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 47.3529 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -135.7808 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 64.5962 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -52.597 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -175.0837 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -57.0424 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -174.2357 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 63.2777 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 179.2201 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 62.0269 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -60.4598 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 26.761 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -95.012 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 152.7872 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 90.212 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -151.7124 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -35.8623 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 23.0577 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 140.2812 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -103.2025 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 140.815 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -101.9615 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 14.5549 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -99.3846 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 17.8389 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 134.3552 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 83.5276 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -154.1177 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -37.0362 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -83.6355 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 33.4768 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 155.1624 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 161.3645 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -81.5233 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 40.1623 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 43.2124 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 160.3246 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -77.9898 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 95.5308 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -30.5572 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -149.4153 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 138.401 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -102.1016 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 20.0502 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 2.717 estimate D2E/DX2 ! ! D116 D(41,39,40,42) -174.1949 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 39.7286 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 157.6754 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -83.6215 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -165.685 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 74.3388 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -47.1455 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 74.8875 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -45.0887 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -166.5731 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -51.5295 estimate D2E/DX2 ! ! D127 D(63,46,50,49) -171.5057 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 67.0099 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 70.8714 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -47.4632 estimate D2E/DX2 ! ! D131 D(63,46,56,47) -164.375 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 104.3127 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -76.749 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -139.4805 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 39.4578 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -19.666 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 159.2724 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 85.635 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -33.133 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -155.3175 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -31.4929 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -150.2609 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 87.5546 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -154.1825 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 87.0495 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -35.1351 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -29.2647 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -149.8428 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 90.2109 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 175.9581 estimate D2E/DX2 ! ! D151 D(55,47,57,58) -64.0915 estimate D2E/DX2 ! ! D152 D(56,47,57,58) 52.0332 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 52.028 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 171.6499 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -72.0161 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 170.6103 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -69.7678 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 46.5662 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -70.1141 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 49.5078 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 165.8418 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 37.3555 estimate D2E/DX2 ! ! D163 D(49,48,59,60) 159.1926 estimate D2E/DX2 ! ! D164 D(52,48,59,60) -83.1893 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -131.2442 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -13.587 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 107.1577 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 110.2917 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -132.0511 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -11.3065 estimate D2E/DX2 ! ! D171 D(61,49,50,34) -8.0228 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 109.6344 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -129.6209 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 109.0826 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -15.7526 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -134.9293 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -13.3811 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 167.6984 estimate D2E/DX2 ! ! D179 D(63,64,66,67) 81.8535 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -159.7274 estimate D2E/DX2 ! ! D181 D(63,64,66,69) -40.9581 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 Wed Mar 26 11:54:13 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 -5.294019 -0.943122 0.510147 2 6 0 -3.211014 0.217150 0.662897 3 6 0 -3.282914 0.047224 2.174744 4 6 0 -4.741654 0.259112 2.619516 5 6 0 -5.681111 -0.477164 1.709310 6 1 0 -2.656705 0.828635 2.625039 7 1 0 -4.847444 -0.141086 3.642064 8 1 0 -6.692098 -0.697208 2.033570 9 1 0 -3.569422 1.213886 0.387325 10 8 0 -4.043557 -0.765203 -0.005533 11 8 0 -1.908043 -0.002464 0.235573 12 8 0 -2.821658 -1.257446 2.482530 13 1 0 -2.749415 -1.326072 3.446738 14 8 0 -4.961602 1.674584 2.635565 15 1 0 -5.903646 1.834497 2.470434 16 6 0 -6.250677 -1.769750 -0.316788 17 8 0 -6.071770 -1.920436 -1.642078 18 8 0 -7.187622 -2.322026 0.217231 19 6 0 -5.242264 -1.079530 -2.465734 20 1 0 -4.201567 -1.405413 -2.433614 21 1 0 -5.645492 -1.198896 -3.473529 22 1 0 -5.318912 -0.029534 -2.169448 23 6 0 -0.349736 1.463200 -0.862376 24 6 0 0.880646 -0.518239 -0.196688 25 6 0 0.467021 -1.048783 -1.579550 26 6 0 -1.021401 -0.721483 -1.887291 27 6 0 -1.514071 0.484013 -1.056521 28 1 0 0.057309 1.711565 -1.856425 29 1 0 0.559433 -2.142554 -1.564259 30 1 0 -1.036193 -0.444087 -2.946566 31 1 0 -2.351454 0.984556 -1.546767 32 1 0 0.310799 -1.042805 0.578032 33 8 0 0.677018 0.876441 -0.056838 34 8 0 2.243640 -0.817417 0.129536 35 8 0 1.259569 -0.478459 -2.612689 36 1 0 2.081405 -1.007800 -2.659679 37 8 0 -1.867913 -1.840138 -1.732738 38 1 0 -2.248839 -1.798548 -0.836105 39 6 0 -0.840730 2.765265 -0.198483 40 8 0 0.035934 3.669407 0.250617 41 8 0 -2.026775 3.010021 -0.127064 42 6 0 1.465847 3.557686 0.117060 43 1 0 1.746919 3.153436 -0.859752 44 1 0 1.833663 4.581768 0.200299 45 1 0 1.878503 2.942893 0.917999 46 6 0 4.256932 0.140242 0.991580 47 6 0 6.000878 -1.144640 -0.004399 48 6 0 5.592518 -0.395102 -1.292158 49 6 0 4.071417 -0.407608 -1.486124 50 6 0 3.300935 0.094042 -0.213187 51 1 0 4.916062 1.002939 0.866152 52 1 0 6.053710 -0.911207 -2.146214 53 1 0 3.850158 0.261252 -2.322447 54 1 0 2.887940 1.084701 -0.382829 55 1 0 6.102337 -2.217849 -0.199643 56 8 0 5.034411 -1.060343 1.030053 57 8 0 7.235296 -0.585530 0.391973 58 1 0 7.491801 -0.989350 1.236216 59 8 0 5.983977 0.968055 -1.255170 60 1 0 6.849504 0.990757 -0.810241 61 8 0 3.646400 -1.720857 -1.860094 62 1 0 3.169811 -2.072954 -1.084427 63 6 0 3.489097 0.422981 2.289796 64 8 0 3.216785 -0.513656 3.209288 65 8 0 3.132736 1.564733 2.487872 66 6 0 3.347668 -1.932708 3.008250 67 1 0 4.383279 -2.248322 3.144580 68 1 0 2.717150 -2.378998 3.779753 69 1 0 2.992949 -2.223493 2.020277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816952 0.0490283 0.0470522 Leave Link 202 at Wed Mar 26 11:54:13 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 5224.7883201471 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 Wed Mar 26 11:54:13 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 11:54:15 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 Wed Mar 26 11:54:15 2014, MaxMem= 1048576000 cpu: 0.7 (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= -2172.10734356416 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Mar 26 11:54:17 2014, MaxMem= 1048576000 cpu: 19.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= -2171.37814929563 DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.37814929563 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.171 Goal= None Shift= 0.000 GapD= 0.171 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.41D-03 MaxDP=2.09D-01 OVMax= 2.75D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-03 CP: 9.94D-01 E= -2171.57720994822 Delta-E= -0.199060652587 Rises=F Damp=T DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.57720994822 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.219D+00 0.781D+00 Coeff-En: 0.359D+00 0.641D+00 Coeff: 0.235D+00 0.765D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=6.29D-02 DE=-1.99D-01 OVMax= 1.97D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.31D-04 CP: 9.88D-01 6.94D-01 E= -2172.05668542829 Delta-E= -0.479475480076 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.05668542829 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.64D-01 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.664D-01 0.463D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.588D-01 0.410D+00 0.532D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=5.70D-02 DE=-4.79D-01 OVMax= 8.61D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.87D-04 CP: 9.92D-01 8.07D-01 3.81D-01 E= -2172.13635649671 Delta-E= -0.079671068412 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.13635649671 IErMin= 4 ErrMin= 5.25D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.25D-02 Coeff-Com: 0.928D-02 0.122D+00 0.350D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.240D+00 0.760D+00 Coeff: 0.880D-02 0.116D+00 0.344D+00 0.531D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=2.34D-02 DE=-7.97D-02 OVMax= 3.08D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.25D-04 CP: 9.92D-01 7.64D-01 5.47D-01 5.15D-01 E= -2172.16157829346 Delta-E= -0.025221796758 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16157829346 IErMin= 5 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 3.49D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.130D-02 0.216D-01 0.139D+00 0.296D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.129D-02 0.214D-01 0.137D+00 0.293D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.49D-05 MaxDP=4.73D-03 DE=-2.52D-02 OVMax= 6.82D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.68D-05 CP: 9.91D-01 7.70D-01 5.53D-01 5.83D-01 5.35D-01 E= -2172.16305988710 Delta-E= -0.001481593640 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16305988710 IErMin= 6 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: -0.450D-04 0.842D-04 0.422D-01 0.108D+00 0.293D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.448D-04 0.839D-04 0.420D-01 0.108D+00 0.292D+00 0.558D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.61D-03 DE=-1.48D-03 OVMax= 1.88D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.23D-05 CP: 9.91D-01 7.70D-01 5.52D-01 5.89D-01 5.87D-01 CP: 5.89D-01 E= -2172.16315918368 Delta-E= -0.000099296576 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16315918368 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.420D-04-0.157D-02 0.164D-01 0.450D-01 0.145D+00 0.348D+00 Coeff-Com: 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.424D-01 Coeff-En: 0.958D+00 Coeff: -0.420D-04-0.157D-02 0.164D-01 0.450D-01 0.145D+00 0.348D+00 Coeff: 0.448D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=7.06D-04 DE=-9.93D-05 OVMax= 8.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16319180403 Delta-E= -0.000032620354 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319180403 IErMin= 1 ErrMin= 6.99D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=7.06D-04 DE=-3.26D-05 OVMax= 7.51D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -2172.16318984800 Delta-E= 0.000001956029 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16319180403 IErMin= 1 ErrMin= 6.99D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.52D-06 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.564D+00 0.436D+00 Coeff-En: 0.579D+00 0.421D+00 Coeff: 0.572D+00 0.428D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=8.09D-04 DE= 1.96D-06 OVMax= 7.66D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 9.56D-01 E= -2172.16319688827 Delta-E= -0.000007040270 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16319688827 IErMin= 3 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01 0.300D+00 0.678D+00 Coeff: 0.218D-01 0.300D+00 0.678D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.49D-04 DE=-7.04D-06 OVMax= 2.54D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 1.00D+00 9.77D-01 7.14D-01 E= -2172.16319842700 Delta-E= -0.000001538729 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319842700 IErMin= 4 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-08 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.159D+00 0.389D+00 0.456D+00 Coeff: -0.428D-02 0.159D+00 0.389D+00 0.456D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=2.95D-05 DE=-1.54D-06 OVMax= 4.51D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 9.78D-01 7.18D-01 5.01D-01 E= -2172.16319851001 Delta-E= -0.000000083010 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319851001 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.825D-01 0.203D+00 0.260D+00 0.457D+00 Coeff: -0.300D-02 0.825D-01 0.203D+00 0.260D+00 0.457D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=5.68D-06 DE=-8.30D-08 OVMax= 1.14D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 1.00D+00 9.78D-01 7.17D-01 5.05D-01 6.95D-01 E= -2172.16319851193 Delta-E= -0.000000001912 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319851193 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.276D-01 0.680D-01 0.926D-01 0.256D+00 0.557D+00 Coeff: -0.117D-02 0.276D-01 0.680D-01 0.926D-01 0.256D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.29D-06 DE=-1.91D-09 OVMax= 4.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 9.78D-01 7.18D-01 5.09D-01 7.32D-01 CP: 7.73D-01 E= -2172.16319851213 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16319851213 IErMin= 7 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.596D-02 0.145D-01 0.219D-01 0.934D-01 0.344D+00 Coeff-Com: 0.520D+00 Coeff: -0.315D-03 0.596D-02 0.145D-01 0.219D-01 0.934D-01 0.344D+00 Coeff: 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=9.91D-07 DE=-2.05D-10 OVMax= 1.23D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 9.78D-01 7.18D-01 5.08D-01 7.39D-01 CP: 8.41D-01 6.86D-01 E= -2172.16319851244 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16319851244 IErMin= 8 ErrMin= 8.19D-08 ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 4.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-05-0.122D-02-0.313D-02-0.292D-02 0.125D-01 0.119D+00 Coeff-Com: 0.324D+00 0.552D+00 Coeff: 0.991D-05-0.122D-02-0.313D-02-0.292D-02 0.125D-01 0.119D+00 Coeff: 0.324D+00 0.552D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=3.35D-07 DE=-3.06D-10 OVMax= 3.32D-07 SCF Done: E(RB3LYP) = -2172.16319851 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0087 KE= 2.153504580798D+03 PE=-1.553754610951D+04 EE= 5.987090010049D+03 Leave Link 502 at Wed Mar 26 11:56:47 2014, MaxMem= 1048576000 cpu: 1192.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19903 -19.19874 -19.19862 -19.19335 -19.19026 Alpha occ. eigenvalues -- -19.18856 -19.18797 -19.18629 -19.18487 -19.18246 Alpha occ. eigenvalues -- -19.16508 -19.16123 -19.15648 -19.15492 -19.15338 Alpha occ. eigenvalues -- -19.14229 -19.13987 -19.12898 -10.32912 -10.32905 Alpha occ. eigenvalues -- -10.31988 -10.31416 -10.30727 -10.30630 -10.27594 Alpha occ. eigenvalues -- -10.26938 -10.26870 -10.26819 -10.26665 -10.26486 Alpha occ. eigenvalues -- -10.26004 -10.25487 -10.25243 -10.25108 -10.24995 Alpha occ. eigenvalues -- -10.24797 -10.24318 -10.23719 -10.19736 -1.11578 Alpha occ. eigenvalues -- -1.11177 -1.10797 -1.10003 -1.09637 -1.09162 Alpha occ. eigenvalues -- -1.06256 -1.05415 -1.04413 -1.03854 -1.03410 Alpha occ. eigenvalues -- -1.03095 -1.03085 -1.02572 -1.02398 -1.02306 Alpha occ. eigenvalues -- -1.02051 -1.01149 -0.82072 -0.81405 -0.80223 Alpha occ. eigenvalues -- -0.78509 -0.77244 -0.77116 -0.73710 -0.73357 Alpha occ. eigenvalues -- -0.72583 -0.69504 -0.69384 -0.69057 -0.66786 Alpha occ. eigenvalues -- -0.66287 -0.64635 -0.60859 -0.60151 -0.59681 Alpha occ. eigenvalues -- -0.58424 -0.57741 -0.57226 -0.56739 -0.56282 Alpha occ. eigenvalues -- -0.55555 -0.54955 -0.54484 -0.54272 -0.53355 Alpha occ. eigenvalues -- -0.52746 -0.51925 -0.51450 -0.51205 -0.51040 Alpha occ. eigenvalues -- -0.50279 -0.49876 -0.49158 -0.48728 -0.48664 Alpha occ. eigenvalues -- -0.48053 -0.47701 -0.47563 -0.46903 -0.46412 Alpha occ. eigenvalues -- -0.46334 -0.46134 -0.45608 -0.45027 -0.44536 Alpha occ. eigenvalues -- -0.43801 -0.43666 -0.43065 -0.42800 -0.42415 Alpha occ. eigenvalues -- -0.42228 -0.42139 -0.41413 -0.41190 -0.40489 Alpha occ. eigenvalues -- -0.40121 -0.39702 -0.39405 -0.38972 -0.38161 Alpha occ. eigenvalues -- -0.37574 -0.37111 -0.36573 -0.36368 -0.35872 Alpha occ. eigenvalues -- -0.35608 -0.35144 -0.34844 -0.33940 -0.33691 Alpha occ. eigenvalues -- -0.33373 -0.33103 -0.32810 -0.32353 -0.31219 Alpha occ. eigenvalues -- -0.30817 -0.30234 -0.30059 -0.29694 -0.29476 Alpha occ. eigenvalues -- -0.29366 -0.28990 -0.28737 -0.28591 -0.27933 Alpha occ. eigenvalues -- -0.27549 -0.27426 -0.26716 -0.25657 -0.24474 Alpha virt. eigenvalues -- -0.04354 -0.00853 -0.00491 0.03583 0.04397 Alpha virt. eigenvalues -- 0.04783 0.06551 0.06772 0.07503 0.08330 Alpha virt. eigenvalues -- 0.08712 0.09015 0.09845 0.10037 0.10333 Alpha virt. eigenvalues -- 0.10675 0.11405 0.11491 0.11716 0.11917 Alpha virt. eigenvalues -- 0.12207 0.12546 0.13422 0.13645 0.13843 Alpha virt. eigenvalues -- 0.14301 0.14640 0.14722 0.15278 0.15364 Alpha virt. eigenvalues -- 0.15564 0.15925 0.16048 0.16268 0.16521 Alpha virt. eigenvalues -- 0.17150 0.17556 0.17725 0.18335 0.18512 Alpha virt. eigenvalues -- 0.18769 0.19113 0.19556 0.19710 0.20009 Alpha virt. eigenvalues -- 0.20254 0.20376 0.20568 0.20967 0.21877 Alpha virt. eigenvalues -- 0.22124 0.22625 0.23464 0.23855 0.24261 Alpha virt. eigenvalues -- 0.24836 0.25183 0.25587 0.27228 0.27390 Alpha virt. eigenvalues -- 0.28617 0.29630 0.31327 0.31749 0.31971 Alpha virt. eigenvalues -- 0.32677 0.33398 0.34263 0.35435 0.36729 Alpha virt. eigenvalues -- 0.37086 0.39237 0.39444 0.41685 0.42767 Alpha virt. eigenvalues -- 0.45615 0.48139 0.48446 0.48565 0.49212 Alpha virt. eigenvalues -- 0.50433 0.50702 0.51161 0.51474 0.52356 Alpha virt. eigenvalues -- 0.52492 0.53443 0.53711 0.54056 0.54397 Alpha virt. eigenvalues -- 0.54868 0.55502 0.55807 0.56359 0.56964 Alpha virt. eigenvalues -- 0.57562 0.57970 0.58107 0.58515 0.58832 Alpha virt. eigenvalues -- 0.59391 0.59585 0.59954 0.60203 0.60675 Alpha virt. eigenvalues -- 0.61458 0.61768 0.62046 0.62707 0.63690 Alpha virt. eigenvalues -- 0.63887 0.64525 0.65464 0.65713 0.66023 Alpha virt. eigenvalues -- 0.66660 0.67298 0.67488 0.67746 0.68907 Alpha virt. eigenvalues -- 0.69596 0.69930 0.70808 0.71216 0.71949 Alpha virt. eigenvalues -- 0.72287 0.73086 0.73540 0.74416 0.74614 Alpha virt. eigenvalues -- 0.75840 0.77082 0.77191 0.78476 0.78711 Alpha virt. eigenvalues -- 0.79138 0.79614 0.79806 0.80147 0.81037 Alpha virt. eigenvalues -- 0.81229 0.81505 0.81806 0.82442 0.83294 Alpha virt. eigenvalues -- 0.83589 0.84207 0.84800 0.85048 0.85176 Alpha virt. eigenvalues -- 0.85601 0.86000 0.86058 0.86656 0.86851 Alpha virt. eigenvalues -- 0.87329 0.87593 0.88115 0.88431 0.88879 Alpha virt. eigenvalues -- 0.89378 0.89591 0.89846 0.90970 0.91137 Alpha virt. eigenvalues -- 0.91625 0.93217 0.93682 0.93863 0.94869 Alpha virt. eigenvalues -- 0.95241 0.95672 0.96121 0.96637 0.97064 Alpha virt. eigenvalues -- 0.98162 0.98555 0.98762 0.99588 0.99984 Alpha virt. eigenvalues -- 1.00169 1.00654 1.00904 1.01538 1.02014 Alpha virt. eigenvalues -- 1.03073 1.03576 1.03792 1.04430 1.05166 Alpha virt. eigenvalues -- 1.06272 1.07104 1.07484 1.07773 1.08809 Alpha virt. eigenvalues -- 1.08912 1.09524 1.10115 1.11235 1.11682 Alpha virt. eigenvalues -- 1.12330 1.12409 1.13135 1.14178 1.14462 Alpha virt. eigenvalues -- 1.15087 1.16157 1.17305 1.17423 1.18337 Alpha virt. eigenvalues -- 1.18928 1.19014 1.20159 1.21626 1.22316 Alpha virt. eigenvalues -- 1.23738 1.24793 1.24990 1.25574 1.26628 Alpha virt. eigenvalues -- 1.27069 1.27427 1.27792 1.30263 1.30485 Alpha virt. eigenvalues -- 1.32299 1.32832 1.33245 1.34031 1.34809 Alpha virt. eigenvalues -- 1.35602 1.36067 1.36595 1.37300 1.38124 Alpha virt. eigenvalues -- 1.38544 1.39286 1.40060 1.40796 1.41370 Alpha virt. eigenvalues -- 1.42742 1.44143 1.44909 1.45311 1.45557 Alpha virt. eigenvalues -- 1.46158 1.47154 1.48190 1.48756 1.49472 Alpha virt. eigenvalues -- 1.51362 1.51576 1.52442 1.52986 1.53146 Alpha virt. eigenvalues -- 1.54116 1.54324 1.55559 1.56727 1.57813 Alpha virt. eigenvalues -- 1.58867 1.59098 1.60965 1.61800 1.62298 Alpha virt. eigenvalues -- 1.62416 1.63249 1.63784 1.64339 1.65410 Alpha virt. eigenvalues -- 1.66213 1.67005 1.67197 1.67900 1.68908 Alpha virt. eigenvalues -- 1.69632 1.70330 1.70738 1.71251 1.72156 Alpha virt. eigenvalues -- 1.72462 1.73077 1.74020 1.74308 1.74723 Alpha virt. eigenvalues -- 1.74879 1.75720 1.76469 1.76623 1.77083 Alpha virt. eigenvalues -- 1.77464 1.77956 1.79067 1.79427 1.79790 Alpha virt. eigenvalues -- 1.80423 1.80839 1.82270 1.82642 1.82773 Alpha virt. eigenvalues -- 1.83848 1.84314 1.85082 1.85764 1.86345 Alpha virt. eigenvalues -- 1.86919 1.87582 1.87633 1.88281 1.88656 Alpha virt. eigenvalues -- 1.89084 1.89755 1.90637 1.91607 1.92178 Alpha virt. eigenvalues -- 1.92820 1.92994 1.93337 1.93963 1.94415 Alpha virt. eigenvalues -- 1.94958 1.95872 1.96502 1.96764 1.97291 Alpha virt. eigenvalues -- 1.98880 1.99617 1.99900 2.00087 2.00756 Alpha virt. eigenvalues -- 2.01289 2.01662 2.03201 2.04058 2.04618 Alpha virt. eigenvalues -- 2.05220 2.05755 2.06201 2.07086 2.07366 Alpha virt. eigenvalues -- 2.07993 2.08251 2.08916 2.09717 2.10529 Alpha virt. eigenvalues -- 2.10954 2.11473 2.12248 2.12806 2.13505 Alpha virt. eigenvalues -- 2.13760 2.14571 2.14883 2.17035 2.17153 Alpha virt. eigenvalues -- 2.18044 2.19310 2.19406 2.19734 2.20797 Alpha virt. eigenvalues -- 2.21611 2.21774 2.22495 2.23422 2.24269 Alpha virt. eigenvalues -- 2.24879 2.25924 2.26319 2.27383 2.27923 Alpha virt. eigenvalues -- 2.28474 2.29250 2.30197 2.31041 2.31770 Alpha virt. eigenvalues -- 2.31955 2.34338 2.36244 2.36463 2.37338 Alpha virt. eigenvalues -- 2.38241 2.38837 2.39274 2.39843 2.41327 Alpha virt. eigenvalues -- 2.45168 2.45324 2.45944 2.46604 2.48318 Alpha virt. eigenvalues -- 2.48532 2.49746 2.50398 2.50889 2.52310 Alpha virt. eigenvalues -- 2.52936 2.53619 2.54625 2.54856 2.55443 Alpha virt. eigenvalues -- 2.55778 2.56350 2.56563 2.57365 2.58659 Alpha virt. eigenvalues -- 2.59707 2.60381 2.61204 2.62256 2.63086 Alpha virt. eigenvalues -- 2.64409 2.64479 2.65300 2.65669 2.66776 Alpha virt. eigenvalues -- 2.67266 2.67656 2.67852 2.68805 2.71096 Alpha virt. eigenvalues -- 2.72141 2.73124 2.74845 2.77446 2.78464 Alpha virt. eigenvalues -- 2.79452 2.80407 2.80659 2.83035 2.83997 Alpha virt. eigenvalues -- 2.85380 2.86879 2.88649 2.89858 2.90273 Alpha virt. eigenvalues -- 2.90877 2.91803 2.93697 2.94834 2.96442 Alpha virt. eigenvalues -- 2.97042 2.98421 2.99360 3.00133 3.01687 Alpha virt. eigenvalues -- 3.04399 3.07954 3.08238 3.08705 3.10458 Alpha virt. eigenvalues -- 3.11657 3.12833 3.19335 3.19530 3.20402 Alpha virt. eigenvalues -- 3.27020 3.69796 3.74688 3.83108 3.87524 Alpha virt. eigenvalues -- 3.89513 3.91255 3.93190 3.93615 3.95719 Alpha virt. eigenvalues -- 4.01123 4.02724 4.05062 4.11037 4.14728 Alpha virt. eigenvalues -- 4.18595 4.20925 4.27161 4.27906 4.29478 Alpha virt. eigenvalues -- 4.30285 4.30755 4.35267 4.35533 4.38753 Alpha virt. eigenvalues -- 4.39166 4.39457 4.44515 4.48825 4.52758 Alpha virt. eigenvalues -- 4.55050 4.56954 4.59877 4.61175 4.64740 Alpha virt. eigenvalues -- 4.68641 4.69924 4.76513 4.91897 4.94618 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.324128 2 C 0.379208 3 C 0.059593 4 C 0.097800 5 C -0.231603 6 H 0.167665 7 H 0.125097 8 H 0.176189 9 H 0.195884 10 O -0.559212 11 O -0.524021 12 O -0.623450 13 H 0.402389 14 O -0.624736 15 H 0.397471 16 C 0.566785 17 O -0.444886 18 O -0.446196 19 C -0.233796 20 H 0.197511 21 H 0.168710 22 H 0.150701 23 C 0.034421 24 C 0.393571 25 C 0.026197 26 C 0.147977 27 C 0.032837 28 H 0.180237 29 H 0.146998 30 H 0.164766 31 H 0.174908 32 H 0.167523 33 O -0.521452 34 O -0.561368 35 O -0.666684 36 H 0.439153 37 O -0.641140 38 H 0.426142 39 C 0.634525 40 O -0.434125 41 O -0.458006 42 C -0.245706 43 H 0.154706 44 H 0.174057 45 H 0.225010 46 C 0.006670 47 C 0.330589 48 C 0.073824 49 C 0.096692 50 C 0.107335 51 H 0.191653 52 H 0.151826 53 H 0.167800 54 H 0.193910 55 H 0.148340 56 O -0.517040 57 O -0.634410 58 H 0.410043 59 O -0.644900 60 H 0.425195 61 O -0.660872 62 H 0.423027 63 C 0.617481 64 O -0.440140 65 O -0.458286 66 C -0.211884 67 H 0.163044 68 H 0.168510 69 H 0.175817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324128 2 C 0.575092 3 C 0.227258 4 C 0.222897 5 C -0.055413 10 O -0.559212 11 O -0.524021 12 O -0.221061 14 O -0.227265 16 C 0.566785 17 O -0.444886 18 O -0.446196 19 C 0.283125 23 C 0.214657 24 C 0.561094 25 C 0.173195 26 C 0.312743 27 C 0.207744 33 O -0.521452 34 O -0.561368 35 O -0.227531 37 O -0.214998 39 C 0.634525 40 O -0.434125 41 O -0.458006 42 C 0.308067 46 C 0.198323 47 C 0.478928 48 C 0.225650 49 C 0.264491 50 C 0.301245 56 O -0.517040 57 O -0.224367 59 O -0.219705 61 O -0.237844 63 C 0.617481 64 O -0.440140 65 O -0.458286 66 C 0.295487 Electronic spatial extent (au): = 23111.4248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8875 Y= -1.1171 Z= 0.7743 Tot= 7.0203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.5245 YY= -237.9240 ZZ= -218.3191 XY= -31.8967 XZ= 0.1537 YZ= -17.8994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3981 YY= -13.0015 ZZ= 6.6034 XY= -31.8967 XZ= 0.1537 YZ= -17.8994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 457.9611 YYY= 32.4037 ZZZ= -63.7422 XYY= 136.3762 XXY= 126.0058 XXZ= 71.5207 XZZ= -59.6104 YZZ= -19.0711 YYZ= -28.5673 XYZ= -17.2197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21624.5045 YYYY= -3355.5589 ZZZZ= -3642.5149 XXXY= -2223.9377 XXXZ= 323.5952 YYYX= -430.4211 YYYZ= -279.6719 ZZZX= 56.4298 ZZZY= -365.7229 XXYY= -4515.8522 XXZZ= -3877.3417 YYZZ= -1193.7110 XXYZ= -192.4196 YYXZ= 83.5786 ZZXY= -189.4997 N-N= 5.224788320147D+03 E-N=-1.553754607689D+04 KE= 2.153504580798D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 11:56:47 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 Wed Mar 26 11:56:48 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 Wed Mar 26 11:56:48 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 Wed Mar 26 11:57:27 2014, MaxMem= 1048576000 cpu: 310.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.70975117D+00-4.39510305D-01 3.04624620D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002306 -0.000002715 -0.000003066 2 6 0.000002060 -0.000005563 -0.000000307 3 6 -0.000003965 0.000004097 -0.000000671 4 6 0.000000986 0.000005195 0.000000450 5 6 0.000002925 -0.000001080 -0.000003276 6 1 0.000001122 0.000000253 -0.000001616 7 1 0.000000947 -0.000000635 0.000000210 8 1 -0.000000554 0.000001797 0.000000087 9 1 -0.000000483 0.000001527 0.000000053 10 8 0.000003887 -0.000002065 0.000006214 11 8 -0.000000678 0.000010272 -0.000002458 12 8 0.000005148 -0.000000823 -0.000001001 13 1 -0.000003170 0.000000552 0.000000677 14 8 -0.000002673 -0.000002487 -0.000001451 15 1 -0.000001022 0.000000338 -0.000000159 16 6 -0.000007142 0.000001542 0.000009390 17 8 0.000001748 -0.000001474 -0.000005176 18 8 0.000004091 -0.000001683 -0.000000603 19 6 0.000000612 -0.000004778 0.000000005 20 1 -0.000001024 -0.000003528 -0.000000355 21 1 0.000000988 -0.000002143 -0.000001037 22 1 -0.000000836 -0.000001245 -0.000000915 23 6 -0.000003309 -0.000004691 0.000013539 24 6 0.000011280 -0.000022443 0.000015392 25 6 0.000019722 0.000013937 -0.000012092 26 6 -0.000008166 0.000010779 0.000007364 27 6 0.000003443 -0.000016099 -0.000001224 28 1 0.000000217 0.000001336 -0.000001544 29 1 -0.000003068 -0.000003533 0.000003687 30 1 0.000001899 -0.000002664 0.000000804 31 1 -0.000000626 -0.000000298 -0.000001882 32 1 -0.000002803 -0.000001346 -0.000001958 33 8 0.000009446 0.000012408 -0.000009218 34 8 -0.000017924 0.000005172 -0.000005822 35 8 -0.000007396 -0.000014969 0.000005149 36 1 0.000003637 0.000007316 0.000000889 37 8 -0.000005508 -0.000002120 -0.000003290 38 1 0.000002294 -0.000002862 -0.000000074 39 6 -0.000006663 0.000003644 -0.000010242 40 8 0.000005555 -0.000001627 -0.000005935 41 8 0.000000850 -0.000003943 0.000002459 42 6 -0.000004598 -0.000000751 0.000003319 43 1 0.000000324 -0.000000569 -0.000002751 44 1 -0.000000657 -0.000000261 -0.000001343 45 1 0.000000064 -0.000000689 -0.000001236 46 6 0.000002998 -0.000000048 -0.000006950 47 6 -0.000003599 -0.000003283 0.000000200 48 6 0.000007058 0.000004925 0.000000358 49 6 -0.000017315 0.000000980 0.000004087 50 6 0.000015639 -0.000003923 -0.000010762 51 1 0.000002062 0.000002626 0.000001524 52 1 0.000000260 -0.000002808 0.000001654 53 1 0.000001811 0.000000509 0.000002489 54 1 -0.000002597 0.000002434 -0.000001146 55 1 0.000001497 0.000001138 -0.000002101 56 8 -0.000000985 0.000001183 0.000005564 57 8 0.000004074 0.000004283 -0.000003289 58 1 -0.000003145 0.000003685 0.000001274 59 8 -0.000002785 -0.000003951 0.000001694 60 1 0.000001231 0.000001710 0.000002467 61 8 -0.000006841 -0.000001377 0.000012767 62 1 0.000007048 0.000002334 -0.000003904 63 6 -0.000008890 0.000012615 0.000003628 64 8 0.000001986 0.000000977 -0.000002441 65 8 0.000000723 -0.000001709 -0.000001551 66 6 0.000003392 -0.000001196 0.000002606 67 1 -0.000000896 0.000003324 0.000001273 68 1 -0.000000289 0.000002472 0.000001161 69 1 -0.000001108 0.000002018 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022443 RMS 0.000005424 Leave Link 716 at Wed Mar 26 11:57:27 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021176 RMS 0.000003340 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 = .33396D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00306 0.00309 0.00324 0.00500 Eigenvalues --- 0.00593 0.00624 0.00763 0.00800 0.00866 Eigenvalues --- 0.01030 0.01064 0.01156 0.01163 0.01173 Eigenvalues --- 0.01197 0.01214 0.01219 0.01254 0.01261 Eigenvalues --- 0.01294 0.01399 0.01407 0.01444 0.01459 Eigenvalues --- 0.01467 0.01534 0.01542 0.01738 0.01841 Eigenvalues --- 0.02331 0.02409 0.02479 0.02524 0.02978 Eigenvalues --- 0.03016 0.03169 0.03587 0.04321 0.04425 Eigenvalues --- 0.04470 0.04591 0.04667 0.04733 0.04756 Eigenvalues --- 0.04842 0.04935 0.04978 0.05197 0.05203 Eigenvalues --- 0.05213 0.05449 0.05710 0.05746 0.06029 Eigenvalues --- 0.06086 0.06088 0.06394 0.06512 0.06588 Eigenvalues --- 0.06692 0.06700 0.06865 0.06983 0.07074 Eigenvalues --- 0.07078 0.07220 0.07442 0.07903 0.08065 Eigenvalues --- 0.09163 0.09253 0.09584 0.09969 0.09990 Eigenvalues --- 0.10037 0.10711 0.10714 0.10727 0.10867 Eigenvalues --- 0.11111 0.11571 0.12729 0.13503 0.14655 Eigenvalues --- 0.15338 0.15356 0.15983 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 0.16770 Eigenvalues --- 0.16778 0.16872 0.17566 0.18378 0.19357 Eigenvalues --- 0.19396 0.19533 0.19554 0.19920 0.20160 Eigenvalues --- 0.20476 0.20479 0.23661 0.24981 0.24984 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25707 0.26537 0.26678 0.27710 Eigenvalues --- 0.27872 0.28169 0.28242 0.28359 0.28663 Eigenvalues --- 0.28936 0.29006 0.31276 0.31531 0.33335 Eigenvalues --- 0.33407 0.33759 0.33909 0.33929 0.34181 Eigenvalues --- 0.34186 0.34231 0.34300 0.34368 0.34390 Eigenvalues --- 0.34410 0.34480 0.34581 0.34602 0.34610 Eigenvalues --- 0.34661 0.34676 0.34697 0.34725 0.34899 Eigenvalues --- 0.35206 0.35482 0.37043 0.38319 0.39035 Eigenvalues --- 0.39520 0.39585 0.39697 0.39946 0.40174 Eigenvalues --- 0.40552 0.40625 0.40938 0.40978 0.41357 Eigenvalues --- 0.42229 0.42652 0.42820 0.43702 0.43793 Eigenvalues --- 0.47540 0.49675 0.51641 0.52150 0.52352 Eigenvalues --- 0.52677 0.53302 0.53442 0.53511 0.54449 Eigenvalues --- 0.55930 0.57096 0.57871 0.98488 0.98848 Eigenvalues --- 0.99189 RFO step: Lambda=-7.86457659D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126224 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 8.53D-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 2.53882 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R3 2.85488 0.00000 0.00000 0.00001 0.00001 2.85489 R4 2.87817 0.00000 0.00000 -0.00001 -0.00001 2.87816 R5 2.06826 0.00000 0.00000 0.00001 0.00001 2.06827 R6 2.74169 0.00000 0.00000 0.00000 0.00000 2.74170 R7 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67892 0.00000 0.00000 0.00001 0.00001 2.67892 R11 2.83658 0.00000 0.00000 0.00000 0.00000 2.83658 R12 2.08466 0.00000 0.00000 0.00000 0.00000 2.08467 R13 2.70712 0.00000 0.00000 -0.00001 -0.00001 2.70712 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71318 -0.00001 0.00000 -0.00001 -0.00001 2.71316 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83179 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54314 0.00001 0.00000 0.00002 0.00002 2.54316 R19 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R20 2.72121 0.00000 0.00000 0.00000 0.00000 2.72121 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R23 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R24 2.89824 0.00000 0.00000 0.00000 0.00000 2.89823 R25 2.08342 0.00000 0.00000 0.00000 0.00000 2.08343 R26 2.70396 -0.00001 0.00000 -0.00001 -0.00001 2.70395 R27 2.91361 -0.00001 0.00000 -0.00002 -0.00002 2.91359 R28 2.90605 0.00000 0.00000 0.00000 0.00000 2.90605 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R30 2.67659 0.00000 0.00000 0.00001 0.00001 2.67660 R31 2.70810 -0.00002 0.00000 -0.00005 -0.00005 2.70805 R32 2.93804 0.00001 0.00000 0.00003 0.00003 2.93807 R33 2.07449 0.00000 0.00000 0.00001 0.00001 2.07450 R34 2.68632 -0.00001 0.00000 -0.00002 -0.00002 2.68630 R35 2.91908 -0.00001 0.00000 -0.00002 -0.00002 2.91905 R36 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R37 2.66703 0.00000 0.00000 0.00001 0.00001 2.66704 R38 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 R39 2.71627 0.00000 0.00000 0.00001 0.00001 2.71628 R40 1.84945 0.00000 0.00000 0.00000 0.00000 1.84944 R41 1.84264 0.00000 0.00000 0.00000 0.00000 1.84264 R42 2.52666 0.00000 0.00000 0.00000 0.00000 2.52666 R43 2.29250 0.00000 0.00000 0.00000 0.00000 2.29250 R44 2.72210 0.00000 0.00000 -0.00001 -0.00001 2.72210 R45 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 R48 2.90768 0.00000 0.00000 -0.00001 -0.00001 2.90767 R49 2.06528 0.00000 0.00000 0.00001 0.00001 2.06529 R50 2.70393 0.00000 0.00000 0.00000 0.00000 2.70393 R51 2.89990 0.00000 0.00000 0.00001 0.00001 2.89991 R52 2.91954 -0.00001 0.00000 -0.00001 -0.00001 2.91953 R53 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R54 2.67999 0.00000 0.00000 0.00001 0.00001 2.67999 R55 2.66813 0.00000 0.00000 0.00000 0.00000 2.66814 R56 2.89784 0.00000 0.00000 0.00001 0.00001 2.89785 R57 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R58 2.68102 0.00000 0.00000 -0.00001 -0.00001 2.68101 R59 2.96733 -0.00002 0.00000 -0.00008 -0.00008 2.96725 R60 2.06644 0.00000 0.00000 0.00000 0.00000 2.06643 R61 2.70245 0.00000 0.00000 -0.00001 -0.00001 2.70244 R62 2.05342 0.00000 0.00000 0.00001 0.00001 2.05343 R63 1.83373 0.00000 0.00000 0.00000 0.00000 1.83373 R64 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R65 1.84456 -0.00001 0.00000 -0.00002 -0.00002 1.84454 R66 2.53316 0.00000 0.00000 0.00000 0.00000 2.53315 R67 2.29103 0.00000 0.00000 0.00000 0.00000 2.29103 R68 2.71967 0.00000 0.00000 0.00000 0.00000 2.71967 R69 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R70 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R71 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 A1 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0.00000 0.00005 0.00005 0.90811 D154 2.99586 0.00000 0.00000 0.00006 0.00006 2.99591 D155 -1.25692 0.00000 0.00000 0.00013 0.00013 -1.25679 D156 2.97771 0.00000 0.00000 0.00005 0.00005 2.97776 D157 -1.21768 0.00000 0.00000 0.00005 0.00005 -1.21763 D158 0.81273 0.00000 0.00000 0.00012 0.00012 0.81285 D159 -1.22372 0.00000 0.00000 0.00010 0.00010 -1.22363 D160 0.86407 0.00000 0.00000 0.00010 0.00010 0.86417 D161 2.89449 0.00001 0.00000 0.00017 0.00017 2.89466 D162 0.65198 0.00000 0.00000 -0.00007 -0.00007 0.65191 D163 2.77843 0.00000 0.00000 -0.00009 -0.00009 2.77834 D164 -1.45193 0.00000 0.00000 -0.00006 -0.00006 -1.45199 D165 -2.29064 0.00000 0.00000 -0.00010 -0.00010 -2.29074 D166 -0.23714 0.00000 0.00000 -0.00007 -0.00007 -0.23721 D167 1.87025 0.00000 0.00000 -0.00005 -0.00005 1.87020 D168 1.92495 0.00000 0.00000 -0.00011 -0.00011 1.92484 D169 -2.30473 0.00000 0.00000 -0.00008 -0.00008 -2.30480 D170 -0.19734 0.00000 0.00000 -0.00006 -0.00006 -0.19740 D171 -0.14002 0.00000 0.00000 -0.00015 -0.00015 -0.14018 D172 1.91348 0.00000 0.00000 -0.00012 -0.00012 1.91336 D173 -2.26231 0.00000 0.00000 -0.00010 -0.00010 -2.26242 D174 1.90385 0.00000 0.00000 -0.00017 -0.00017 1.90368 D175 -0.27493 0.00000 0.00000 -0.00011 -0.00011 -0.27504 D176 -2.35496 0.00000 0.00000 -0.00013 -0.00013 -2.35509 D177 -0.23354 0.00000 0.00000 -0.00003 -0.00003 -0.23358 D178 2.92689 0.00000 0.00000 0.00002 0.00002 2.92691 D179 1.42861 0.00000 0.00000 -0.00002 -0.00002 1.42859 D180 -2.78777 0.00000 0.00000 -0.00002 -0.00002 -2.78779 D181 -0.71485 0.00000 0.00000 -0.00003 -0.00003 -0.71488 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008526 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-3.932325D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 11:57:27 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 -5.294237 -0.942909 0.509816 2 6 0 -3.211061 0.217003 0.662822 3 6 0 -3.283017 0.046881 2.174638 4 6 0 -4.741738 0.258896 2.619412 5 6 0 -5.681290 -0.477037 1.709024 6 1 0 -2.656706 0.828138 2.625058 7 1 0 -4.847605 -0.141520 3.641869 8 1 0 -6.692343 -0.696908 2.033196 9 1 0 -3.569361 1.213820 0.387391 10 8 0 -4.043700 -0.765171 -0.005753 11 8 0 -1.908098 -0.002658 0.235502 12 8 0 -2.821939 -1.257900 2.482234 13 1 0 -2.749834 -1.326715 3.446439 14 8 0 -4.961496 1.674391 2.635781 15 1 0 -5.903524 1.834469 2.470716 16 6 0 -6.251047 -1.769244 -0.317245 17 8 0 -6.072113 -1.919926 -1.642540 18 8 0 -7.188063 -2.321452 0.216716 19 6 0 -5.242395 -1.079211 -2.466176 20 1 0 -4.201784 -1.405363 -2.434056 21 1 0 -5.645639 -1.198458 -3.473980 22 1 0 -5.318787 -0.029198 -2.169879 23 6 0 -0.349699 1.463122 -0.862118 24 6 0 0.880669 -0.518483 -0.196819 25 6 0 0.467018 -1.048793 -1.579763 26 6 0 -1.021387 -0.721324 -1.887498 27 6 0 -1.514046 0.483998 -1.056493 28 1 0 0.057323 1.711754 -1.856112 29 1 0 0.559327 -2.142578 -1.564601 30 1 0 -1.036065 -0.443650 -2.946700 31 1 0 -2.351386 0.984674 -1.546682 32 1 0 0.310856 -1.043147 0.577861 33 8 0 0.677108 0.876194 -0.056783 34 8 0 2.243686 -0.817605 0.129241 35 8 0 1.259612 -0.478386 -2.612806 36 1 0 2.081543 -1.007583 -2.659736 37 8 0 -1.867997 -1.839969 -1.733362 38 1 0 -2.248958 -1.798665 -0.836732 39 6 0 -0.840636 2.765020 -0.197879 40 8 0 0.036112 3.668349 0.252689 41 8 0 -2.026639 3.010092 -0.126865 42 6 0 1.466081 3.555920 0.120365 43 1 0 1.747832 3.152328 -0.856526 44 1 0 1.834411 4.579718 0.204811 45 1 0 1.877642 2.940213 0.921168 46 6 0 4.256907 0.140972 0.990534 47 6 0 6.000976 -1.144504 -0.004429 48 6 0 5.592478 -0.396081 -1.292783 49 6 0 4.071367 -0.408966 -1.486691 50 6 0 3.300909 0.093681 -0.214182 51 1 0 4.915945 1.003644 0.864417 52 1 0 6.053733 -0.912823 -2.146421 53 1 0 3.849975 0.259126 -2.323590 54 1 0 2.887811 1.084164 -0.384625 55 1 0 6.102617 -2.217854 -0.198809 56 8 0 5.034527 -1.059490 1.029988 57 8 0 7.235306 -0.584831 0.391429 58 1 0 7.491852 -0.987831 1.236050 59 8 0 5.983724 0.967161 -1.256867 60 1 0 6.849223 0.990361 -0.811906 61 8 0 3.646511 -1.722620 -1.859405 62 1 0 3.170135 -2.074097 -1.083336 63 6 0 3.489012 0.424693 2.288509 64 8 0 3.216902 -0.511217 3.208801 65 8 0 3.132464 1.566551 2.485623 66 6 0 3.348044 -1.930417 3.008965 67 1 0 4.383720 -2.245716 3.145511 68 1 0 2.717645 -2.376167 3.780878 69 1 0 2.993324 -2.222102 2.021257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1817299 0.0490313 0.0470485 Leave Link 202 at Wed Mar 26 11:57:27 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 5224.8919101572 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 Wed Mar 26 11:57:27 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 11:57:28 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 Wed Mar 26 11:57:29 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom3-195725/Gau-10214.chk" B after Tr= -0.000060 0.000104 -0.000261 Rot= 1.000000 0.000014 -0.000009 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 11:57:30 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= -2172.16319337148 DIIS: error= 3.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319337148 IErMin= 1 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.11D-04 OVMax= 2.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 E= -2172.16319813895 Delta-E= -0.000004767465 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16319813895 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-01 0.103D+01 Coeff: -0.318D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.53D-04 DE=-4.77D-06 OVMax= 1.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.06D+00 E= -2172.16319801703 Delta-E= 0.000000121922 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16319813895 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 8.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.702D+00 0.348D+00 Coeff: -0.500D-01 0.702D+00 0.348D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.16D-04 DE= 1.22D-07 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.08D+00 3.68D-01 E= -2172.16319822828 Delta-E= -0.000000211257 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319822828 IErMin= 4 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 8.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.217D+00 0.161D+00 0.639D+00 Coeff: -0.179D-01 0.217D+00 0.161D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.08D-05 DE=-2.11D-07 OVMax= 1.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.39D-08 CP: 1.00D+00 1.08D+00 4.08D-01 7.39D-01 E= -2172.16319823168 Delta-E= -0.000000003397 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319823168 IErMin= 5 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.600D-01 0.603D-01 0.362D+00 0.523D+00 Coeff: -0.558D-02 0.600D-01 0.603D-01 0.362D+00 0.523D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=3.84D-06 DE=-3.40D-09 OVMax= 3.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.08D+00 4.14D-01 8.07D-01 6.76D-01 E= -2172.16319823235 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319823235 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 7.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.185D-02 0.844D-02 0.922D-01 0.226D+00 0.672D+00 Coeff: -0.488D-03 0.185D-02 0.844D-02 0.922D-01 0.226D+00 0.672D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.27D-06 DE=-6.73D-10 OVMax= 1.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.08D+00 4.16D-01 8.15D-01 7.27D-01 CP: 7.98D-01 E= -2172.16319823214 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2172.16319823235 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.596D-02-0.208D-02 0.135D-01 0.749D-01 0.412D+00 Coeff-Com: 0.507D+00 Coeff: 0.339D-03-0.596D-02-0.208D-02 0.135D-01 0.749D-01 0.412D+00 Coeff: 0.507D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=5.63D-07 DE= 2.15D-10 OVMax= 6.92D-07 SCF Done: E(RB3LYP) = -2172.16319823 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0087 KE= 2.153504870023D+03 PE=-1.553775313739D+04 EE= 5.987193158982D+03 Leave Link 502 at Wed Mar 26 11:59:00 2014, MaxMem= 1048576000 cpu: 721.3 (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 Wed Mar 26 11:59:01 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 Wed Mar 26 11:59:01 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 Wed Mar 26 11:59:40 2014, MaxMem= 1048576000 cpu: 310.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.71056993D+00-4.41011624D-01 3.07418328D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002053 0.000003200 -0.000002572 2 6 -0.000000404 -0.000001810 -0.000002311 3 6 -0.000002841 0.000001839 -0.000000953 4 6 -0.000000942 0.000004271 0.000000233 5 6 0.000001851 -0.000000637 -0.000000447 6 1 0.000000109 0.000000826 -0.000000553 7 1 -0.000000009 -0.000000870 0.000000413 8 1 -0.000000549 0.000001607 0.000000342 9 1 -0.000001779 0.000001327 -0.000001504 10 8 0.000004816 -0.000002042 -0.000003963 11 8 0.000000710 -0.000003191 -0.000001672 12 8 0.000004765 0.000000100 0.000000947 13 1 -0.000003555 0.000000148 0.000001095 14 8 -0.000000125 -0.000002949 -0.000001787 15 1 -0.000000444 0.000000077 -0.000000641 16 6 0.000009319 -0.000016802 0.000004404 17 8 -0.000002099 0.000002985 -0.000000745 18 8 -0.000003620 0.000005030 -0.000000688 19 6 -0.000000976 -0.000002970 0.000004228 20 1 0.000001709 -0.000000580 0.000000530 21 1 0.000001063 -0.000002595 0.000000059 22 1 0.000000732 -0.000002071 -0.000000064 23 6 0.000003059 0.000010284 -0.000011036 24 6 0.000018021 -0.000008147 -0.000005914 25 6 0.000000024 -0.000007234 0.000008238 26 6 -0.000002591 0.000010503 -0.000000959 27 6 0.000002886 -0.000005894 -0.000002962 28 1 -0.000000694 -0.000000668 -0.000002808 29 1 0.000001173 0.000001201 -0.000002308 30 1 -0.000000150 -0.000000688 -0.000000622 31 1 0.000001049 0.000000358 -0.000001092 32 1 0.000001717 -0.000004265 -0.000002799 33 8 -0.000011971 -0.000018057 -0.000005468 34 8 -0.000017439 0.000002359 0.000023468 35 8 0.000034102 -0.000018706 0.000000551 36 1 -0.000037384 -0.000022506 0.000008070 37 8 -0.000002249 0.000000338 0.000003272 38 1 0.000002101 -0.000000370 0.000002121 39 6 0.000017673 -0.000008456 0.000078830 40 8 -0.000031799 -0.000006859 -0.000036241 41 8 -0.000009875 0.000003335 -0.000032540 42 6 0.000018503 0.000012861 0.000010579 43 1 -0.000002683 0.000008092 -0.000004257 44 1 -0.000003259 0.000005615 -0.000004200 45 1 -0.000001343 0.000019733 -0.000023510 46 6 0.000000142 0.000002752 -0.000001444 47 6 -0.000001951 0.000002805 -0.000004267 48 6 -0.000000003 0.000008423 0.000000003 49 6 0.000009486 -0.000018175 0.000016466 50 6 0.000006843 0.000010153 -0.000009521 51 1 0.000000260 0.000000820 -0.000000275 52 1 -0.000000115 0.000000724 0.000000336 53 1 0.000008754 0.000004675 0.000001012 54 1 0.000001365 0.000000306 -0.000000704 55 1 0.000000245 0.000002109 0.000002880 56 8 -0.000000316 0.000000406 0.000005562 57 8 0.000003954 -0.000002867 0.000003797 58 1 0.000000451 0.000003121 0.000002710 59 8 0.000001106 0.000000433 -0.000002920 60 1 0.000000471 0.000001496 -0.000000943 61 8 -0.000017953 0.000028450 -0.000011374 62 1 -0.000009315 0.000001612 -0.000017433 63 6 0.000005933 -0.000020989 0.000007484 64 8 -0.000000451 0.000013797 -0.000006865 65 8 0.000006718 -0.000004023 0.000018220 66 6 0.000000689 -0.000003699 0.000001182 67 1 -0.000000891 0.000003560 0.000000884 68 1 0.000000084 0.000003228 0.000001183 69 1 -0.000000055 0.000003158 0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078830 RMS 0.000010430 Leave Link 716 at Wed Mar 26 11:59:40 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 0.000116119 RMS 0.000021461 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 = .21461D-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= 2.80D-07 DEPred=-3.93D-08 R=-7.13D+00 Trust test=-7.13D+00 RLast= 3.09D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00275 0.00297 0.00312 0.00341 0.00501 Eigenvalues --- 0.00585 0.00624 0.00724 0.00824 0.00865 Eigenvalues --- 0.01005 0.01049 0.01144 0.01162 0.01173 Eigenvalues --- 0.01196 0.01217 0.01220 0.01260 0.01290 Eigenvalues --- 0.01370 0.01397 0.01440 0.01451 0.01467 Eigenvalues --- 0.01524 0.01540 0.01735 0.01840 0.02331 Eigenvalues --- 0.02355 0.02406 0.02479 0.02902 0.03004 Eigenvalues --- 0.03159 0.03553 0.04320 0.04331 0.04454 Eigenvalues --- 0.04470 0.04589 0.04649 0.04715 0.04814 Eigenvalues --- 0.04899 0.04938 0.05115 0.05182 0.05203 Eigenvalues --- 0.05324 0.05637 0.05710 0.05932 0.06026 Eigenvalues --- 0.06084 0.06313 0.06385 0.06509 0.06588 Eigenvalues --- 0.06680 0.06835 0.06959 0.07032 0.07078 Eigenvalues --- 0.07217 0.07441 0.07668 0.08060 0.08342 Eigenvalues --- 0.09144 0.09250 0.09737 0.09967 0.10022 Eigenvalues --- 0.10038 0.10712 0.10715 0.10726 0.11102 Eigenvalues --- 0.11552 0.11624 0.12841 0.13631 0.14636 Eigenvalues --- 0.15214 0.15734 0.15950 0.15984 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 0.16546 0.16741 Eigenvalues --- 0.16871 0.17161 0.17691 0.18573 0.19310 Eigenvalues --- 0.19364 0.19530 0.19572 0.20074 0.20367 Eigenvalues --- 0.20475 0.21113 0.23557 0.24099 0.24983 Eigenvalues --- 0.24985 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25668 0.26523 0.26670 0.27614 0.27869 Eigenvalues --- 0.28134 0.28158 0.28305 0.28636 0.28932 Eigenvalues --- 0.28987 0.31268 0.31530 0.33334 0.33404 Eigenvalues --- 0.33759 0.33909 0.33921 0.34178 0.34186 Eigenvalues --- 0.34229 0.34284 0.34357 0.34385 0.34390 Eigenvalues --- 0.34409 0.34474 0.34580 0.34600 0.34610 Eigenvalues --- 0.34663 0.34674 0.34697 0.34898 0.35196 Eigenvalues --- 0.35482 0.36745 0.37063 0.38318 0.39497 Eigenvalues --- 0.39581 0.39671 0.39738 0.40021 0.40232 Eigenvalues --- 0.40618 0.40790 0.40952 0.41109 0.42017 Eigenvalues --- 0.42638 0.42816 0.43689 0.43773 0.45443 Eigenvalues --- 0.47561 0.49668 0.51853 0.52119 0.52353 Eigenvalues --- 0.52673 0.53303 0.53441 0.53512 0.54446 Eigenvalues --- 0.55880 0.57156 0.57872 0.98503 0.98832 Eigenvalues --- 0.99178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.03208091D-07. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -2.80D-07 SmlDif= 1.00D-05 RMS Error= 0.4024733863D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.10954 0.89046 Iteration 1 RMS(Cart)= 0.00105883 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.90D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53882 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57810 0.00000 0.00000 0.00001 0.00000 2.57811 R3 2.85489 0.00000 -0.00001 0.00001 0.00000 2.85489 R4 2.87816 0.00000 0.00001 -0.00002 -0.00001 2.87816 R5 2.06827 0.00000 0.00000 0.00001 0.00000 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74170 R7 2.62432 0.00000 0.00000 0.00000 0.00000 2.62431 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67892 0.00000 0.00000 0.00001 0.00000 2.67893 R11 2.83658 0.00000 0.00000 0.00000 0.00000 2.83658 R12 2.08467 0.00000 0.00000 0.00000 0.00000 2.08467 R13 2.70712 0.00000 0.00000 -0.00001 0.00000 2.70712 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71316 0.00000 0.00001 -0.00002 -0.00001 2.71315 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83179 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54316 0.00000 -0.00001 0.00002 0.00001 2.54317 R19 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R20 2.72121 0.00000 0.00000 0.00000 0.00000 2.72121 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R23 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R24 2.89823 -0.00001 0.00000 -0.00001 -0.00001 2.89822 R25 2.08343 0.00000 0.00000 0.00001 0.00000 2.08343 R26 2.70395 0.00005 0.00001 -0.00001 0.00000 2.70395 R27 2.91359 0.00003 0.00002 -0.00001 0.00000 2.91360 R28 2.90605 0.00000 0.00000 0.00001 0.00001 2.90605 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R30 2.67660 0.00005 -0.00001 0.00003 0.00002 2.67662 R31 2.70805 0.00000 0.00005 -0.00008 -0.00003 2.70802 R32 2.93807 -0.00001 -0.00003 0.00005 0.00002 2.93809 R33 2.07450 0.00000 -0.00001 0.00001 0.00000 2.07450 R34 2.68630 -0.00002 0.00002 -0.00003 -0.00002 2.68629 R35 2.91905 -0.00002 0.00002 -0.00005 -0.00003 2.91902 R36 2.06943 0.00000 0.00000 0.00000 0.00000 2.06942 R37 2.66704 0.00000 -0.00001 0.00001 0.00000 2.66705 R38 2.06327 0.00000 0.00000 0.00001 0.00000 2.06327 R39 2.71628 0.00002 -0.00001 0.00002 0.00001 2.71629 R40 1.84944 -0.00002 0.00000 -0.00001 -0.00001 1.84944 R41 1.84264 0.00000 0.00000 0.00000 0.00000 1.84263 R42 2.52666 0.00000 0.00000 0.00000 0.00000 2.52666 R43 2.29250 0.00001 0.00000 0.00000 0.00000 2.29250 R44 2.72210 0.00001 0.00001 -0.00001 0.00000 2.72210 R45 2.06714 0.00000 0.00000 0.00001 0.00000 2.06715 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06124 -0.00003 0.00000 0.00000 -0.00001 2.06124 R48 2.90767 0.00002 0.00001 -0.00001 0.00000 2.90767 R49 2.06529 0.00000 -0.00001 0.00001 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-0.51077 0.00000 0.00001 0.00005 0.00006 -0.51072 D148 -2.61528 0.00000 0.00002 0.00001 0.00004 -2.61524 D149 1.57441 0.00000 0.00006 -0.00003 0.00002 1.57444 D150 3.07093 0.00000 0.00011 -0.00018 -0.00007 3.07086 D151 -1.11875 0.00000 0.00012 -0.00020 -0.00008 -1.11883 D152 0.90806 0.00000 0.00008 -0.00014 -0.00006 0.90800 D153 0.90811 0.00001 -0.00005 -0.00004 -0.00009 0.90803 D154 2.99591 0.00000 -0.00005 -0.00006 -0.00012 2.99580 D155 -1.25679 -0.00001 -0.00011 0.00000 -0.00011 -1.25690 D156 2.97776 0.00000 -0.00004 -0.00003 -0.00008 2.97768 D157 -1.21763 0.00000 -0.00005 -0.00006 -0.00011 -1.21773 D158 0.81285 -0.00001 -0.00011 0.00000 -0.00011 0.81275 D159 -1.22363 0.00000 -0.00009 0.00002 -0.00006 -1.22369 D160 0.86417 0.00000 -0.00009 0.00000 -0.00009 0.86408 D161 2.89466 -0.00001 -0.00015 0.00006 -0.00009 2.89456 D162 0.65191 0.00000 0.00006 -0.00010 -0.00004 0.65187 D163 2.77834 0.00000 0.00008 -0.00012 -0.00004 2.77830 D164 -1.45199 0.00000 0.00005 -0.00008 -0.00003 -1.45202 D165 -2.29074 0.00003 0.00009 0.00009 0.00017 -2.29057 D166 -0.23721 0.00000 0.00006 0.00009 0.00015 -0.23706 D167 1.87020 0.00001 0.00005 0.00014 0.00018 1.87039 D168 1.92484 0.00003 0.00010 0.00012 0.00021 1.92506 D169 -2.30480 0.00000 0.00007 0.00012 0.00019 -2.30462 D170 -0.19740 0.00001 0.00005 0.00017 0.00022 -0.19717 D171 -0.14018 0.00005 0.00014 0.00009 0.00023 -0.13995 D172 1.91336 0.00002 0.00011 0.00009 0.00020 1.91356 D173 -2.26242 0.00003 0.00009 0.00014 0.00024 -2.26218 D174 1.90368 0.00001 0.00015 -0.00013 0.00002 1.90370 D175 -0.27504 0.00000 0.00010 -0.00011 -0.00002 -0.27506 D176 -2.35509 0.00001 0.00011 -0.00011 0.00001 -2.35508 D177 -0.23358 0.00000 0.00003 -0.00009 -0.00006 -0.23364 D178 2.92691 0.00000 -0.00001 0.00005 0.00003 2.92694 D179 1.42859 0.00000 0.00002 -0.00004 -0.00001 1.42858 D180 -2.78779 0.00000 0.00002 -0.00003 -0.00001 -2.78780 D181 -0.71488 0.00000 0.00002 -0.00004 -0.00002 -0.71490 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-3.061520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 11:59:40 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 -5.294264 -0.942837 0.509805 2 6 0 -3.211091 0.217059 0.662864 3 6 0 -3.283204 0.047188 2.174698 4 6 0 -4.741970 0.259277 2.619290 5 6 0 -5.681439 -0.476748 1.708890 6 1 0 -2.656933 0.828515 2.625055 7 1 0 -4.847944 -0.141026 3.641780 8 1 0 -6.692546 -0.696510 2.032969 9 1 0 -3.569379 1.213827 0.387235 10 8 0 -4.043651 -0.765239 -0.005629 11 8 0 -1.908080 -0.002641 0.235713 12 8 0 -2.822157 -1.257545 2.482548 13 1 0 -2.750226 -1.326230 3.446775 14 8 0 -4.961723 1.674772 2.635481 15 1 0 -5.903739 1.834837 2.470332 16 6 0 -6.251025 -1.769266 -0.317221 17 8 0 -6.071952 -1.920215 -1.642471 18 8 0 -7.188130 -2.321326 0.216735 19 6 0 -5.242077 -1.079739 -2.466191 20 1 0 -4.201502 -1.405986 -2.433904 21 1 0 -5.645228 -1.199145 -3.474015 22 1 0 -5.318402 -0.029659 -2.170111 23 6 0 -0.349640 1.463020 -0.861990 24 6 0 0.880738 -0.518448 -0.196220 25 6 0 0.467204 -1.049095 -1.579075 26 6 0 -1.021139 -0.721588 -1.887112 27 6 0 -1.513917 0.483813 -1.056318 28 1 0 0.057423 1.711526 -1.856000 29 1 0 0.559380 -2.142889 -1.563566 30 1 0 -1.035598 -0.444004 -2.946341 31 1 0 -2.351224 0.984390 -1.546666 32 1 0 0.310896 -1.042988 0.578524 33 8 0 0.677149 0.876268 -0.056501 34 8 0 2.243743 -0.817437 0.129942 35 8 0 1.260009 -0.479128 -2.612187 36 1 0 2.081890 -1.008424 -2.658805 37 8 0 -1.867830 -1.840187 -1.733070 38 1 0 -2.248935 -1.798833 -0.836505 39 6 0 -0.840747 2.764995 -0.198023 40 8 0 0.035852 3.669055 0.251365 41 8 0 -2.026820 3.009560 -0.126429 42 6 0 1.465784 3.557406 0.117993 43 1 0 1.747021 3.153542 -0.858935 44 1 0 1.833569 4.581461 0.201688 45 1 0 1.878336 2.942311 0.918752 46 6 0 4.257209 0.140488 0.991340 47 6 0 6.000827 -1.144586 -0.004938 48 6 0 5.592120 -0.395208 -1.292665 49 6 0 4.070955 -0.407696 -1.486216 50 6 0 3.300884 0.094076 -0.213152 51 1 0 4.916325 1.003161 0.865630 52 1 0 6.053086 -0.911428 -2.146775 53 1 0 3.849495 0.261111 -2.322523 54 1 0 2.887755 1.084683 -0.382818 55 1 0 6.102250 -2.217817 -0.200085 56 8 0 5.034674 -1.060109 1.029801 57 8 0 7.235350 -0.585366 0.390965 58 1 0 7.492025 -0.988936 1.235274 59 8 0 5.983594 0.967944 -1.255870 60 1 0 6.849190 0.990696 -0.811070 61 8 0 3.645751 -1.720962 -1.859888 62 1 0 3.169488 -2.072973 -1.084000 63 6 0 3.489687 0.423418 2.289714 64 8 0 3.217595 -0.513130 3.209361 65 8 0 3.133530 1.565223 2.487828 66 6 0 3.348304 -1.932211 3.008395 67 1 0 4.383938 -2.247885 3.144386 68 1 0 2.718018 -2.378387 3.780154 69 1 0 2.993206 -2.223038 2.020568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1817109 0.0490282 0.0470489 Leave Link 202 at Wed Mar 26 11:59:40 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 5224.8137304508 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 Wed Mar 26 11:59:40 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 11:59:41 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 Wed Mar 26 11:59:42 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_Geom3-195725/Gau-10214.chk" B after Tr= 0.000057 -0.000073 0.000243 Rot= 1.000000 -0.000019 0.000005 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 Wed Mar 26 11:59:43 2014, MaxMem= 1048576000 cpu: 7.7 (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= 820000000 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= -2172.16319426936 DIIS: error= 3.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319426936 IErMin= 1 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.08D-04 OVMax= 3.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 E= -2172.16319836917 Delta-E= -0.000004099807 Rises=F Damp=F DIIS: error= 9.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16319836917 IErMin= 2 ErrMin= 9.83D-06 ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.103D+01 Coeff: -0.299D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.37D-04 DE=-4.10D-06 OVMax= 1.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.05D+00 E= -2172.16319826286 Delta-E= 0.000000106303 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16319836917 IErMin= 2 ErrMin= 9.83D-06 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.699D+00 0.350D+00 Coeff: -0.494D-01 0.699D+00 0.350D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=1.08D-04 DE= 1.06D-07 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.07D+00 3.62D-01 E= -2172.16319844660 Delta-E= -0.000000183738 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319844660 IErMin= 4 ErrMin= 3.44D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.216D+00 0.164D+00 0.638D+00 Coeff: -0.176D-01 0.216D+00 0.164D+00 0.638D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.03D-05 DE=-1.84D-07 OVMax= 1.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.80D-08 CP: 1.00D+00 1.08D+00 4.04D-01 7.39D-01 E= -2172.16319844954 Delta-E= -0.000000002939 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319844954 IErMin= 5 ErrMin= 6.61D-07 ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.612D-01 0.637D-01 0.373D+00 0.508D+00 Coeff: -0.561D-02 0.612D-01 0.637D-01 0.373D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=3.15D-06 DE=-2.94D-09 OVMax= 3.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.08D+00 4.11D-01 8.01D-01 6.61D-01 E= -2172.16319844999 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319844999 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03 0.111D-02 0.839D-02 0.909D-01 0.209D+00 0.691D+00 Coeff: -0.432D-03 0.111D-02 0.839D-02 0.909D-01 0.209D+00 0.691D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.20D-06 DE=-4.47D-10 OVMax= 1.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.19D-09 CP: 1.00D+00 1.08D+00 4.12D-01 8.10D-01 7.01D-01 CP: 8.09D-01 E= -2172.16319845004 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16319845004 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.610D-02-0.191D-02 0.154D-01 0.728D-01 0.422D+00 Coeff-Com: 0.497D+00 Coeff: 0.334D-03-0.610D-02-0.191D-02 0.154D-01 0.728D-01 0.422D+00 Coeff: 0.497D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=5.12D-07 DE=-5.00D-11 OVMax= 6.28D-07 SCF Done: E(RB3LYP) = -2172.16319845 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0087 KE= 2.153505016040D+03 PE=-1.553759682504D+04 EE= 5.987114880095D+03 Leave Link 502 at Wed Mar 26 12:01:13 2014, MaxMem= 1048576000 cpu: 718.2 (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 Wed Mar 26 12:01:13 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 Wed Mar 26 12:01:13 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 Wed Mar 26 12:01:52 2014, MaxMem= 1048576000 cpu: 309.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.71040087D+00-4.39653885D-01 3.04904467D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000322 0.000003471 -0.000002914 2 6 -0.000002993 0.000002542 -0.000001843 3 6 -0.000000926 -0.000000210 -0.000000988 4 6 -0.000000933 0.000003407 -0.000000428 5 6 0.000000912 -0.000000430 0.000001475 6 1 -0.000000319 0.000001032 -0.000000797 7 1 -0.000000807 -0.000000759 0.000000430 8 1 -0.000000594 0.000001269 0.000000372 9 1 -0.000001078 -0.000003160 -0.000000263 10 8 0.000002606 -0.000005450 -0.000008659 11 8 -0.000000006 -0.000010367 -0.000004816 12 8 0.000003271 0.000000597 0.000001993 13 1 -0.000002594 -0.000000011 0.000001310 14 8 0.000000547 -0.000002092 -0.000001930 15 1 -0.000000267 -0.000000360 -0.000000647 16 6 0.000012566 -0.000017563 0.000001875 17 8 -0.000003354 0.000003315 0.000001154 18 8 -0.000005485 0.000004925 -0.000000578 19 6 -0.000001200 -0.000002831 0.000005841 20 1 0.000002926 0.000001479 0.000000357 21 1 0.000000675 -0.000003024 0.000000557 22 1 0.000001238 -0.000002508 0.000000407 23 6 0.000004240 0.000000851 -0.000014669 24 6 0.000006136 0.000004895 -0.000009076 25 6 0.000005329 0.000006441 -0.000017718 26 6 -0.000000200 0.000004972 0.000000764 27 6 0.000000000 -0.000002196 0.000000225 28 1 0.000002459 -0.000002791 -0.000003384 29 1 -0.000000385 -0.000004608 0.000002067 30 1 0.000001356 -0.000000558 0.000000281 31 1 -0.000000595 -0.000002152 -0.000002494 32 1 0.000000143 0.000003379 0.000001339 33 8 -0.000012428 0.000008113 0.000001479 34 8 -0.000003014 0.000000322 0.000019764 35 8 -0.000062269 0.000020972 0.000004374 36 1 0.000004170 -0.000016758 -0.000005807 37 8 -0.000006620 0.000000681 0.000006424 38 1 0.000002244 -0.000000899 0.000003411 39 6 -0.000000434 -0.000020986 0.000040809 40 8 -0.000004572 0.000005876 -0.000014649 41 8 0.000004122 0.000015081 -0.000016112 42 6 -0.000001931 0.000000416 -0.000000674 43 1 -0.000001036 -0.000000063 -0.000002925 44 1 -0.000000538 -0.000000155 -0.000001973 45 1 -0.000000685 0.000003382 -0.000001928 46 6 -0.000011078 -0.000001116 -0.000001711 47 6 -0.000002967 0.000006247 -0.000000495 48 6 -0.000000365 0.000000106 -0.000000048 49 6 0.000019733 0.000011120 0.000006341 50 6 0.000005959 0.000006246 -0.000006424 51 1 -0.000004429 -0.000000883 -0.000000454 52 1 0.000000793 0.000002051 -0.000000429 53 1 0.000000987 -0.000005933 -0.000001485 54 1 0.000000954 -0.000003894 0.000002662 55 1 0.000000709 0.000001141 0.000004496 56 8 0.000004985 -0.000001679 -0.000000479 57 8 0.000006083 -0.000006662 0.000005209 58 1 0.000001150 0.000003403 0.000003818 59 8 -0.000003510 0.000000740 -0.000009113 60 1 -0.000000922 -0.000000874 -0.000000144 61 8 0.000036432 -0.000013754 -0.000005032 62 1 0.000000205 -0.000003944 0.000009711 63 6 0.000014558 0.000001508 0.000011794 64 8 -0.000002931 0.000003284 -0.000002330 65 8 -0.000006491 -0.000000518 -0.000004624 66 6 -0.000000696 -0.000000714 0.000001687 67 1 -0.000000131 0.000002519 0.000001772 68 1 0.000000230 0.000002655 0.000001280 69 1 0.000000741 0.000001468 0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062269 RMS 0.000008071 Leave Link 716 at Wed Mar 26 12:01:52 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 0.000107566 RMS 0.000014299 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 = .14299D-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= -2.18D-07 DEPred=-3.06D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 3.07D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00227 0.00295 0.00312 0.00351 0.00501 Eigenvalues --- 0.00559 0.00624 0.00727 0.00853 0.00903 Eigenvalues --- 0.00932 0.01049 0.01137 0.01163 0.01173 Eigenvalues --- 0.01213 0.01220 0.01249 0.01277 0.01333 Eigenvalues --- 0.01396 0.01421 0.01447 0.01467 0.01512 Eigenvalues --- 0.01539 0.01731 0.01808 0.01909 0.02332 Eigenvalues --- 0.02400 0.02477 0.02535 0.02873 0.03147 Eigenvalues --- 0.03239 0.03638 0.04307 0.04352 0.04469 Eigenvalues --- 0.04570 0.04583 0.04638 0.04759 0.04820 Eigenvalues --- 0.04925 0.05076 0.05152 0.05203 0.05221 Eigenvalues --- 0.05614 0.05648 0.05720 0.05993 0.06022 Eigenvalues --- 0.06099 0.06277 0.06503 0.06574 0.06587 Eigenvalues --- 0.06697 0.06815 0.07003 0.07077 0.07151 Eigenvalues --- 0.07439 0.07603 0.07926 0.08087 0.08698 Eigenvalues --- 0.09118 0.09252 0.09964 0.09992 0.10036 Eigenvalues --- 0.10389 0.10713 0.10718 0.10725 0.11100 Eigenvalues --- 0.11527 0.11668 0.12857 0.13627 0.14597 Eigenvalues --- 0.15482 0.15714 0.15907 0.15985 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 0.16007 0.16541 0.16851 Eigenvalues --- 0.16903 0.17403 0.17657 0.19101 0.19324 Eigenvalues --- 0.19390 0.19532 0.19604 0.20047 0.20377 Eigenvalues --- 0.20528 0.22306 0.23682 0.24276 0.24984 Eigenvalues --- 0.24985 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25538 Eigenvalues --- 0.26464 0.26525 0.27563 0.27865 0.27994 Eigenvalues --- 0.28106 0.28288 0.28622 0.28927 0.28971 Eigenvalues --- 0.31256 0.31528 0.33331 0.33397 0.33758 Eigenvalues --- 0.33904 0.33909 0.34178 0.34185 0.34228 Eigenvalues --- 0.34264 0.34356 0.34377 0.34389 0.34402 Eigenvalues --- 0.34457 0.34579 0.34597 0.34610 0.34662 Eigenvalues --- 0.34671 0.34695 0.34895 0.35165 0.35482 Eigenvalues --- 0.36728 0.37014 0.37312 0.38323 0.39327 Eigenvalues --- 0.39500 0.39589 0.39705 0.40148 0.40596 Eigenvalues --- 0.40771 0.40944 0.41039 0.41768 0.42616 Eigenvalues --- 0.42813 0.43681 0.43738 0.45082 0.47525 Eigenvalues --- 0.49655 0.51632 0.51945 0.52353 0.52669 Eigenvalues --- 0.53296 0.53441 0.53511 0.54429 0.55666 Eigenvalues --- 0.57150 0.57849 0.62393 0.98504 0.98803 Eigenvalues --- 0.99170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.06042122D-07. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -2.80D-07 SmlDif= 1.00D-05 RMS Error= 0.2116710690D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.25560 0.10197 0.64242 Iteration 1 RMS(Cart)= 0.00070544 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.12D-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 2.53882 0.00000 0.00000 0.00000 0.00000 2.53881 R2 2.57811 0.00000 0.00000 0.00001 0.00000 2.57811 R3 2.85489 -0.00001 -0.00001 0.00001 0.00000 2.85490 R4 2.87816 0.00000 0.00001 -0.00002 -0.00001 2.87815 R5 2.06827 0.00000 -0.00001 0.00001 0.00001 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74170 R7 2.62431 0.00000 0.00000 -0.00001 -0.00001 2.62431 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67893 0.00000 -0.00001 0.00001 0.00001 2.67893 R11 2.83658 0.00000 0.00000 0.00001 0.00000 2.83658 R12 2.08467 0.00000 0.00000 0.00001 0.00000 2.08467 R13 2.70712 0.00000 0.00001 -0.00001 -0.00001 2.70711 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71315 0.00000 0.00001 -0.00003 -0.00002 2.71314 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83179 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54317 -0.00001 -0.00002 0.00003 0.00001 2.54318 R19 2.28965 0.00000 0.00000 -0.00001 0.00000 2.28964 R20 2.72121 0.00000 0.00000 0.00000 0.00000 2.72121 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00001 0.00000 2.06361 R23 2.06677 0.00000 0.00000 0.00000 0.00000 2.06678 R24 2.89822 0.00001 0.00001 -0.00001 0.00000 2.89822 R25 2.08343 0.00000 0.00000 0.00001 0.00001 2.08343 R26 2.70395 0.00000 0.00001 -0.00001 -0.00001 2.70395 R27 2.91360 0.00001 0.00001 -0.00001 0.00000 2.91359 R28 2.90605 0.00004 -0.00001 0.00003 0.00003 2.90608 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R30 2.67662 0.00001 -0.00002 0.00005 0.00003 2.67665 R31 2.70802 0.00006 0.00006 -0.00009 -0.00003 2.70799 R32 2.93809 -0.00001 -0.00003 0.00006 0.00003 2.93812 R33 2.07450 0.00000 -0.00001 0.00002 0.00001 2.07451 R34 2.68629 -0.00003 0.00003 -0.00007 -0.00004 2.68624 R35 2.91902 -0.00003 0.00004 -0.00009 -0.00005 2.91897 R36 2.06942 0.00000 0.00000 -0.00001 0.00000 2.06942 R37 2.66705 0.00000 -0.00001 0.00002 0.00001 2.66706 R38 2.06327 0.00000 0.00000 0.00001 0.00000 2.06327 R39 2.71629 0.00003 -0.00001 0.00004 0.00003 2.71632 R40 1.84944 0.00001 0.00001 -0.00001 0.00000 1.84943 R41 1.84263 0.00000 0.00000 -0.00001 0.00000 1.84263 R42 2.52666 0.00000 0.00000 0.00000 0.00000 2.52665 R43 2.29250 0.00000 0.00000 0.00000 0.00000 2.29250 R44 2.72210 0.00000 0.00000 -0.00001 0.00000 2.72209 R45 2.06715 0.00000 0.00000 0.00001 0.00001 2.06715 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 R48 2.90767 0.00001 0.00001 0.00000 0.00001 2.90767 R49 2.06529 0.00000 -0.00001 0.00001 0.00001 2.06530 R50 2.70393 0.00000 0.00000 0.00000 0.00000 2.70394 R51 2.89992 0.00000 -0.00002 0.00004 0.00002 2.89994 R52 2.91952 0.00001 0.00002 -0.00003 -0.00002 2.91950 R53 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R54 2.68000 0.00000 -0.00001 0.00001 0.00000 2.68000 R55 2.66814 0.00001 0.00000 0.00001 0.00001 2.66815 R56 2.89786 0.00000 -0.00002 0.00003 0.00001 2.89787 R57 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R58 2.68101 0.00000 0.00001 -0.00002 -0.00001 2.68100 R59 2.96722 0.00003 0.00008 -0.00013 -0.00005 2.96716 R60 2.06643 0.00000 0.00000 -0.00001 -0.00001 2.06642 R61 2.70244 0.00000 0.00001 -0.00002 -0.00001 2.70243 R62 2.05343 0.00000 -0.00001 0.00002 0.00001 2.05344 R63 1.83372 0.00000 0.00000 0.00000 0.00000 1.83372 R64 1.83957 0.00000 0.00000 0.00001 0.00001 1.83958 R65 1.84453 0.00001 0.00002 -0.00003 -0.00002 1.84452 R66 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R67 2.29103 0.00000 0.00000 -0.00001 0.00000 2.29102 R68 2.71967 0.00000 0.00000 0.00001 0.00001 2.71968 R69 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06203 R70 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R71 2.05839 0.00000 0.00000 0.00001 0.00000 2.05840 A1 2.16062 0.00000 0.00002 -0.00004 -0.00002 2.16060 A2 2.08962 0.00001 0.00002 -0.00004 -0.00002 2.08960 A3 2.03189 -0.00001 -0.00004 0.00008 0.00004 2.03193 A4 1.91352 0.00000 0.00001 -0.00002 -0.00001 1.91351 A5 1.93337 0.00000 0.00001 -0.00001 -0.00001 1.93336 A6 1.90932 0.00000 -0.00001 0.00001 0.00001 1.90933 A7 1.88885 0.00000 0.00000 0.00001 0.00000 1.88885 A8 1.95387 0.00000 0.00001 -0.00002 -0.00001 1.95386 A9 1.86460 -0.00001 -0.00002 0.00004 0.00001 1.86461 A10 1.89244 0.00000 -0.00001 0.00001 0.00001 1.89244 A11 1.87631 0.00000 0.00000 0.00001 0.00001 1.87631 A12 1.87844 0.00000 0.00002 -0.00003 -0.00002 1.87842 A13 1.90070 0.00000 -0.00001 0.00002 0.00001 1.90071 A14 1.95218 0.00000 0.00000 0.00000 0.00000 1.95218 A15 1.96099 0.00000 0.00000 -0.00001 0.00000 1.96099 A16 1.92869 0.00000 -0.00001 0.00002 0.00001 1.92870 A17 1.88459 0.00000 0.00002 -0.00004 -0.00002 1.88457 A18 1.85950 0.00000 -0.00002 0.00005 0.00002 1.85952 A19 1.90086 0.00000 0.00000 -0.00001 -0.00001 1.90085 A20 1.97724 0.00000 0.00001 -0.00002 -0.00001 1.97723 A21 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A22 2.13065 0.00000 -0.00002 0.00005 0.00002 2.13067 A23 2.05465 0.00000 0.00000 -0.00001 0.00000 2.05464 A24 2.09641 0.00000 0.00002 -0.00004 -0.00002 2.09638 A25 2.02650 0.00000 0.00002 -0.00004 -0.00002 2.02648 A26 2.07235 0.00000 0.00001 -0.00001 0.00000 2.07235 A27 1.88111 0.00000 0.00001 -0.00001 -0.00001 1.88111 A28 1.88620 0.00000 0.00000 0.00001 0.00000 1.88621 A29 2.11316 -0.00002 -0.00003 0.00005 0.00002 2.11318 A30 2.09187 0.00001 0.00002 -0.00002 -0.00001 2.09186 A31 2.07805 0.00001 0.00002 -0.00003 -0.00001 2.07804 A32 2.18281 -0.00002 -0.00004 0.00006 0.00002 2.18283 A33 1.93714 0.00000 0.00001 -0.00001 0.00000 1.93713 A34 1.82487 0.00000 -0.00001 0.00002 0.00001 1.82488 A35 1.94477 0.00000 0.00000 0.00001 0.00000 1.94477 A36 1.92488 0.00000 0.00001 -0.00002 -0.00001 1.92487 A37 1.92374 0.00000 -0.00001 0.00002 0.00001 1.92375 A38 1.90611 0.00000 0.00001 -0.00001 -0.00001 1.90610 A39 1.88595 0.00000 0.00002 -0.00004 -0.00002 1.88593 A40 1.93293 -0.00001 -0.00004 0.00006 0.00002 1.93295 A41 1.93041 0.00000 0.00001 -0.00002 -0.00001 1.93040 A42 1.91242 0.00001 0.00001 -0.00002 -0.00001 1.91242 A43 1.89181 0.00000 0.00002 -0.00005 -0.00002 1.89179 A44 1.90968 0.00000 -0.00002 0.00006 0.00004 1.90972 A45 1.90800 -0.00002 -0.00001 -0.00003 -0.00005 1.90795 A46 1.97125 -0.00002 0.00000 -0.00001 -0.00002 1.97123 A47 1.96974 0.00011 0.00004 0.00007 0.00011 1.96985 A48 1.90388 0.00000 -0.00005 0.00004 0.00000 1.90388 A49 1.80687 -0.00005 -0.00007 0.00006 -0.00001 1.80687 A50 1.89622 -0.00003 0.00008 -0.00012 -0.00003 1.89618 A51 1.94217 0.00000 -0.00003 0.00000 -0.00002 1.94215 A52 1.88444 -0.00001 0.00003 -0.00005 -0.00002 1.88442 A53 1.94464 0.00003 -0.00002 0.00010 0.00008 1.94472 A54 1.86822 0.00000 0.00003 -0.00006 -0.00003 1.86819 A55 1.88119 -0.00004 -0.00001 -0.00003 -0.00004 1.88115 A56 1.94221 0.00001 0.00000 0.00003 0.00003 1.94225 A57 1.94250 0.00001 -0.00003 0.00003 0.00001 1.94251 A58 1.83141 0.00000 0.00003 -0.00006 -0.00003 1.83138 A59 1.96677 0.00000 -0.00003 0.00006 0.00003 1.96681 A60 1.89464 0.00000 0.00002 -0.00003 -0.00001 1.89463 A61 1.94809 -0.00001 -0.00002 0.00004 0.00002 1.94811 A62 1.87397 0.00000 0.00003 -0.00006 -0.00002 1.87395 A63 1.88674 0.00001 0.00001 0.00000 0.00001 1.88675 A64 1.88304 -0.00002 -0.00007 0.00010 0.00003 1.88307 A65 1.92725 0.00000 0.00001 -0.00001 0.00000 1.92725 A66 1.90097 0.00001 0.00000 0.00000 0.00000 1.90097 A67 1.92448 0.00000 0.00003 -0.00005 -0.00002 1.92446 A68 1.94000 0.00000 0.00002 -0.00004 -0.00002 1.93998 A69 2.03913 0.00002 -0.00003 0.00003 0.00000 2.03913 A70 2.10934 0.00010 0.00004 0.00000 0.00004 2.10938 A71 1.86098 -0.00001 -0.00004 0.00007 0.00003 1.86101 A72 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1.98125 A91 1.84721 0.00001 0.00004 -0.00007 -0.00002 1.84719 A92 1.82491 0.00000 -0.00004 0.00006 0.00003 1.82494 A93 1.93586 0.00000 -0.00001 0.00003 0.00001 1.93587 A94 1.94710 0.00000 0.00001 -0.00001 0.00000 1.94710 A95 1.94300 0.00000 -0.00001 -0.00001 -0.00002 1.94298 A96 1.88483 0.00000 0.00001 -0.00002 -0.00001 1.88481 A97 1.95135 0.00001 0.00004 -0.00005 -0.00001 1.95134 A98 1.89027 0.00000 -0.00001 0.00003 0.00002 1.89029 A99 1.85961 0.00000 0.00001 -0.00002 -0.00001 1.85960 A100 1.93439 0.00000 -0.00003 0.00007 0.00004 1.93443 A101 1.96228 0.00001 0.00001 -0.00003 -0.00002 1.96226 A102 1.86758 0.00000 0.00001 -0.00002 -0.00001 1.86757 A103 1.91283 -0.00003 -0.00003 0.00001 -0.00001 1.91282 A104 1.90213 0.00000 0.00001 0.00000 0.00000 1.90213 A105 1.93852 0.00002 0.00003 -0.00003 0.00000 1.93852 A106 1.87717 0.00001 -0.00003 0.00008 0.00005 1.87722 A107 1.86438 -0.00002 -0.00001 0.00000 -0.00001 1.86436 A108 1.93004 0.00004 0.00005 -0.00001 0.00003 1.93007 A109 1.91321 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0.00001 -0.00007 -0.00011 -0.00018 -2.29075 D166 -0.23706 0.00000 -0.00007 -0.00011 -0.00017 -0.23723 D167 1.87039 -0.00001 -0.00010 -0.00008 -0.00018 1.87020 D168 1.92506 0.00000 -0.00009 -0.00007 -0.00015 1.92490 D169 -2.30462 -0.00001 -0.00009 -0.00006 -0.00015 -2.30477 D170 -0.19717 -0.00001 -0.00013 -0.00003 -0.00016 -0.19733 D171 -0.13995 -0.00001 -0.00007 -0.00014 -0.00021 -0.14016 D172 1.91356 -0.00002 -0.00007 -0.00013 -0.00021 1.91335 D173 -2.26218 -0.00003 -0.00011 -0.00010 -0.00021 -2.26239 D174 1.90370 0.00000 0.00010 -0.00022 -0.00012 1.90358 D175 -0.27506 0.00000 0.00008 -0.00017 -0.00009 -0.27515 D176 -2.35508 -0.00001 0.00008 -0.00019 -0.00012 -2.35520 D177 -0.23364 0.00000 0.00007 -0.00009 -0.00002 -0.23367 D178 2.92694 0.00000 -0.00004 0.00003 -0.00001 2.92693 D179 1.42858 0.00000 0.00003 -0.00005 -0.00002 1.42855 D180 -2.78780 0.00000 0.00002 -0.00004 -0.00002 -2.78782 D181 -0.71490 0.00000 0.00003 -0.00006 -0.00003 -0.71493 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003121 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.362837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 12:01:52 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 -5.294095 -0.942907 0.510051 2 6 0 -3.210873 0.216870 0.663099 3 6 0 -3.282782 0.046728 2.174906 4 6 0 -4.741485 0.258733 2.619743 5 6 0 -5.681104 -0.477003 1.709261 6 1 0 -2.656440 0.827962 2.625324 7 1 0 -4.847326 -0.141873 3.642131 8 1 0 -6.692209 -0.696703 2.033387 9 1 0 -3.569226 1.213682 0.387704 10 8 0 -4.043505 -0.765329 -0.005452 11 8 0 -1.907917 -0.002706 0.235728 12 8 0 -2.821694 -1.258070 2.482439 13 1 0 -2.749789 -1.326991 3.446651 14 8 0 -4.961223 1.674221 2.636387 15 1 0 -5.903271 1.834344 2.471477 16 6 0 -6.251044 -1.769083 -0.317014 17 8 0 -6.072176 -1.919808 -1.642325 18 8 0 -7.188167 -2.321099 0.216952 19 6 0 -5.242274 -1.079336 -2.466019 20 1 0 -4.201756 -1.405785 -2.433953 21 1 0 -5.645592 -1.198481 -3.473808 22 1 0 -5.318363 -0.029293 -2.169743 23 6 0 -0.349636 1.463121 -0.861977 24 6 0 0.880739 -0.518532 -0.196724 25 6 0 0.466985 -1.048958 -1.579614 26 6 0 -1.021379 -0.721241 -1.887407 27 6 0 -1.513964 0.483970 -1.056274 28 1 0 0.057217 1.711811 -1.856031 29 1 0 0.558998 -2.142772 -1.564222 30 1 0 -1.035898 -0.443366 -2.946556 31 1 0 -2.351341 0.984669 -1.546384 32 1 0 0.310859 -1.043093 0.577977 33 8 0 0.677323 0.876207 -0.056828 34 8 0 2.243703 -0.817679 0.129395 35 8 0 1.259646 -0.478987 -2.612803 36 1 0 2.081506 -1.008296 -2.659584 37 8 0 -1.868180 -1.839802 -1.733630 38 1 0 -2.249133 -1.798734 -0.836989 39 6 0 -0.840620 2.764988 -0.197710 40 8 0 0.036053 3.669352 0.250919 41 8 0 -2.026697 3.009362 -0.125551 42 6 0 1.465927 3.558091 0.116626 43 1 0 1.746642 3.154270 -0.860472 44 1 0 1.833477 4.582254 0.200037 45 1 0 1.879185 2.943153 0.917136 46 6 0 4.256844 0.140458 0.991320 47 6 0 6.001013 -1.144494 -0.004129 48 6 0 5.592624 -0.395416 -1.292121 49 6 0 4.071519 -0.408227 -1.486177 50 6 0 3.300974 0.093772 -0.213526 51 1 0 4.915897 1.003207 0.865777 52 1 0 6.053987 -0.911710 -2.145973 53 1 0 3.850234 0.260313 -2.322739 54 1 0 2.887875 1.084338 -0.383524 55 1 0 6.102737 -2.217734 -0.199071 56 8 0 5.034467 -1.060023 1.030246 57 8 0 7.235275 -0.584928 0.392114 58 1 0 7.491657 -0.988199 1.236654 59 8 0 5.983811 0.967814 -1.255394 60 1 0 6.849214 0.990820 -0.810224 61 8 0 3.646686 -1.721685 -1.859578 62 1 0 3.170327 -2.073582 -1.083707 63 6 0 3.488778 0.423425 2.289377 64 8 0 3.216443 -0.513089 3.208984 65 8 0 3.132423 1.565204 2.487273 66 6 0 3.347369 -1.932176 3.008176 67 1 0 4.382986 -2.247729 3.144553 68 1 0 2.716855 -2.378353 3.779748 69 1 0 2.992637 -2.223108 2.020247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1817051 0.0490294 0.0470510 Leave Link 202 at Wed Mar 26 12:01:52 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 5224.8030966941 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 Wed Mar 26 12:01:52 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 12:01:54 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 Wed Mar 26 12:01:54 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_Geom3-195725/Gau-10214.chk" B after Tr= -0.000017 -0.000038 0.000054 Rot= 1.000000 -0.000007 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 12:01:55 2014, MaxMem= 1048576000 cpu: 7.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= -2172.16319683053 DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319683053 IErMin= 1 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-07 BMatP= 8.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.52D-04 OVMax= 2.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 E= -2172.16319845936 Delta-E= -0.000001628828 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16319845936 IErMin= 2 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 8.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.106D+01 Coeff: -0.559D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.28D-05 DE=-1.63D-06 OVMax= 2.92D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.07D+00 E= -2172.16319846563 Delta-E= -0.000000006276 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16319846563 IErMin= 2 ErrMin= 3.07D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.608D+00 0.437D+00 Coeff: -0.454D-01 0.608D+00 0.437D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=1.99D-05 DE=-6.28D-09 OVMax= 2.10D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.08D+00 5.04D-01 E= -2172.16319848221 Delta-E= -0.000000016574 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319848221 IErMin= 4 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.203D+00 0.242D+00 0.572D+00 Coeff: -0.171D-01 0.203D+00 0.242D+00 0.572D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=8.46D-06 DE=-1.66D-08 OVMax= 9.37D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 1.09D+00 5.45D-01 6.91D-01 E= -2172.16319848322 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319848322 IErMin= 5 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.662D-01 0.111D+00 0.380D+00 0.448D+00 Coeff: -0.615D-02 0.662D-01 0.111D+00 0.380D+00 0.448D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=3.80D-06 DE=-1.01D-09 OVMax= 3.66D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 5.57D-01 7.69D-01 5.95D-01 E= -2172.16319848352 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319848352 IErMin= 6 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03 0.836D-03 0.186D-01 0.104D+00 0.221D+00 0.656D+00 Coeff: -0.436D-03 0.836D-03 0.186D-01 0.104D+00 0.221D+00 0.656D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.45D-09 MaxDP=6.21D-07 DE=-2.98D-10 OVMax= 7.50D-07 SCF Done: E(RB3LYP) = -2172.16319848 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0087 KE= 2.153504705013D+03 PE=-1.553757625609D+04 EE= 5.987105255895D+03 Leave Link 502 at Wed Mar 26 12:03:13 2014, MaxMem= 1048576000 cpu: 624.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 12:03:14 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 Wed Mar 26 12:03:14 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 Wed Mar 26 12:03:52 2014, MaxMem= 1048576000 cpu: 309.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.71006513D+00-4.39145718D-01 3.04842065D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002361 0.000002054 -0.000000673 2 6 -0.000004944 0.000008205 -0.000002719 3 6 0.000002111 -0.000002353 -0.000000753 4 6 -0.000001961 0.000002176 -0.000001371 5 6 -0.000000304 -0.000000182 0.000004337 6 1 -0.000001205 0.000001453 -0.000000557 7 1 -0.000001687 -0.000000914 0.000000280 8 1 -0.000000565 0.000000581 0.000000310 9 1 -0.000000347 -0.000005365 -0.000000037 10 8 0.000000793 -0.000006788 -0.000014123 11 8 -0.000002203 -0.000016487 -0.000003947 12 8 0.000001298 0.000001440 0.000002786 13 1 -0.000001624 -0.000000086 0.000001737 14 8 0.000002264 -0.000001424 -0.000002588 15 1 0.000000170 -0.000000728 -0.000000945 16 6 0.000012679 -0.000010994 -0.000006504 17 8 -0.000004094 0.000001548 0.000005674 18 8 -0.000005945 0.000001441 0.000000956 19 6 -0.000001146 -0.000001841 0.000007395 20 1 0.000004453 0.000004003 0.000001285 21 1 -0.000000239 -0.000003836 0.000001734 22 1 0.000001835 -0.000003289 0.000000756 23 6 0.000003640 -0.000007397 -0.000009560 24 6 0.000007482 0.000013290 -0.000009774 25 6 -0.000008301 -0.000016583 0.000010322 26 6 0.000003410 0.000001407 -0.000004059 27 6 -0.000005683 0.000006712 0.000000580 28 1 0.000002783 -0.000001610 -0.000002514 29 1 0.000004645 0.000000643 -0.000000852 30 1 -0.000000240 -0.000000670 -0.000001421 31 1 -0.000000891 -0.000003438 -0.000001603 32 1 -0.000000237 0.000002941 -0.000000246 33 8 -0.000008628 0.000019936 0.000002750 34 8 -0.000000008 -0.000003834 0.000010577 35 8 0.000012549 -0.000001979 -0.000000557 36 1 -0.000003994 -0.000006269 0.000007653 37 8 0.000002268 0.000002684 0.000007836 38 1 0.000000844 -0.000000058 0.000004809 39 6 0.000001682 -0.000007019 -0.000001384 40 8 -0.000001994 0.000007559 -0.000000601 41 8 0.000003012 0.000012956 0.000002245 42 6 -0.000004501 -0.000011048 -0.000003867 43 1 -0.000001625 -0.000003360 -0.000004210 44 1 -0.000000511 -0.000001110 -0.000002669 45 1 -0.000003336 -0.000003269 0.000005345 46 6 -0.000012374 0.000005929 0.000006035 47 6 -0.000004109 0.000009408 -0.000001257 48 6 -0.000007539 0.000004281 0.000002181 49 6 0.000010422 -0.000014311 0.000000322 50 6 -0.000002219 0.000018324 0.000008788 51 1 -0.000005758 -0.000002985 -0.000001146 52 1 -0.000000299 0.000005570 -0.000002237 53 1 -0.000001835 -0.000004849 -0.000007427 54 1 0.000001909 -0.000003159 0.000001708 55 1 -0.000000074 0.000001838 0.000008317 56 8 0.000007100 -0.000004254 -0.000003163 57 8 0.000006154 -0.000010816 0.000009308 58 1 0.000003110 0.000002711 0.000004810 59 8 0.000002144 0.000004898 -0.000012911 60 1 -0.000002473 -0.000001438 -0.000002183 61 8 0.000002244 0.000011316 -0.000022197 62 1 -0.000009952 -0.000002319 -0.000000963 63 6 0.000019912 0.000000053 0.000004484 64 8 -0.000004959 0.000001228 0.000002175 65 8 -0.000005700 0.000001460 -0.000004018 66 6 -0.000002749 0.000003357 0.000001055 67 1 0.000000714 0.000001435 0.000001674 68 1 0.000000479 0.000002414 0.000001311 69 1 0.000001787 0.000000812 0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022197 RMS 0.000005888 Leave Link 716 at Wed Mar 26 12:03:52 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 0.000054680 RMS 0.000008590 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 = .85902D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.35D-08 DEPred=-8.36D-08 R= 4.00D-01 Trust test= 4.00D-01 RLast= 2.24D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Eigenvalues --- 0.00190 0.00305 0.00347 0.00468 0.00503 Eigenvalues --- 0.00533 0.00629 0.00709 0.00866 0.00886 Eigenvalues --- 0.00949 0.01051 0.01133 0.01164 0.01173 Eigenvalues --- 0.01213 0.01238 0.01266 0.01291 0.01333 Eigenvalues --- 0.01416 0.01421 0.01449 0.01472 0.01509 Eigenvalues --- 0.01539 0.01734 0.01818 0.01913 0.02333 Eigenvalues --- 0.02410 0.02478 0.02781 0.02892 0.03138 Eigenvalues --- 0.03460 0.03645 0.04307 0.04376 0.04471 Eigenvalues --- 0.04568 0.04584 0.04703 0.04756 0.04820 Eigenvalues --- 0.04939 0.05136 0.05183 0.05203 0.05222 Eigenvalues --- 0.05631 0.05718 0.05719 0.05978 0.06035 Eigenvalues --- 0.06095 0.06424 0.06503 0.06587 0.06666 Eigenvalues --- 0.06742 0.07001 0.07075 0.07147 0.07338 Eigenvalues --- 0.07443 0.07718 0.07953 0.08084 0.08727 Eigenvalues --- 0.09240 0.09298 0.09970 0.10012 0.10035 Eigenvalues --- 0.10368 0.10715 0.10723 0.10725 0.11181 Eigenvalues --- 0.11515 0.11793 0.12917 0.13759 0.14626 Eigenvalues --- 0.15610 0.15775 0.15914 0.15987 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 0.16007 0.16060 0.16639 0.16868 Eigenvalues --- 0.17183 0.17606 0.18249 0.19107 0.19348 Eigenvalues --- 0.19421 0.19539 0.19971 0.20131 0.20383 Eigenvalues --- 0.20497 0.23347 0.23814 0.24620 0.24985 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25506 0.26444 Eigenvalues --- 0.26464 0.27431 0.27703 0.27889 0.27992 Eigenvalues --- 0.28285 0.28604 0.28918 0.28952 0.31151 Eigenvalues --- 0.31516 0.33185 0.33357 0.33693 0.33760 Eigenvalues --- 0.33898 0.33910 0.34184 0.34201 0.34234 Eigenvalues --- 0.34257 0.34352 0.34385 0.34399 0.34432 Eigenvalues --- 0.34578 0.34593 0.34610 0.34660 0.34670 Eigenvalues --- 0.34687 0.34870 0.35049 0.35241 0.35485 Eigenvalues --- 0.36898 0.37154 0.37940 0.38477 0.39499 Eigenvalues --- 0.39588 0.39686 0.39995 0.40237 0.40651 Eigenvalues --- 0.40912 0.40964 0.41417 0.41786 0.42669 Eigenvalues --- 0.42813 0.43681 0.43900 0.47013 0.47633 Eigenvalues --- 0.49656 0.51806 0.52028 0.52376 0.52681 Eigenvalues --- 0.53330 0.53443 0.53515 0.54457 0.56189 Eigenvalues --- 0.57216 0.58326 0.62636 0.98502 0.98786 Eigenvalues --- 0.99180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.64289228D-08. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -2.80D-07 SmlDif= 1.00D-05 RMS Error= 0.1632123353D-04 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.35187 0.18616 0.05461 0.40736 Iteration 1 RMS(Cart)= 0.00036687 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.37D-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 2.53881 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57811 0.00000 -0.00001 0.00001 0.00000 2.57811 R3 2.85490 -0.00001 -0.00001 0.00000 -0.00001 2.85489 R4 2.87815 0.00000 0.00001 -0.00001 0.00000 2.87815 R5 2.06827 0.00000 -0.00001 0.00001 0.00000 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74170 R7 2.62431 0.00000 0.00001 -0.00001 0.00000 2.62430 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67893 0.00000 -0.00001 0.00001 0.00000 2.67894 R11 2.83658 0.00000 0.00000 0.00000 0.00000 2.83658 R12 2.08467 0.00000 0.00000 0.00001 0.00000 2.08467 R13 2.70711 0.00000 0.00001 -0.00001 -0.00001 2.70710 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71314 0.00000 0.00002 -0.00003 -0.00001 2.71313 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83179 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54318 -0.00002 -0.00002 0.00002 0.00000 2.54318 R19 2.28964 0.00000 0.00000 -0.00001 0.00000 2.28964 R20 2.72121 0.00000 0.00000 -0.00001 0.00000 2.72121 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R23 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R24 2.89822 0.00001 0.00001 -0.00001 0.00000 2.89822 R25 2.08343 0.00000 -0.00001 0.00001 0.00000 2.08344 R26 2.70395 -0.00001 0.00001 -0.00002 -0.00001 2.70393 R27 2.91359 0.00000 0.00001 -0.00001 0.00000 2.91359 R28 2.90608 -0.00001 -0.00002 0.00004 0.00001 2.90610 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R30 2.67665 0.00000 -0.00003 0.00005 0.00001 2.67666 R31 2.70799 -0.00001 0.00005 -0.00007 -0.00001 2.70798 R32 2.93812 0.00000 -0.00004 0.00006 0.00002 2.93814 R33 2.07451 0.00000 -0.00001 0.00001 0.00000 2.07452 R34 2.68624 0.00000 0.00004 -0.00007 -0.00002 2.68622 R35 2.91897 -0.00001 0.00006 -0.00009 -0.00003 2.91894 R36 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R37 2.66706 0.00000 -0.00001 0.00002 0.00000 2.66706 R38 2.06327 0.00000 -0.00001 0.00001 0.00000 2.06327 R39 2.71632 0.00000 -0.00003 0.00004 0.00002 2.71634 R40 1.84943 0.00000 0.00001 -0.00001 0.00000 1.84943 R41 1.84263 0.00000 0.00000 0.00000 0.00000 1.84263 R42 2.52665 -0.00001 0.00000 -0.00001 -0.00001 2.52665 R43 2.29250 0.00000 0.00000 0.00000 0.00000 2.29250 R44 2.72209 -0.00001 0.00001 -0.00001 -0.00001 2.72209 R45 2.06715 0.00000 -0.00001 0.00001 0.00000 2.06716 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06123 0.00001 0.00001 0.00000 0.00000 2.06123 R48 2.90767 0.00000 0.00000 0.00000 0.00000 2.90768 R49 2.06530 -0.00001 -0.00001 0.00000 0.00000 2.06529 R50 2.70394 0.00000 0.00000 0.00000 0.00000 2.70394 R51 2.89994 0.00000 -0.00002 0.00003 0.00001 2.89995 R52 2.91950 0.00002 0.00002 -0.00001 0.00001 2.91952 R53 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R54 2.68000 0.00000 -0.00001 0.00001 0.00000 2.68000 R55 2.66815 0.00001 -0.00001 0.00002 0.00001 2.66815 R56 2.89787 0.00000 -0.00002 0.00003 0.00001 2.89788 R57 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R58 2.68100 0.00000 0.00001 -0.00002 0.00000 2.68099 R59 2.96716 0.00002 0.00008 -0.00008 0.00001 2.96717 R60 2.06642 0.00000 0.00001 -0.00001 0.00000 2.06642 R61 2.70243 0.00000 0.00001 -0.00001 0.00000 2.70243 R62 2.05344 0.00000 -0.00001 0.00001 0.00000 2.05344 R63 1.83372 0.00000 0.00000 0.00000 0.00000 1.83372 R64 1.83958 0.00000 -0.00001 0.00001 0.00000 1.83958 R65 1.84452 0.00000 0.00002 -0.00003 -0.00001 1.84451 R66 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R67 2.29102 0.00000 0.00001 -0.00001 0.00000 2.29102 R68 2.71968 0.00000 -0.00001 0.00001 0.00000 2.71968 R69 2.06203 0.00000 0.00001 -0.00001 0.00000 2.06203 R70 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R71 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 A1 2.16060 0.00001 0.00003 -0.00003 0.00000 2.16060 A2 2.08960 0.00001 0.00003 -0.00002 0.00000 2.08961 A3 2.03193 -0.00002 -0.00005 0.00005 0.00000 2.03193 A4 1.91351 0.00000 0.00002 -0.00001 0.00001 1.91352 A5 1.93336 0.00000 0.00001 -0.00001 0.00000 1.93337 A6 1.90933 0.00000 -0.00001 0.00001 0.00000 1.90933 A7 1.88885 0.00000 -0.00001 0.00000 0.00000 1.88885 A8 1.95386 0.00000 0.00001 0.00000 0.00001 1.95387 A9 1.86461 -0.00001 -0.00002 0.00001 -0.00001 1.86459 A10 1.89244 0.00000 -0.00001 0.00002 0.00001 1.89245 A11 1.87631 0.00000 -0.00001 0.00001 0.00000 1.87631 A12 1.87842 0.00000 0.00002 -0.00002 0.00000 1.87842 A13 1.90071 0.00000 -0.00001 0.00001 0.00000 1.90071 A14 1.95218 0.00000 0.00000 0.00000 0.00000 1.95217 A15 1.96099 0.00000 0.00000 -0.00001 0.00000 1.96098 A16 1.92870 0.00000 -0.00001 0.00002 0.00001 1.92871 A17 1.88457 0.00000 0.00002 -0.00003 0.00000 1.88457 A18 1.85952 0.00000 -0.00003 0.00003 0.00000 1.85953 A19 1.90085 0.00000 0.00001 -0.00001 -0.00001 1.90085 A20 1.97723 0.00000 0.00001 -0.00001 0.00000 1.97723 A21 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A22 2.13067 0.00000 -0.00003 0.00004 0.00001 2.13068 A23 2.05464 0.00000 0.00000 0.00000 0.00000 2.05465 A24 2.09638 0.00000 0.00003 -0.00003 -0.00001 2.09638 A25 2.02648 -0.00001 0.00003 -0.00004 -0.00001 2.02646 A26 2.07235 0.00001 0.00001 0.00001 0.00001 2.07236 A27 1.88111 0.00000 0.00001 -0.00001 0.00000 1.88111 A28 1.88621 0.00000 0.00000 0.00000 0.00000 1.88620 A29 2.11318 -0.00003 -0.00003 0.00001 -0.00002 2.11316 A30 2.09186 0.00002 0.00001 0.00000 0.00001 2.09188 A31 2.07804 0.00001 0.00002 -0.00001 0.00001 2.07805 A32 2.18283 -0.00003 -0.00004 0.00001 -0.00002 2.18281 A33 1.93713 0.00001 0.00001 0.00000 0.00001 1.93715 A34 1.82488 0.00000 -0.00001 0.00002 0.00000 1.82488 A35 1.94477 0.00000 0.00000 0.00000 0.00000 1.94477 A36 1.92487 0.00000 0.00001 -0.00001 0.00000 1.92487 A37 1.92375 -0.00001 -0.00001 0.00001 -0.00001 1.92374 A38 1.90610 0.00000 0.00001 -0.00001 0.00000 1.90610 A39 1.88593 -0.00001 0.00002 -0.00002 0.00000 1.88593 A40 1.93295 0.00000 -0.00004 0.00005 0.00002 1.93296 A41 1.93040 0.00003 0.00001 0.00003 0.00005 1.93045 A42 1.91242 0.00000 0.00001 -0.00004 -0.00003 1.91239 A43 1.89179 -0.00001 0.00003 -0.00005 -0.00002 1.89177 A44 1.90972 -0.00003 -0.00004 0.00003 -0.00001 1.90970 A45 1.90795 0.00000 0.00002 -0.00006 -0.00003 1.90792 A46 1.97123 0.00001 0.00001 0.00001 0.00002 1.97125 A47 1.96985 -0.00003 -0.00004 0.00007 0.00002 1.96987 A48 1.90388 -0.00001 -0.00003 0.00002 -0.00001 1.90387 A49 1.80687 0.00001 -0.00004 0.00004 0.00000 1.80687 A50 1.89618 0.00002 0.00007 -0.00008 0.00000 1.89618 A51 1.94215 0.00000 0.00000 0.00002 0.00001 1.94216 A52 1.88442 0.00000 0.00003 -0.00005 -0.00002 1.88441 A53 1.94472 -0.00001 -0.00006 0.00009 0.00003 1.94475 A54 1.86819 0.00000 0.00004 -0.00005 -0.00002 1.86817 A55 1.88115 0.00001 0.00002 -0.00002 0.00000 1.88115 A56 1.94225 -0.00001 -0.00002 0.00001 -0.00001 1.94223 A57 1.94251 0.00000 -0.00002 0.00003 0.00001 1.94252 A58 1.83138 0.00000 0.00004 -0.00003 0.00001 1.83139 A59 1.96681 0.00000 -0.00004 0.00003 -0.00001 1.96680 A60 1.89463 0.00000 0.00002 -0.00001 0.00001 1.89464 A61 1.94811 -0.00001 -0.00003 0.00000 -0.00003 1.94808 A62 1.87395 0.00000 0.00004 -0.00003 0.00001 1.87396 A63 1.88675 0.00002 0.00000 0.00003 0.00003 1.88678 A64 1.88307 -0.00003 -0.00006 0.00002 -0.00005 1.88302 A65 1.92725 0.00000 0.00001 0.00001 0.00002 1.92727 A66 1.90097 0.00000 0.00000 -0.00001 -0.00001 1.90096 A67 1.92446 0.00000 0.00003 -0.00002 0.00001 1.92447 A68 1.93998 0.00001 0.00003 -0.00003 -0.00001 1.93997 A69 2.03913 0.00000 -0.00002 0.00002 0.00000 2.03913 A70 2.10938 -0.00001 0.00000 0.00003 0.00003 2.10941 A71 1.86101 -0.00002 -0.00004 0.00002 -0.00002 1.86099 A72 1.87677 0.00000 -0.00001 0.00001 0.00000 1.87677 A73 2.10237 -0.00005 0.00000 -0.00005 -0.00004 2.10232 A74 2.10257 0.00004 0.00001 0.00002 0.00003 2.10260 A75 2.07698 0.00001 -0.00001 0.00001 0.00000 2.07698 A76 2.17406 -0.00005 -0.00004 0.00001 -0.00003 2.17402 A77 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A78 1.82834 0.00000 0.00001 0.00000 0.00000 1.82834 A79 1.92966 -0.00001 -0.00002 0.00001 -0.00001 1.92965 A80 1.90529 0.00000 0.00001 0.00000 0.00000 1.90529 A81 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A82 1.92345 0.00000 0.00001 -0.00001 0.00000 1.92345 A83 1.88454 0.00000 -0.00004 0.00004 0.00000 1.88454 A84 1.91077 -0.00001 -0.00001 0.00000 -0.00001 1.91076 A85 1.93587 0.00001 0.00002 0.00000 0.00001 1.93588 A86 1.91528 0.00000 0.00000 0.00000 0.00001 1.91528 A87 1.82701 0.00000 0.00000 -0.00001 -0.00001 1.82700 A88 1.98635 0.00000 0.00002 -0.00003 -0.00001 1.98635 A89 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A90 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A91 1.84719 0.00002 0.00004 -0.00002 0.00002 1.84721 A92 1.82494 0.00000 -0.00004 0.00003 -0.00001 1.82493 A93 1.93587 -0.00001 -0.00002 0.00000 -0.00002 1.93585 A94 1.94710 -0.00001 0.00001 -0.00001 0.00000 1.94709 A95 1.94298 0.00000 0.00001 0.00001 0.00001 1.94300 A96 1.88481 0.00001 0.00001 -0.00002 0.00000 1.88481 A97 1.95134 0.00001 0.00003 -0.00002 0.00001 1.95135 A98 1.89029 0.00000 -0.00002 0.00001 -0.00001 1.89028 A99 1.85960 0.00000 0.00001 -0.00002 -0.00001 1.85960 A100 1.93443 -0.00001 -0.00004 0.00003 -0.00001 1.93441 A101 1.96226 -0.00001 0.00002 -0.00001 0.00001 1.96227 A102 1.86757 0.00000 0.00001 -0.00004 -0.00003 1.86754 A103 1.91282 0.00001 -0.00001 0.00002 0.00002 1.91283 A104 1.90213 0.00001 0.00000 -0.00001 0.00000 1.90212 A105 1.93852 0.00001 0.00002 0.00002 0.00004 1.93856 A106 1.87722 -0.00001 -0.00005 0.00001 -0.00004 1.87719 A107 1.86436 -0.00001 0.00000 -0.00003 -0.00003 1.86434 A108 1.93007 0.00000 0.00001 0.00002 0.00003 1.93011 A109 1.91318 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0.00000 -0.03213 D2 -3.11517 0.00000 0.00002 -0.00005 -0.00003 -3.11520 D3 3.05848 0.00000 0.00004 -0.00001 0.00003 3.05851 D4 -0.02457 0.00000 0.00004 -0.00003 0.00001 -0.02456 D5 -0.23616 0.00000 0.00013 -0.00018 -0.00005 -0.23621 D6 2.95488 0.00000 0.00012 -0.00020 -0.00008 2.95480 D7 2.79762 -0.00001 -0.00004 -0.00016 -0.00020 2.79741 D8 -0.35950 0.00000 0.00000 0.00001 0.00001 -0.35949 D9 -0.39129 0.00000 -0.00002 -0.00015 -0.00017 -0.39146 D10 2.73477 0.00000 0.00002 0.00003 0.00005 2.73482 D11 1.01804 0.00000 0.00003 -0.00003 0.00001 1.01805 D12 -1.03430 0.00000 0.00005 -0.00005 0.00000 -1.03429 D13 3.13278 0.00000 0.00004 -0.00004 0.00000 3.13279 D14 -1.06537 0.00000 0.00002 -0.00002 0.00000 -1.06537 D15 -3.11771 0.00000 0.00004 -0.00005 0.00000 -3.11771 D16 1.04937 0.00000 0.00003 -0.00003 0.00000 1.04937 D17 -3.11635 0.00000 0.00005 -0.00003 0.00002 -3.11633 D18 1.11450 0.00000 0.00007 -0.00006 0.00002 1.11451 D19 -1.00161 0.00000 0.00006 -0.00004 0.00002 -1.00159 D20 0.79329 0.00000 -0.00016 0.00020 0.00004 0.79333 D21 -1.30490 0.00000 -0.00018 0.00021 0.00004 -1.30486 D22 2.87145 0.00000 -0.00018 0.00021 0.00003 2.87149 D23 -2.81897 -0.00001 0.00000 -0.00010 -0.00010 -2.81907 D24 -0.69430 0.00000 0.00002 -0.00010 -0.00008 -0.69438 D25 1.37053 -0.00001 0.00001 -0.00009 -0.00009 1.37044 D26 0.78510 0.00000 0.00013 -0.00018 -0.00005 0.78505 D27 2.86244 0.00000 0.00014 -0.00020 -0.00006 2.86238 D28 -1.36974 0.00000 0.00014 -0.00019 -0.00005 -1.36979 D29 2.82179 0.00000 0.00011 -0.00015 -0.00004 2.82175 D30 -1.38406 0.00000 0.00012 -0.00017 -0.00005 -1.38411 D31 0.66695 0.00000 0.00012 -0.00017 -0.00005 0.66690 D32 -1.28350 0.00000 0.00011 -0.00016 -0.00005 -1.28355 D33 0.79384 0.00000 0.00012 -0.00018 -0.00006 0.79378 D34 2.84484 0.00000 0.00012 -0.00018 -0.00005 2.84479 D35 3.00713 0.00000 -0.00021 0.00032 0.00010 3.00724 D36 -1.19914 0.00000 -0.00021 0.00032 0.00011 -1.19903 D37 0.94487 0.00000 -0.00022 0.00032 0.00010 0.94498 D38 -0.27132 0.00000 -0.00016 0.00021 0.00005 -0.27127 D39 2.81035 0.00000 -0.00015 0.00023 0.00008 2.81043 D40 -2.33876 0.00000 -0.00018 0.00024 0.00006 -2.33870 D41 0.74292 0.00000 -0.00018 0.00026 0.00008 0.74301 D42 1.81378 0.00000 -0.00020 0.00026 0.00006 1.81384 D43 -1.38772 0.00000 -0.00019 0.00028 0.00009 -1.38764 D44 2.65531 0.00000 -0.00010 0.00013 0.00004 2.65535 D45 0.53099 0.00000 -0.00007 0.00010 0.00003 0.53102 D46 -1.59419 0.00000 -0.00008 0.00012 0.00004 -1.59415 D47 2.10308 0.00001 -0.00001 0.00019 0.00018 2.10326 D48 -2.12685 0.00001 -0.00004 0.00021 0.00016 -2.12669 D49 -0.00353 0.00000 -0.00005 0.00018 0.00013 -0.00340 D50 -0.30973 0.00000 -0.00004 0.00013 0.00009 -0.30964 D51 2.84727 -0.00001 -0.00008 -0.00005 -0.00013 2.84715 D52 1.47319 0.00000 -0.00003 -0.00001 -0.00004 1.47315 D53 -2.73476 0.00000 -0.00002 -0.00002 -0.00004 -2.73480 D54 -0.67792 0.00000 -0.00002 -0.00002 -0.00004 -0.67796 D55 2.98605 -0.00002 -0.00011 0.00002 -0.00009 2.98596 D56 0.94433 0.00001 -0.00003 -0.00001 -0.00004 0.94428 D57 -1.18879 0.00000 -0.00008 0.00004 -0.00004 -1.18883 D58 0.89129 -0.00002 -0.00012 0.00005 -0.00006 0.89123 D59 -1.15043 0.00001 -0.00004 0.00002 -0.00002 -1.15045 D60 2.99964 0.00000 -0.00009 0.00008 -0.00001 2.99963 D61 -1.22900 -0.00001 -0.00005 -0.00004 -0.00008 -1.22909 D62 3.01246 0.00001 0.00003 -0.00007 -0.00004 3.01242 D63 0.87934 0.00001 -0.00002 -0.00001 -0.00003 0.87931 D64 0.59279 -0.00001 0.00022 -0.00029 -0.00006 0.59273 D65 -1.48606 -0.00001 0.00021 -0.00026 -0.00005 -1.48611 D66 2.72522 0.00002 0.00019 -0.00019 -0.00001 2.72522 D67 2.96091 -0.00001 -0.00049 -0.00009 -0.00058 2.96033 D68 -0.23536 -0.00001 -0.00039 -0.00039 -0.00079 -0.23614 D69 -1.25772 0.00000 -0.00044 -0.00013 -0.00056 -1.25828 D70 1.82921 0.00000 -0.00034 -0.00043 -0.00077 1.82843 D71 0.82695 -0.00002 -0.00043 -0.00019 -0.00062 0.82633 D72 -2.36931 -0.00002 -0.00033 -0.00050 -0.00083 -2.37014 D73 1.12761 0.00000 -0.00007 0.00013 0.00007 1.12767 D74 -0.91769 0.00000 -0.00013 0.00022 0.00009 -0.91760 D75 -3.05556 0.00001 -0.00009 0.00018 0.00009 -3.05546 D76 -0.99544 0.00000 -0.00006 0.00014 0.00009 -0.99536 D77 -3.04073 0.00000 -0.00012 0.00023 0.00011 -3.04063 D78 1.10458 0.00001 -0.00007 0.00019 0.00011 1.10470 D79 3.12830 0.00000 -0.00013 0.00019 0.00006 3.12836 D80 1.08301 0.00000 -0.00019 0.00027 0.00008 1.08309 D81 -1.05486 0.00001 -0.00015 0.00023 0.00009 -1.05477 D82 0.46741 0.00001 -0.00018 0.00022 0.00003 0.46744 D83 -1.65793 0.00000 -0.00020 0.00027 0.00007 -1.65787 D84 2.66691 -0.00002 -0.00018 0.00025 0.00007 2.66698 D85 1.57431 0.00001 0.00003 0.00020 0.00024 1.57455 D86 -2.64801 0.00000 0.00001 0.00019 0.00021 -2.64780 D87 -0.62599 0.00001 -0.00001 0.00020 0.00020 -0.62579 D88 0.40202 -0.00001 0.00021 -0.00036 -0.00015 0.40186 D89 2.44789 -0.00001 0.00024 -0.00037 -0.00013 2.44776 D90 -1.80180 0.00000 0.00029 -0.00041 -0.00012 -1.80192 D91 2.45716 -0.00001 0.00027 -0.00044 -0.00018 2.45698 D92 -1.78016 0.00000 0.00030 -0.00045 -0.00015 -1.78031 D93 0.25334 0.00000 0.00035 -0.00049 -0.00014 0.25320 D94 -1.73512 -0.00001 0.00027 -0.00047 -0.00020 -1.73532 D95 0.31075 0.00000 0.00031 -0.00048 -0.00017 0.31057 D96 2.34424 0.00001 0.00036 -0.00052 -0.00016 2.34408 D97 1.45739 0.00000 0.00020 -0.00024 -0.00004 1.45736 D98 -2.69024 0.00000 0.00017 -0.00018 0.00000 -2.69024 D99 -0.64686 0.00000 0.00022 -0.00025 -0.00003 -0.64689 D100 -1.45946 0.00000 -0.00014 0.00024 0.00011 -1.45935 D101 0.58461 0.00000 -0.00017 0.00029 0.00012 0.58472 D102 2.70831 0.00001 -0.00012 0.00024 0.00012 2.70844 D103 2.81669 -0.00001 -0.00018 0.00027 0.00009 2.81678 D104 -1.42243 0.00000 -0.00022 0.00031 0.00009 -1.42234 D105 0.70128 0.00000 -0.00016 0.00026 0.00010 0.70138 D106 0.75463 -0.00001 -0.00022 0.00031 0.00009 0.75472 D107 2.79869 0.00000 -0.00026 0.00035 0.00009 2.79879 D108 -1.36079 0.00000 -0.00020 0.00031 0.00010 -1.36068 D109 1.66716 0.00000 0.00009 -0.00017 -0.00008 1.66708 D110 -0.53366 0.00000 0.00017 -0.00024 -0.00006 -0.53372 D111 -2.60806 0.00000 0.00014 -0.00021 -0.00007 -2.60813 D112 2.41523 0.00002 0.00022 -0.00012 0.00010 2.41534 D113 -1.78229 0.00003 0.00021 -0.00009 0.00011 -1.78218 D114 0.34963 0.00002 0.00021 -0.00009 0.00012 0.34976 D115 0.04734 -0.00002 0.00008 -0.00033 -0.00026 0.04708 D116 -3.04038 -0.00002 -0.00002 -0.00003 -0.00005 -3.04043 D117 0.69374 0.00000 -0.00018 0.00021 0.00002 0.69377 D118 2.75229 0.00000 -0.00017 0.00020 0.00003 2.75232 D119 -1.45914 0.00000 -0.00017 0.00020 0.00003 -1.45911 D120 -2.89167 0.00000 -0.00007 0.00001 -0.00006 -2.89173 D121 1.29756 0.00000 -0.00007 -0.00002 -0.00009 1.29747 D122 -0.82280 0.00000 -0.00004 -0.00004 -0.00008 -0.82288 D123 1.30707 0.00000 -0.00005 -0.00001 -0.00006 1.30701 D124 -0.78689 0.00000 -0.00005 -0.00004 -0.00009 -0.78698 D125 -2.90724 0.00000 -0.00002 -0.00006 -0.00008 -2.90733 D126 -0.89926 0.00000 -0.00008 0.00002 -0.00006 -0.89932 D127 -2.99322 0.00000 -0.00008 0.00000 -0.00009 -2.99330 D128 1.16961 0.00000 -0.00005 -0.00002 -0.00008 1.16953 D129 1.23691 0.00000 0.00001 -0.00002 -0.00001 1.23690 D130 -0.82850 0.00000 0.00006 -0.00007 -0.00001 -0.82851 D131 -2.86898 0.00001 0.00005 -0.00005 0.00000 -2.86898 D132 1.82049 0.00000 0.00006 -0.00002 0.00004 1.82053 D133 -1.33979 0.00000 0.00014 0.00004 0.00018 -1.33961 D134 -2.43444 0.00000 0.00003 0.00002 0.00005 -2.43439 D135 0.68847 0.00000 0.00010 0.00008 0.00018 0.68865 D136 -0.34330 0.00000 0.00004 0.00000 0.00005 -0.34325 D137 2.77960 0.00000 0.00012 0.00006 0.00018 2.77979 D138 1.49469 0.00000 -0.00004 0.00002 -0.00002 1.49468 D139 -0.57822 0.00000 -0.00003 0.00002 -0.00002 -0.57824 D140 -2.71079 0.00000 -0.00001 0.00000 -0.00001 -2.71080 D141 -0.54967 0.00000 0.00000 -0.00002 -0.00001 -0.54968 D142 -2.62259 0.00000 0.00001 -0.00003 -0.00001 -2.62260 D143 1.52803 0.00000 0.00004 -0.00004 0.00000 1.52802 D144 -2.69093 0.00000 -0.00004 0.00001 -0.00003 -2.69095 D145 1.51935 0.00000 -0.00003 0.00000 -0.00003 1.51932 D146 -0.61323 0.00000 0.00000 -0.00002 -0.00002 -0.61324 D147 -0.51077 0.00000 0.00001 0.00004 0.00005 -0.51072 D148 -2.61530 0.00000 0.00003 0.00002 0.00005 -2.61525 D149 1.57435 0.00001 0.00007 0.00001 0.00008 1.57443 D150 3.07070 0.00000 0.00018 -0.00026 -0.00007 3.07062 D151 -1.11900 0.00001 0.00020 -0.00027 -0.00007 -1.11907 D152 0.90787 -0.00001 0.00015 -0.00025 -0.00010 0.90777 D153 0.90815 0.00000 -0.00006 -0.00003 -0.00008 0.90806 D154 2.99590 0.00000 -0.00004 -0.00007 -0.00010 2.99580 D155 -1.25676 -0.00001 -0.00009 -0.00006 -0.00015 -1.25691 D156 2.97778 0.00000 -0.00005 -0.00003 -0.00008 2.97770 D157 -1.21765 0.00000 -0.00003 -0.00007 -0.00010 -1.21775 D158 0.81287 -0.00001 -0.00008 -0.00007 -0.00015 0.81272 D159 -1.22354 -0.00001 -0.00010 0.00000 -0.00010 -1.22365 D160 0.86421 0.00000 -0.00008 -0.00004 -0.00012 0.86409 D161 2.89473 -0.00002 -0.00014 -0.00003 -0.00017 2.89456 D162 0.65180 0.00000 0.00009 -0.00012 -0.00003 0.65177 D163 2.77820 0.00000 0.00012 -0.00013 -0.00001 2.77819 D164 -1.45209 0.00000 0.00008 -0.00011 -0.00003 -1.45212 D165 -2.29075 0.00000 0.00008 0.00005 0.00013 -2.29062 D166 -0.23723 0.00000 0.00007 0.00005 0.00012 -0.23711 D167 1.87020 0.00000 0.00005 0.00006 0.00012 1.87032 D168 1.92490 0.00000 0.00005 0.00012 0.00016 1.92506 D169 -2.30477 0.00000 0.00004 0.00011 0.00015 -2.30461 D170 -0.19733 0.00000 0.00002 0.00013 0.00015 -0.19718 D171 -0.14016 0.00001 0.00009 0.00009 0.00019 -0.13997 D172 1.91335 0.00001 0.00009 0.00009 0.00018 1.91353 D173 -2.26239 0.00001 0.00007 0.00010 0.00017 -2.26222 D174 1.90358 0.00001 0.00014 -0.00006 0.00008 1.90365 D175 -0.27515 0.00001 0.00011 -0.00008 0.00003 -0.27512 D176 -2.35520 0.00000 0.00013 -0.00009 0.00004 -2.35516 D177 -0.23367 0.00000 0.00006 0.00001 0.00007 -0.23359 D178 2.92693 0.00000 -0.00002 -0.00005 -0.00007 2.92686 D179 1.42855 0.00000 0.00003 -0.00003 0.00000 1.42855 D180 -2.78782 0.00000 0.00002 -0.00002 0.00000 -2.78782 D181 -0.71493 0.00000 0.00004 -0.00004 0.00000 -0.71493 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.892437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 12:03:53 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.293917 -0.943121 0.510070 2 6 0 -3.210859 0.216936 0.663056 3 6 0 -3.282729 0.046869 2.174874 4 6 0 -4.741459 0.258668 2.619721 5 6 0 -5.680985 -0.477208 1.709257 6 1 0 -2.656504 0.828224 2.625245 7 1 0 -4.847231 -0.141953 3.642112 8 1 0 -6.692078 -0.696979 2.033377 9 1 0 -3.569364 1.213676 0.387600 10 8 0 -4.043343 -0.765429 -0.005433 11 8 0 -1.907879 -0.002485 0.235688 12 8 0 -2.821436 -1.257842 2.482477 13 1 0 -2.749604 -1.326727 3.446698 14 8 0 -4.961405 1.674121 2.636361 15 1 0 -5.903484 1.834101 2.471493 16 6 0 -6.250782 -1.769399 -0.316988 17 8 0 -6.071979 -1.919944 -1.642327 18 8 0 -7.187885 -2.321466 0.216958 19 6 0 -5.242210 -1.079265 -2.465942 20 1 0 -4.201643 -1.405567 -2.433943 21 1 0 -5.645536 -1.198341 -3.473736 22 1 0 -5.318434 -0.029268 -2.169536 23 6 0 -0.349678 1.463238 -0.862332 24 6 0 0.880698 -0.518307 -0.196760 25 6 0 0.466847 -1.049049 -1.579507 26 6 0 -1.021499 -0.721265 -1.887362 27 6 0 -1.514025 0.484059 -1.056390 28 1 0 0.057135 1.711736 -1.856453 29 1 0 0.558732 -2.142871 -1.563814 30 1 0 -1.035995 -0.443533 -2.946549 31 1 0 -2.351443 0.984671 -1.546522 32 1 0 0.310817 -1.042678 0.578069 33 8 0 0.677334 0.876476 -0.057151 34 8 0 2.243653 -0.817431 0.129390 35 8 0 1.259534 -0.479479 -2.612882 36 1 0 2.081331 -1.008899 -2.659509 37 8 0 -1.868376 -1.839747 -1.733426 38 1 0 -2.249275 -1.798558 -0.836767 39 6 0 -0.840554 2.765257 -0.198286 40 8 0 0.036241 3.669326 0.250687 41 8 0 -2.026571 3.010122 -0.126806 42 6 0 1.466137 3.557391 0.117217 43 1 0 1.747214 3.153289 -0.859664 44 1 0 1.834112 4.581396 0.200679 45 1 0 1.878657 2.942383 0.918055 46 6 0 4.256841 0.140562 0.991318 47 6 0 6.000862 -1.144534 -0.004209 48 6 0 5.592567 -0.395316 -1.292158 49 6 0 4.071458 -0.407904 -1.486233 50 6 0 3.300952 0.094006 -0.213519 51 1 0 4.915972 1.003254 0.865797 52 1 0 6.053861 -0.911618 -2.146043 53 1 0 3.850294 0.260809 -2.322689 54 1 0 2.887883 1.084600 -0.383426 55 1 0 6.102425 -2.217778 -0.199213 56 8 0 5.034346 -1.059998 1.030188 57 8 0 7.235220 -0.585196 0.392069 58 1 0 7.491506 -0.988515 1.236616 59 8 0 5.983939 0.967857 -1.255366 60 1 0 6.849334 0.990724 -0.810174 61 8 0 3.646449 -1.721221 -1.859919 62 1 0 3.169973 -2.073205 -1.084163 63 6 0 3.488833 0.423557 2.289409 64 8 0 3.216469 -0.512949 3.209016 65 8 0 3.132425 1.565326 2.487264 66 6 0 3.347375 -1.932043 3.008240 67 1 0 4.382983 -2.247610 3.144644 68 1 0 2.716837 -2.378190 3.779811 69 1 0 2.992653 -2.222989 2.020312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1817006 0.0490303 0.0470522 Leave Link 202 at Wed Mar 26 12:03:53 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 5224.8232957623 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 Wed Mar 26 12:03:53 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 12:03:54 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 Wed Mar 26 12:03:54 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_Geom3-195725/Gau-10214.chk" B after Tr= 0.000030 0.000051 -0.000108 Rot= 1.000000 0.000014 0.000000 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 26 12:03:55 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= 820000000 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= -2172.16319755296 DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319755296 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.75D-04 OVMax= 2.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 E= -2172.16319849183 Delta-E= -0.000000938870 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16319849183 IErMin= 2 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.105D+01 Coeff: -0.494D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=2.31D-05 DE=-9.39D-07 OVMax= 3.30D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.05D+00 E= -2172.16319849136 Delta-E= 0.000000000464 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16319849183 IErMin= 2 ErrMin= 2.92D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.627D+00 0.419D+00 Coeff: -0.467D-01 0.627D+00 0.419D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.09D-05 DE= 4.64D-10 OVMax= 2.66D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.07D+00 4.71D-01 E= -2172.16319850652 Delta-E= -0.000000015159 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319850652 IErMin= 4 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.222D+00 0.234D+00 0.562D+00 Coeff: -0.186D-01 0.222D+00 0.234D+00 0.562D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=8.29D-06 DE=-1.52D-08 OVMax= 1.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.07D+00 4.90D-01 6.01D-01 E= -2172.16319850763 Delta-E= -0.000000001109 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319850763 IErMin= 5 ErrMin= 6.34D-07 ErrMax= 6.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-02 0.719D-01 0.105D+00 0.374D+00 0.456D+00 Coeff: -0.665D-02 0.719D-01 0.105D+00 0.374D+00 0.456D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.86D-06 DE=-1.11D-09 OVMax= 3.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.07D+00 5.07D-01 7.01D-01 5.97D-01 E= -2172.16319850772 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319850772 IErMin= 6 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.446D-02 0.204D-01 0.109D+00 0.208D+00 0.659D+00 Coeff: -0.739D-03 0.446D-02 0.204D-01 0.109D+00 0.208D+00 0.659D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=3.66D-07 DE=-8.64D-11 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2172.16319851 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0087 KE= 2.153504875113D+03 PE=-1.553761564778D+04 EE= 5.987124278398D+03 Leave Link 502 at Wed Mar 26 12:05:13 2014, MaxMem= 1048576000 cpu: 621.9 (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 Wed Mar 26 12:05:14 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 Wed Mar 26 12:05:14 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 Wed Mar 26 12:05:53 2014, MaxMem= 1048576000 cpu: 310.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.70974967D+00-4.40201505D-01 3.06084397D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000275 -0.000003448 0.000003680 2 6 0.000001984 0.000004686 -0.000004530 3 6 0.000001765 -0.000003983 0.000001401 4 6 -0.000002220 0.000001664 -0.000001127 5 6 0.000000183 -0.000000931 0.000003022 6 1 -0.000001010 0.000001528 0.000000150 7 1 -0.000001563 -0.000000377 -0.000000093 8 1 -0.000000369 -0.000000293 0.000000164 9 1 -0.000002420 0.000000498 -0.000002301 10 8 0.000000774 -0.000000335 -0.000007069 11 8 -0.000002992 -0.000003607 0.000007840 12 8 0.000000594 0.000003650 0.000000240 13 1 -0.000001219 0.000000031 0.000001568 14 8 0.000003035 -0.000000750 -0.000003635 15 1 -0.000000021 -0.000000049 -0.000000948 16 6 -0.000001860 0.000009619 -0.000013708 17 8 -0.000001339 -0.000004486 0.000008224 18 8 0.000001068 -0.000006877 0.000003820 19 6 0.000001626 -0.000001206 0.000003690 20 1 0.000003161 0.000001864 0.000001717 21 1 -0.000000931 -0.000003898 0.000002297 22 1 0.000000664 -0.000002774 0.000000437 23 6 0.000001368 -0.000008562 0.000004543 24 6 -0.000003873 0.000016580 -0.000004996 25 6 -0.000007873 -0.000011532 0.000003893 26 6 0.000005653 -0.000006662 -0.000003323 27 6 -0.000002418 0.000004908 -0.000007911 28 1 -0.000002159 0.000001499 -0.000002010 29 1 0.000003596 -0.000000974 0.000001252 30 1 0.000000586 -0.000002100 -0.000000851 31 1 0.000000600 -0.000000164 0.000001837 32 1 0.000000070 0.000003402 0.000000967 33 8 -0.000014332 -0.000008048 -0.000000217 34 8 0.000010836 -0.000008936 0.000000404 35 8 -0.000007698 0.000007819 0.000001226 36 1 0.000016590 0.000005081 0.000000231 37 8 0.000004998 0.000001420 0.000002602 38 1 0.000000460 -0.000003082 0.000001629 39 6 0.000004463 0.000009715 -0.000023646 40 8 -0.000005022 0.000003661 0.000003789 41 8 -0.000003876 -0.000008783 0.000008285 42 6 0.000003354 0.000001368 -0.000002243 43 1 -0.000001741 0.000002382 0.000000044 44 1 -0.000001856 0.000001690 -0.000002298 45 1 -0.000001087 0.000002378 -0.000001872 46 6 -0.000007252 0.000004288 0.000010728 47 6 -0.000001179 0.000007376 -0.000000162 48 6 -0.000006479 -0.000001854 0.000002528 49 6 0.000006433 -0.000004767 -0.000008949 50 6 -0.000008811 0.000013563 0.000014559 51 1 -0.000003894 -0.000001536 -0.000002469 52 1 -0.000000616 0.000004531 -0.000001411 53 1 -0.000005340 -0.000006057 -0.000006931 54 1 0.000003197 -0.000006320 0.000001188 55 1 -0.000000314 0.000000975 0.000006026 56 8 0.000007156 0.000000285 -0.000004833 57 8 0.000003146 -0.000007015 0.000006075 58 1 0.000002196 0.000002269 0.000003889 59 8 0.000001907 0.000004346 -0.000008136 60 1 -0.000002191 -0.000001189 -0.000002194 61 8 0.000010696 -0.000002872 -0.000012873 62 1 -0.000003668 -0.000004794 0.000012132 63 6 0.000003570 -0.000011683 -0.000005985 64 8 -0.000001054 0.000004112 0.000003291 65 8 0.000001901 0.000004310 0.000001205 66 6 -0.000003590 0.000004033 0.000000033 67 1 0.000001334 0.000000927 0.000001469 68 1 0.000000847 0.000002585 0.000001661 69 1 0.000002183 0.000000901 0.000002986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023646 RMS 0.000005271 Leave Link 716 at Wed Mar 26 12:05:53 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 0.000033493 RMS 0.000006255 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 = .62555D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.42D-08 DEPred=-4.89D-08 R= 4.95D-01 Trust test= 4.95D-01 RLast= 2.13D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00306 0.00349 0.00477 0.00505 Eigenvalues --- 0.00552 0.00628 0.00721 0.00864 0.00889 Eigenvalues --- 0.00969 0.01097 0.01137 0.01169 0.01174 Eigenvalues --- 0.01227 0.01231 0.01275 0.01301 0.01382 Eigenvalues --- 0.01416 0.01425 0.01449 0.01471 0.01508 Eigenvalues --- 0.01540 0.01737 0.01874 0.02307 0.02332 Eigenvalues --- 0.02444 0.02486 0.02854 0.02946 0.03138 Eigenvalues --- 0.03461 0.03659 0.04317 0.04390 0.04477 Eigenvalues --- 0.04583 0.04596 0.04719 0.04754 0.04823 Eigenvalues --- 0.04995 0.05151 0.05203 0.05222 0.05291 Eigenvalues --- 0.05638 0.05718 0.05885 0.06035 0.06052 Eigenvalues --- 0.06244 0.06501 0.06567 0.06587 0.06672 Eigenvalues --- 0.06817 0.07040 0.07094 0.07150 0.07328 Eigenvalues --- 0.07446 0.07779 0.08008 0.08086 0.08742 Eigenvalues --- 0.09247 0.09405 0.09978 0.10018 0.10036 Eigenvalues --- 0.10549 0.10717 0.10725 0.10734 0.11178 Eigenvalues --- 0.11607 0.12624 0.13164 0.13831 0.14615 Eigenvalues --- 0.15672 0.15880 0.15950 0.15987 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 --- 0.16005 0.16058 0.16358 0.16744 0.16909 Eigenvalues --- 0.17233 0.17590 0.18388 0.19197 0.19415 Eigenvalues --- 0.19474 0.19786 0.20098 0.20346 0.20477 Eigenvalues --- 0.22694 0.23649 0.24144 0.24760 0.24984 Eigenvalues --- 0.24991 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25413 0.26240 0.26447 Eigenvalues --- 0.27396 0.27587 0.27852 0.27972 0.28254 Eigenvalues --- 0.28562 0.28860 0.28938 0.29393 0.31113 Eigenvalues --- 0.31517 0.33248 0.33360 0.33666 0.33773 Eigenvalues --- 0.33894 0.33910 0.34184 0.34199 0.34238 Eigenvalues --- 0.34299 0.34347 0.34390 0.34413 0.34573 Eigenvalues --- 0.34592 0.34610 0.34643 0.34661 0.34678 Eigenvalues --- 0.34700 0.34827 0.34978 0.35479 0.35776 Eigenvalues --- 0.37050 0.37578 0.38243 0.38647 0.39507 Eigenvalues --- 0.39573 0.39659 0.39851 0.40230 0.40685 Eigenvalues --- 0.40933 0.40950 0.41307 0.41792 0.42666 Eigenvalues --- 0.42811 0.43736 0.43923 0.47542 0.49598 Eigenvalues --- 0.51523 0.51819 0.52362 0.52615 0.52778 Eigenvalues --- 0.53363 0.53443 0.53524 0.54495 0.56833 Eigenvalues --- 0.57211 0.58663 0.62886 0.98516 0.98781 Eigenvalues --- 0.99194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.47368756D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.80D-07 SmlDif= 1.00D-05 RMS Error= 0.1192835954D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.39817 0.21520 0.07249 0.02897 0.28517 Iteration 1 RMS(Cart)= 0.00035467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.87D-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 2.53882 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57811 0.00000 0.00000 0.00001 0.00000 2.57811 R3 2.85489 -0.00001 0.00000 -0.00001 -0.00001 2.85489 R4 2.87815 0.00000 0.00001 0.00000 0.00001 2.87815 R5 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74170 R7 2.62430 0.00000 0.00001 -0.00001 0.00000 2.62430 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67894 0.00000 -0.00001 0.00001 0.00000 2.67894 R11 2.83658 0.00000 0.00000 0.00000 0.00000 2.83658 R12 2.08467 0.00000 0.00000 0.00001 0.00000 2.08468 R13 2.70710 0.00000 0.00001 -0.00001 0.00000 2.70710 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71313 0.00001 0.00002 -0.00002 0.00000 2.71313 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83179 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54318 -0.00001 -0.00001 0.00000 -0.00001 2.54317 R19 2.28964 0.00000 0.00000 0.00000 0.00000 2.28964 R20 2.72121 0.00000 0.00000 0.00000 0.00000 2.72120 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R23 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R24 2.89822 -0.00001 0.00000 0.00000 0.00001 2.89823 R25 2.08344 0.00000 -0.00001 0.00001 0.00000 2.08344 R26 2.70393 0.00001 0.00001 -0.00001 0.00000 2.70394 R27 2.91359 0.00001 0.00001 0.00000 0.00001 2.91360 R28 2.90610 -0.00001 -0.00002 0.00002 -0.00001 2.90609 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R30 2.67666 0.00001 -0.00003 0.00004 0.00001 2.67667 R31 2.70798 0.00001 0.00004 -0.00004 0.00000 2.70798 R32 2.93814 0.00000 -0.00004 0.00003 0.00000 2.93813 R33 2.07452 0.00000 -0.00001 0.00001 0.00000 2.07452 R34 2.68622 0.00001 0.00004 -0.00004 0.00000 2.68622 R35 2.91894 0.00001 0.00005 -0.00006 -0.00001 2.91893 R36 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R37 2.66706 0.00000 -0.00001 0.00001 0.00000 2.66706 R38 2.06327 0.00000 -0.00001 0.00001 0.00000 2.06327 R39 2.71634 -0.00001 -0.00003 0.00003 0.00000 2.71634 R40 1.84943 0.00001 0.00001 0.00000 0.00000 1.84944 R41 1.84263 0.00000 0.00000 0.00000 0.00000 1.84263 R42 2.52665 0.00001 0.00001 -0.00001 0.00000 2.52665 R43 2.29250 0.00000 0.00000 0.00000 0.00000 2.29250 R44 2.72209 0.00000 0.00001 -0.00001 0.00000 2.72209 R45 2.06716 0.00000 -0.00001 0.00001 0.00000 2.06716 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R48 2.90768 0.00000 0.00000 0.00001 0.00001 2.90768 R49 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R50 2.70394 0.00000 0.00000 0.00001 0.00000 2.70394 R51 2.89995 0.00000 -0.00002 0.00002 0.00000 2.89995 R52 2.91952 0.00001 0.00001 0.00001 0.00002 2.91953 R53 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R54 2.68000 0.00000 0.00000 0.00000 0.00000 2.68000 R55 2.66815 0.00000 -0.00001 0.00002 0.00001 2.66816 R56 2.89788 0.00000 -0.00002 0.00002 0.00000 2.89788 R57 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R58 2.68099 0.00000 0.00001 -0.00001 0.00000 2.68099 R59 2.96717 0.00002 0.00005 -0.00002 0.00003 2.96720 R60 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R61 2.70243 0.00001 0.00001 -0.00001 0.00000 2.70243 R62 2.05344 -0.00001 -0.00001 0.00000 -0.00001 2.05343 R63 1.83372 0.00000 0.00000 0.00000 0.00000 1.83373 R64 1.83958 0.00000 0.00000 0.00000 0.00000 1.83957 R65 1.84451 0.00001 0.00002 -0.00001 0.00000 1.84452 R66 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R67 2.29102 0.00000 0.00001 -0.00001 0.00000 2.29102 R68 2.71968 0.00000 -0.00001 0.00001 0.00000 2.71968 R69 2.06203 0.00000 0.00001 0.00000 0.00000 2.06203 R70 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R71 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 A1 2.16060 0.00000 0.00002 -0.00001 0.00001 2.16061 A2 2.08961 0.00001 0.00002 -0.00001 0.00001 2.08962 A3 2.03193 -0.00001 -0.00003 0.00002 -0.00002 2.03191 A4 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A5 1.93337 0.00000 0.00001 0.00000 0.00000 1.93337 A6 1.90933 -0.00001 0.00000 -0.00001 -0.00001 1.90932 A7 1.88885 0.00000 0.00000 -0.00001 -0.00001 1.88884 A8 1.95387 0.00000 0.00000 0.00001 0.00001 1.95388 A9 1.86459 0.00000 -0.00001 0.00000 0.00000 1.86459 A10 1.89245 0.00000 -0.00001 0.00001 0.00000 1.89246 A11 1.87631 0.00000 -0.00001 0.00001 0.00000 1.87632 A12 1.87842 0.00000 0.00001 -0.00001 0.00000 1.87842 A13 1.90071 0.00000 -0.00001 0.00000 0.00000 1.90070 A14 1.95217 0.00000 0.00000 -0.00001 0.00000 1.95217 A15 1.96098 0.00000 0.00000 -0.00001 0.00000 1.96098 A16 1.92871 0.00000 -0.00001 0.00001 0.00000 1.92871 A17 1.88457 0.00000 0.00002 -0.00002 0.00000 1.88457 A18 1.85953 0.00000 -0.00002 0.00002 -0.00001 1.85952 A19 1.90085 0.00000 0.00001 -0.00001 0.00000 1.90085 A20 1.97723 0.00000 0.00001 -0.00001 0.00000 1.97723 A21 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A22 2.13068 0.00000 -0.00002 0.00002 0.00000 2.13068 A23 2.05465 0.00000 0.00000 0.00000 0.00000 2.05465 A24 2.09638 0.00000 0.00002 -0.00002 0.00000 2.09638 A25 2.02646 0.00000 0.00003 -0.00003 -0.00001 2.02646 A26 2.07236 0.00000 0.00000 0.00001 0.00001 2.07236 A27 1.88111 0.00000 0.00001 0.00000 0.00000 1.88111 A28 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A29 2.11316 -0.00002 -0.00001 -0.00002 -0.00003 2.11313 A30 2.09188 0.00001 0.00000 0.00001 0.00002 2.09189 A31 2.07805 0.00001 0.00001 0.00001 0.00002 2.07806 A32 2.18281 -0.00002 -0.00001 -0.00003 -0.00004 2.18277 A33 1.93715 0.00000 0.00000 0.00002 0.00001 1.93716 A34 1.82488 0.00000 -0.00001 0.00001 0.00000 1.82488 A35 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D166 -0.23711 0.00000 -0.00003 -0.00005 -0.00008 -0.23719 D167 1.87032 0.00000 -0.00004 -0.00002 -0.00007 1.87026 D168 1.92506 -0.00001 -0.00007 -0.00002 -0.00009 1.92497 D169 -2.30461 -0.00001 -0.00007 -0.00002 -0.00009 -2.30470 D170 -0.19718 0.00000 -0.00008 0.00001 -0.00008 -0.19725 D171 -0.13997 -0.00001 -0.00006 -0.00002 -0.00007 -0.14005 D172 1.91353 -0.00001 -0.00006 -0.00002 -0.00007 1.91346 D173 -2.26222 0.00000 -0.00007 0.00001 -0.00006 -2.26228 D174 1.90365 0.00000 0.00004 -0.00003 0.00002 1.90367 D175 -0.27512 0.00000 0.00005 -0.00005 0.00000 -0.27511 D176 -2.35516 0.00000 0.00006 -0.00006 0.00000 -2.35517 D177 -0.23359 0.00000 -0.00001 0.00001 0.00001 -0.23359 D178 2.92686 0.00000 0.00003 -0.00001 0.00001 2.92688 D179 1.42855 0.00000 0.00002 -0.00001 0.00001 1.42856 D180 -2.78782 0.00000 0.00002 -0.00001 0.00001 -2.78781 D181 -0.71493 0.00000 0.00003 -0.00002 0.00001 -0.71492 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-2.550068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 12:05:53 2014, MaxMem= 1048576000 cpu: 1.8 (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 -5.293885 -0.943231 0.509991 2 6 0 -3.210818 0.216789 0.663065 3 6 0 -3.282650 0.046535 2.174867 4 6 0 -4.741365 0.258276 2.619785 5 6 0 -5.680918 -0.477477 1.709252 6 1 0 -2.656415 0.827836 2.625320 7 1 0 -4.847110 -0.142482 3.642126 8 1 0 -6.692012 -0.697259 2.033361 9 1 0 -3.569327 1.213562 0.387732 10 8 0 -4.043323 -0.765488 -0.005525 11 8 0 -1.907849 -0.002597 0.235648 12 8 0 -2.821347 -1.258213 2.482302 13 1 0 -2.749546 -1.327234 3.446516 14 8 0 -4.961301 1.673727 2.636612 15 1 0 -5.903386 1.833733 2.471806 16 6 0 -6.250784 -1.769341 -0.317186 17 8 0 -6.072067 -1.919506 -1.642576 18 8 0 -7.187811 -2.321605 0.216690 19 6 0 -5.242428 -1.078494 -2.465980 20 1 0 -4.201811 -1.404650 -2.434094 21 1 0 -5.645764 -1.197351 -3.473796 22 1 0 -5.318791 -0.028590 -2.169284 23 6 0 -0.349788 1.463275 -0.862388 24 6 0 0.880701 -0.518141 -0.196693 25 6 0 0.466984 -1.048935 -1.579457 26 6 0 -1.021385 -0.721320 -1.887364 27 6 0 -1.514039 0.483976 -1.056433 28 1 0 0.057016 1.711772 -1.856515 29 1 0 0.559019 -2.142746 -1.563767 30 1 0 -1.035893 -0.443628 -2.946562 31 1 0 -2.351504 0.984496 -1.546578 32 1 0 0.310749 -1.042484 0.578102 33 8 0 0.677263 0.876642 -0.057161 34 8 0 2.243620 -0.817296 0.129581 35 8 0 1.259639 -0.479224 -2.612777 36 1 0 2.081569 -1.008448 -2.659316 37 8 0 -1.868144 -1.839886 -1.733382 38 1 0 -2.249023 -1.798721 -0.836713 39 6 0 -0.840822 2.765280 -0.198421 40 8 0 0.035849 3.669557 0.250376 41 8 0 -2.026879 3.009876 -0.126710 42 6 0 1.465750 3.557898 0.116739 43 1 0 1.746788 3.153794 -0.860152 44 1 0 1.833528 4.581983 0.200093 45 1 0 1.878488 2.943025 0.917568 46 6 0 4.256950 0.140551 0.991357 47 6 0 6.000863 -1.144752 -0.004124 48 6 0 5.592551 -0.395687 -1.292166 49 6 0 4.071429 -0.408202 -1.486146 50 6 0 3.301025 0.093970 -0.213455 51 1 0 4.916126 1.003191 0.865741 52 1 0 6.053747 -0.912152 -2.146005 53 1 0 3.850260 0.260382 -2.322706 54 1 0 2.888071 1.084589 -0.383473 55 1 0 6.102343 -2.218029 -0.198984 56 8 0 5.034395 -1.060047 1.030302 57 8 0 7.235285 -0.585476 0.392053 58 1 0 7.491549 -0.988688 1.236659 59 8 0 5.984027 0.967463 -1.255644 60 1 0 6.849455 0.990337 -0.810519 61 8 0 3.646324 -1.721547 -1.859630 62 1 0 3.169859 -2.073398 -1.083805 63 6 0 3.489021 0.423700 2.289462 64 8 0 3.216668 -0.512692 3.209189 65 8 0 3.132669 1.565503 2.487218 66 6 0 3.347510 -1.931817 3.008589 67 1 0 4.383111 -2.247408 3.144994 68 1 0 2.716986 -2.377838 3.780243 69 1 0 2.992740 -2.222878 2.020714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816940 0.0490293 0.0470521 Leave Link 202 at Wed Mar 26 12:05:53 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 5224.7889515173 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 Wed Mar 26 12:05:53 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 12:05:55 2014, MaxMem= 1048576000 cpu: 11.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 26 12:05:55 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_Geom3-195725/Gau-10214.chk" B after Tr= 0.000014 -0.000046 -0.000015 Rot= 1.000000 0.000000 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 Wed Mar 26 12:05:56 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= 820000000 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= -2172.16319814103 DIIS: error= 1.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319814103 IErMin= 1 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=6.29D-05 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 E= -2172.16319852521 Delta-E= -0.000000384180 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16319852521 IErMin= 2 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.105D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.42D-05 DE=-3.84D-07 OVMax= 3.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.06D+00 E= -2172.16319852477 Delta-E= 0.000000000438 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16319852521 IErMin= 2 ErrMin= 1.77D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-09 BMatP= 4.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.636D+00 0.410D+00 Coeff: -0.457D-01 0.636D+00 0.410D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.22D-05 DE= 4.38D-10 OVMax= 2.39D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.53D-08 CP: 1.00D+00 1.08D+00 4.61D-01 E= -2172.16319853123 Delta-E= -0.000000006458 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16319853123 IErMin= 4 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 4.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.225D+00 0.230D+00 0.564D+00 Coeff: -0.184D-01 0.225D+00 0.230D+00 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=4.58D-06 DE=-6.46D-09 OVMax= 6.56D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.08D+00 5.01D-01 6.33D-01 E= -2172.16319853131 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16319853131 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.706D-01 0.996D-01 0.364D+00 0.472D+00 Coeff: -0.641D-02 0.706D-01 0.996D-01 0.364D+00 0.472D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.44D-06 DE=-8.64D-11 OVMax= 2.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.08D+00 5.12D-01 7.20D-01 6.28D-01 E= -2172.16319853140 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16319853140 IErMin= 6 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-03 0.439D-02 0.187D-01 0.106D+00 0.222D+00 0.649D+00 Coeff: -0.709D-03 0.439D-02 0.187D-01 0.106D+00 0.222D+00 0.649D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=2.95D-07 DE=-9.09D-11 OVMax= 4.48D-07 SCF Done: E(RB3LYP) = -2172.16319853 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0087 KE= 2.153504733247D+03 PE=-1.553754690571D+04 EE= 5.987090022412D+03 Leave Link 502 at Wed Mar 26 12:07:13 2014, MaxMem= 1048576000 cpu: 611.8 (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 Wed Mar 26 12:07:13 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 Wed Mar 26 12:07:13 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 Wed Mar 26 12:07:52 2014, MaxMem= 1048576000 cpu: 310.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.70959403D+00-4.39666369D-01 3.06219203D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001385 -0.000000199 0.000002943 2 6 -0.000000858 0.000003550 -0.000004149 3 6 0.000001976 -0.000003870 0.000001480 4 6 -0.000001401 0.000000843 -0.000001075 5 6 -0.000000595 -0.000000270 0.000001213 6 1 -0.000000724 0.000001498 -0.000000032 7 1 -0.000001171 0.000000457 0.000000086 8 1 -0.000000233 -0.000001200 0.000000545 9 1 -0.000000547 -0.000000581 -0.000001158 10 8 -0.000002218 -0.000002514 -0.000003524 11 8 -0.000003443 -0.000002524 0.000008253 12 8 0.000001462 0.000003211 -0.000000453 13 1 -0.000001220 0.000000201 0.000001171 14 8 0.000001921 -0.000000106 -0.000002848 15 1 -0.000000215 0.000000191 -0.000001004 16 6 -0.000001376 0.000007938 -0.000007021 17 8 0.000000565 -0.000005003 0.000002426 18 8 0.000002259 -0.000005377 0.000002097 19 6 0.000001987 -0.000001157 0.000002249 20 1 0.000001998 -0.000002929 0.000002679 21 1 -0.000000144 -0.000003511 0.000002026 22 1 0.000000239 -0.000001785 0.000000408 23 6 0.000001332 -0.000004325 -0.000004036 24 6 -0.000006083 0.000005722 -0.000005043 25 6 -0.000009214 -0.000008433 0.000005706 26 6 0.000006637 -0.000011032 -0.000001943 27 6 -0.000001971 0.000008289 -0.000006076 28 1 -0.000001237 -0.000000858 -0.000001183 29 1 0.000003141 0.000000457 -0.000000793 30 1 -0.000000517 -0.000002963 -0.000000722 31 1 0.000000351 -0.000001153 0.000001571 32 1 0.000002517 0.000001500 0.000000925 33 8 -0.000000573 -0.000002033 0.000001402 34 8 0.000007964 -0.000001715 0.000005421 35 8 0.000001606 0.000009418 -0.000001857 36 1 -0.000000593 -0.000009042 -0.000000986 37 8 0.000001559 0.000002933 -0.000001095 38 1 0.000000610 -0.000001053 0.000000245 39 6 0.000002304 -0.000002653 -0.000004922 40 8 -0.000002107 0.000005871 0.000001364 41 8 -0.000002384 -0.000001546 0.000001327 42 6 0.000001957 -0.000000636 -0.000004991 43 1 -0.000000737 -0.000000228 0.000000832 44 1 -0.000001068 0.000000837 -0.000002074 45 1 -0.000000531 -0.000001233 -0.000000188 46 6 -0.000002964 0.000002393 0.000006228 47 6 0.000001233 0.000002449 0.000002341 48 6 -0.000004417 -0.000002082 0.000002531 49 6 0.000014309 -0.000000902 -0.000002660 50 6 -0.000013186 0.000005686 0.000010072 51 1 -0.000001505 0.000000718 -0.000002906 52 1 -0.000000532 0.000002595 -0.000000380 53 1 -0.000001751 -0.000001160 -0.000003622 54 1 0.000001067 0.000000400 0.000000628 55 1 -0.000000311 0.000000604 0.000002855 56 8 0.000003111 0.000002213 -0.000004156 57 8 -0.000001269 -0.000000524 0.000000656 58 1 0.000000382 0.000001784 0.000002274 59 8 0.000002646 0.000002824 -0.000000492 60 1 -0.000001616 0.000000146 -0.000001502 61 8 0.000005876 0.000002999 -0.000007128 62 1 -0.000005181 -0.000004187 0.000007704 63 6 -0.000000850 -0.000005990 -0.000006023 64 8 0.000000211 0.000001261 0.000002974 65 8 0.000001519 0.000005081 -0.000002052 66 6 -0.000003361 0.000006665 -0.000000313 67 1 0.000001651 0.000001001 0.000001031 68 1 0.000000816 0.000002170 0.000001268 69 1 0.000001513 0.000000867 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014309 RMS 0.000003556 Leave Link 716 at Wed Mar 26 12:07:52 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 0.000016017 RMS 0.000002694 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 = .26943D-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 6 DE= -2.37D-08 DEPred=-2.55D-08 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.10D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 Eigenvalues --- 0.00195 0.00308 0.00349 0.00502 0.00510 Eigenvalues --- 0.00552 0.00662 0.00709 0.00856 0.00898 Eigenvalues --- 0.01007 0.01108 0.01135 0.01169 0.01174 Eigenvalues --- 0.01223 0.01271 0.01297 0.01329 0.01394 Eigenvalues --- 0.01414 0.01447 0.01465 0.01507 0.01539 Eigenvalues --- 0.01615 0.01740 0.01938 0.02318 0.02329 Eigenvalues --- 0.02477 0.02654 0.02826 0.02949 0.03267 Eigenvalues --- 0.03456 0.03660 0.04315 0.04399 0.04487 Eigenvalues --- 0.04592 0.04605 0.04714 0.04752 0.04825 Eigenvalues --- 0.04998 0.05158 0.05204 0.05231 0.05278 Eigenvalues --- 0.05640 0.05718 0.05899 0.06035 0.06051 Eigenvalues --- 0.06234 0.06511 0.06587 0.06594 0.06699 Eigenvalues --- 0.06807 0.07038 0.07092 0.07151 0.07344 Eigenvalues --- 0.07445 0.07794 0.08030 0.08128 0.08779 Eigenvalues --- 0.09246 0.09359 0.09977 0.10022 0.10038 Eigenvalues --- 0.10537 0.10719 0.10725 0.10732 0.11253 Eigenvalues --- 0.11604 0.12602 0.13116 0.13861 0.14683 Eigenvalues --- 0.15786 0.15891 0.15956 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16037 0.16072 0.16506 0.16756 0.16899 Eigenvalues --- 0.17258 0.17662 0.18395 0.19175 0.19421 Eigenvalues --- 0.19504 0.19792 0.20179 0.20370 0.20581 Eigenvalues --- 0.23425 0.23729 0.24059 0.24900 0.24985 Eigenvalues --- 0.24991 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25358 0.25955 0.26414 0.26441 Eigenvalues --- 0.27305 0.27652 0.27883 0.27983 0.28323 Eigenvalues --- 0.28558 0.28856 0.28939 0.30298 0.31460 Eigenvalues --- 0.31524 0.32028 0.33315 0.33393 0.33761 Eigenvalues --- 0.33905 0.33915 0.34185 0.34190 0.34233 Eigenvalues --- 0.34293 0.34367 0.34394 0.34427 0.34569 Eigenvalues --- 0.34591 0.34599 0.34610 0.34652 0.34674 Eigenvalues --- 0.34704 0.34816 0.34913 0.35367 0.35482 Eigenvalues --- 0.37045 0.37435 0.38276 0.38500 0.39504 Eigenvalues --- 0.39585 0.39722 0.39945 0.40438 0.40651 Eigenvalues --- 0.40900 0.41108 0.41218 0.41964 0.42658 Eigenvalues --- 0.42822 0.43781 0.43834 0.47513 0.49603 Eigenvalues --- 0.51435 0.51822 0.52350 0.52611 0.52777 Eigenvalues --- 0.53353 0.53443 0.53524 0.54495 0.56615 Eigenvalues --- 0.57205 0.58810 0.62874 0.98532 0.98812 Eigenvalues --- 0.99191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.82428056D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.18D-07 SmlDif= 1.00D-05 RMS Error= 0.6923043965D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.64365 0.24005 0.04492 0.04839 0.02299 Iteration 1 RMS(Cart)= 0.00020434 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.10D-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 2.53882 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57811 0.00000 0.00000 0.00000 0.00000 2.57811 R3 2.85489 0.00000 0.00000 -0.00001 -0.00001 2.85488 R4 2.87815 0.00000 0.00000 0.00001 0.00001 2.87816 R5 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74169 R7 2.62430 0.00000 0.00000 0.00000 0.00000 2.62430 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.67894 0.00000 0.00000 0.00000 0.00000 2.67894 R11 2.83658 0.00000 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0.00000 0.00002 -0.00004 -0.00001 -3.04075 D78 1.10457 0.00000 0.00003 -0.00003 0.00000 1.10457 D79 3.12820 0.00000 0.00005 -0.00005 0.00000 3.12820 D80 1.08291 0.00000 0.00005 -0.00007 -0.00003 1.08289 D81 -1.05496 0.00000 0.00006 -0.00007 -0.00001 -1.05498 D82 0.46753 0.00000 -0.00005 0.00000 -0.00005 0.46748 D83 -1.65776 0.00000 -0.00007 0.00002 -0.00005 -1.65780 D84 2.66708 0.00001 -0.00006 0.00004 -0.00003 2.66706 D85 1.57437 0.00000 0.00002 0.00008 0.00010 1.57447 D86 -2.64800 0.00001 0.00003 0.00007 0.00010 -2.64790 D87 -0.62599 0.00000 0.00003 0.00005 0.00008 -0.62590 D88 0.40190 0.00000 0.00002 0.00001 0.00003 0.40193 D89 2.44780 0.00000 0.00002 0.00002 0.00004 2.44784 D90 -1.80186 0.00000 0.00001 0.00002 0.00003 -1.80183 D91 2.45703 0.00000 0.00002 0.00003 0.00005 2.45708 D92 -1.78026 0.00000 0.00002 0.00004 0.00006 -1.78020 D93 0.25327 0.00000 0.00001 0.00004 0.00006 0.25332 D94 -1.73525 0.00000 0.00002 0.00003 0.00004 -1.73520 D95 0.31066 0.00000 0.00001 0.00004 0.00005 0.31071 D96 2.34418 0.00000 0.00001 0.00004 0.00005 2.34423 D97 1.45725 0.00000 0.00005 0.00008 0.00013 1.45738 D98 -2.69038 0.00000 0.00006 0.00006 0.00012 -2.69026 D99 -0.64700 0.00000 0.00005 0.00008 0.00013 -0.64687 D100 -1.45934 0.00000 -0.00003 0.00001 -0.00002 -1.45936 D101 0.58473 0.00000 -0.00003 0.00000 -0.00003 0.58470 D102 2.70845 0.00000 -0.00003 0.00001 -0.00002 2.70843 D103 2.81678 0.00000 -0.00002 0.00000 -0.00002 2.81675 D104 -1.42234 0.00000 -0.00003 -0.00001 -0.00004 -1.42238 D105 0.70138 0.00000 -0.00002 0.00000 -0.00003 0.70135 D106 0.75470 0.00000 -0.00002 0.00000 -0.00002 0.75468 D107 2.79877 0.00000 -0.00002 -0.00001 -0.00004 2.79873 D108 -1.36070 0.00000 -0.00002 0.00000 -0.00002 -1.36072 D109 1.66702 0.00000 0.00004 -0.00002 0.00002 1.66703 D110 -0.53375 0.00000 0.00003 -0.00001 0.00002 -0.53373 D111 -2.60818 0.00000 0.00003 -0.00002 0.00002 -2.60816 D112 2.41546 0.00000 -0.00003 0.00001 -0.00002 2.41544 D113 -1.78205 0.00000 -0.00004 0.00000 -0.00003 -1.78208 D114 0.34987 0.00000 -0.00003 0.00002 -0.00001 0.34986 D115 0.04712 0.00000 0.00003 0.00002 0.00005 0.04717 D116 -3.04054 0.00000 0.00002 -0.00012 -0.00010 -3.04063 D117 0.69378 0.00000 -0.00002 -0.00001 -0.00003 0.69376 D118 2.75233 0.00000 -0.00002 0.00000 -0.00002 2.75231 D119 -1.45910 0.00000 -0.00002 0.00000 -0.00002 -1.45912 D120 -2.89166 0.00000 -0.00003 0.00001 -0.00002 -2.89168 D121 1.29755 0.00000 -0.00003 0.00000 -0.00003 1.29752 D122 -0.82281 0.00000 -0.00002 0.00000 -0.00002 -0.82283 D123 1.30710 0.00000 -0.00003 0.00002 -0.00001 1.30708 D124 -0.78688 0.00000 -0.00003 0.00001 -0.00002 -0.78690 D125 -2.90724 0.00000 -0.00002 0.00002 -0.00001 -2.90725 D126 -0.89925 0.00000 -0.00003 0.00000 -0.00003 -0.89928 D127 -2.99323 0.00000 -0.00003 -0.00001 -0.00003 -2.99326 D128 1.16960 0.00000 -0.00002 0.00000 -0.00002 1.16957 D129 1.23687 0.00000 0.00001 0.00000 0.00001 1.23688 D130 -0.82853 0.00000 0.00001 0.00002 0.00003 -0.82850 D131 -2.86898 0.00000 0.00000 0.00002 0.00002 -2.86896 D132 1.82058 0.00000 -0.00002 -0.00002 -0.00004 1.82055 D133 -1.33957 0.00000 -0.00003 -0.00006 -0.00009 -1.33965 D134 -2.43435 0.00000 -0.00001 -0.00004 -0.00005 -2.43441 D135 0.68868 0.00000 -0.00002 -0.00008 -0.00010 0.68858 D136 -0.34323 0.00000 -0.00001 -0.00004 -0.00005 -0.34328 D137 2.77980 0.00000 -0.00002 -0.00008 -0.00009 2.77971 D138 1.49468 0.00000 0.00000 -0.00003 -0.00003 1.49465 D139 -0.57822 0.00000 -0.00001 -0.00002 -0.00003 -0.57825 D140 -2.71078 0.00000 -0.00001 -0.00001 -0.00002 -2.71080 D141 -0.54965 0.00000 -0.00001 0.00000 -0.00002 -0.54966 D142 -2.62254 0.00000 -0.00002 0.00001 -0.00001 -2.62255 D143 1.52808 0.00000 -0.00002 0.00002 0.00000 1.52808 D144 -2.69095 0.00000 0.00000 -0.00003 -0.00003 -2.69098 D145 1.51934 0.00000 -0.00001 -0.00001 -0.00002 1.51932 D146 -0.61322 0.00000 -0.00001 -0.00001 -0.00001 -0.61323 D147 -0.51075 0.00000 0.00001 0.00000 0.00001 -0.51074 D148 -2.61527 0.00000 0.00000 0.00001 0.00002 -2.61525 D149 1.57445 0.00000 -0.00001 0.00004 0.00003 1.57448 D150 3.07059 0.00000 0.00003 -0.00002 0.00002 3.07061 D151 -1.11909 0.00000 0.00003 0.00000 0.00003 -1.11906 D152 0.90770 0.00000 0.00005 -0.00004 0.00001 0.90771 D153 0.90808 0.00000 0.00000 0.00000 0.00000 0.90808 D154 2.99583 0.00000 0.00000 0.00002 0.00002 2.99584 D155 -1.25692 0.00000 0.00001 -0.00002 0.00000 -1.25693 D156 2.97771 0.00000 0.00000 0.00001 0.00001 2.97772 D157 -1.21773 0.00000 0.00000 0.00002 0.00002 -1.21771 D158 0.81271 0.00000 0.00002 -0.00002 0.00000 0.81271 D159 -1.22367 0.00000 0.00001 -0.00002 -0.00001 -1.22368 D160 0.86408 0.00000 0.00001 -0.00001 0.00000 0.86408 D161 2.89452 0.00000 0.00003 -0.00005 -0.00002 2.89450 D162 0.65177 0.00000 0.00001 0.00002 0.00003 0.65179 D163 2.77820 0.00000 0.00001 0.00003 0.00003 2.77823 D164 -1.45213 0.00000 0.00001 0.00000 0.00002 -1.45211 D165 -2.29070 0.00000 0.00002 0.00000 0.00002 -2.29068 D166 -0.23719 0.00000 0.00002 -0.00001 0.00001 -0.23718 D167 1.87026 0.00000 0.00002 -0.00002 0.00000 1.87025 D168 1.92497 0.00000 0.00002 -0.00002 0.00000 1.92498 D169 -2.30470 0.00000 0.00002 -0.00002 0.00000 -2.30471 D170 -0.19725 0.00000 0.00002 -0.00003 -0.00002 -0.19727 D171 -0.14005 0.00000 0.00001 0.00000 0.00002 -0.14003 D172 1.91346 0.00000 0.00002 0.00000 0.00001 1.91347 D173 -2.26228 0.00000 0.00001 -0.00001 0.00000 -2.26228 D174 1.90367 0.00000 -0.00001 0.00004 0.00004 1.90371 D175 -0.27511 0.00000 0.00000 0.00003 0.00003 -0.27508 D176 -2.35517 0.00000 0.00001 0.00003 0.00003 -2.35513 D177 -0.23359 0.00000 -0.00001 -0.00002 -0.00003 -0.23361 D178 2.92688 0.00000 0.00000 0.00002 0.00002 2.92690 D179 1.42856 0.00000 0.00000 0.00001 0.00001 1.42857 D180 -2.78781 0.00000 0.00000 0.00001 0.00001 -2.78780 D181 -0.71492 0.00000 0.00000 0.00001 0.00001 -0.71491 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-8.488789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3643 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5107 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5231 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0945 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4508 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3887 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R9 R(3,6) 1.098 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4176 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5011 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1032 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4325 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0843 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4357 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9693 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9697 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3458 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2116 -DE/DX = 0.0 ! ! R20 R(17,19) 1.44 -DE/DX = 0.0 ! ! R21 R(19,20) 1.091 -DE/DX = 0.0 ! ! R22 R(19,21) 1.092 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0937 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5337 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1025 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4309 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5418 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5378 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0955 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4164 -DE/DX = 0.0 ! ! R31 R(24,34) 1.433 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5548 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4215 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5446 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4113 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0918 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4374 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9787 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9751 -DE/DX = 0.0 ! ! R42 R(39,40) 1.337 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2131 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4405 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0939 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0908 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5387 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0929 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4309 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5346 -DE/DX = 0.0 ! ! R52 R(47,48) 1.545 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0955 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4182 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4119 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5335 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4187 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5702 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0935 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4301 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0866 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9704 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9735 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9761 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3405 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2124 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4392 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0912 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0918 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0893 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.7939 -DE/DX = 0.0 ! ! A2 A(5,1,16) 119.7261 -DE/DX = 0.0 ! ! A3 A(10,1,16) 116.4201 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.6371 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.7738 -DE/DX = 0.0 ! ! A6 A(3,2,11) 109.396 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.2227 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.9491 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.8332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4297 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.505 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.6258 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.9023 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.8511 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.3561 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5068 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.978 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.5428 -DE/DX = 0.0 ! ! A19 A(5,4,7) 108.9104 -DE/DX = 0.0 ! ! A20 A(5,4,14) 113.2871 -DE/DX = 0.0 ! ! A21 A(7,4,14) 109.472 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.0788 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.7228 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.1135 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.1073 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.7377 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.7795 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.0715 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.0733 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.8567 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.0642 -DE/DX = 0.0 ! ! A32 A(16,17,19) 125.0635 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.991 -DE/DX = 0.0 ! ! A34 A(17,19,21) 104.5577 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.4265 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2873 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2216 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.2116 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.0555 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.7506 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.6059 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5721 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.39 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.4188 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.3156 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.9432 -DE/DX = 0.0 ! ! A47 A(25,24,34) 112.8636 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0824 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.5253 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.6474 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.2766 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.9689 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.4248 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.0397 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.7817 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.283 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2973 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.9313 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6888 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.5552 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.6164 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.3707 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.105 -DE/DX = 0.0 ! ! A64 A(11,27,26) 107.8881 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4246 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.9169 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.2641 -DE/DX = 0.0 ! ! A68 A(26,27,31) 111.1527 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.832 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.8616 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.6279 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.5312 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.4552 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.4701 -DE/DX = 0.0 ! ! A75 A(40,39,41) 119.0018 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.5623 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.501 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.7563 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.561 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.165 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.4999 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2055 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.9752 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.4793 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.9191 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.7372 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.6794 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.809 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.56 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5182 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8395 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.559 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.9151 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.5604 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.3252 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.992 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.8062 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.3044 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.5474 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8325 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.4298 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.0022 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.5967 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9841 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0726 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.5531 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8187 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.5861 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6165 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8481 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.3304 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.561 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.6118 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.0908 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.24 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.5795 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.5843 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.3124 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.0949 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.0787 -DE/DX = 0.0 ! ! A121 A(64,66,67) 110.735 -DE/DX = 0.0 ! ! A122 A(64,66,68) 104.585 -DE/DX = 0.0 ! ! A123 A(64,66,69) 111.1178 -DE/DX = 0.0 ! ! A124 A(67,66,68) 109.9745 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.194 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.1053 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.8399 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.4891 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 175.2428 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.4064 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -13.5344 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 169.2944 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 160.2701 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -20.6072 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -22.4369 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 156.6858 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 58.33 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -59.2605 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.4956 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -61.0409 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -178.6314 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.1247 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -178.5517 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 63.8578 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.3861 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 45.4548 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -74.7634 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 164.5235 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -161.5269 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -39.7906 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 78.5145 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.9797 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.0018 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -78.4838 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.6739 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -79.3041 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 38.2104 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -73.5427 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 45.4794 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 162.9938 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 172.3057 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -68.6952 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 54.1466 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.5428 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 161.0281 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -133.9977 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 42.5733 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 103.9251 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -79.504 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 152.1414 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 30.4262 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -91.3373 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 120.5025 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -121.8561 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -0.2003 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -17.7431 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 163.1275 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 84.4014 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -156.6953 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -38.8475 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 171.0812 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 54.1027 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -68.116 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 51.0616 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -65.9169 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 171.8644 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -70.4244 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 172.5971 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 50.3784 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 33.9584 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -85.1503 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 156.1408 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 169.6236 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -13.5124 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -72.0857 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 104.7782 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 47.3545 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -135.7815 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 64.6033 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -52.5831 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -175.0745 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -57.035 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -174.2215 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 63.2871 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 179.2329 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 62.0464 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -60.445 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 26.7874 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -94.9824 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 152.8125 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 90.2048 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -151.719 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -35.8665 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 23.0271 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 140.2486 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -103.2391 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 140.7772 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -102.0012 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 14.5111 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -99.4223 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 17.7992 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 134.3115 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 83.4943 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -154.1475 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -37.0703 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -83.6139 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 33.5026 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 155.1826 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 161.3895 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -81.494 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 40.1861 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 43.2411 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 160.3575 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -77.9624 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 95.513 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -30.5818 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -149.4375 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 138.3956 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -102.1041 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.0462 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 2.6997 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -174.2099 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 39.7509 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 157.6968 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.6003 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -165.6797 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 74.3442 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -47.1435 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 74.891 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -45.0851 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -166.5728 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -51.5232 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -171.4993 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 67.0129 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.8674 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.4711 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.3804 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.3118 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.7515 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.4781 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 39.4586 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.6657 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 159.2709 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.6388 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.1294 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.316 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.4924 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.2607 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.5528 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.1802 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 87.0516 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.135 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -29.2641 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.8437 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 90.2095 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 175.932 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -64.1192 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 52.0075 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 52.0291 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.6482 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.0164 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.6101 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.7708 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.5646 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -70.111 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 49.5082 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 165.8435 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.3435 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.1791 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -83.2007 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -131.2475 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -13.5902 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 107.1578 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 110.2929 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -132.0498 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -11.3019 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -8.0242 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 109.6331 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -129.6189 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 109.0723 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -15.7628 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -134.9411 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.3835 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.6978 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) 81.8505 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -159.7298 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) -40.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 0.001 Angstoms. Leave Link 103 at Wed Mar 26 12:07:52 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 -5.293885 -0.943231 0.509991 2 6 0 -3.210818 0.216789 0.663065 3 6 0 -3.282650 0.046535 2.174867 4 6 0 -4.741365 0.258276 2.619785 5 6 0 -5.680918 -0.477477 1.709252 6 1 0 -2.656415 0.827836 2.625320 7 1 0 -4.847110 -0.142482 3.642126 8 1 0 -6.692012 -0.697259 2.033361 9 1 0 -3.569327 1.213562 0.387732 10 8 0 -4.043323 -0.765488 -0.005525 11 8 0 -1.907849 -0.002597 0.235648 12 8 0 -2.821347 -1.258213 2.482302 13 1 0 -2.749546 -1.327234 3.446516 14 8 0 -4.961301 1.673727 2.636612 15 1 0 -5.903386 1.833733 2.471806 16 6 0 -6.250784 -1.769341 -0.317186 17 8 0 -6.072067 -1.919506 -1.642576 18 8 0 -7.187811 -2.321605 0.216690 19 6 0 -5.242428 -1.078494 -2.465980 20 1 0 -4.201811 -1.404650 -2.434094 21 1 0 -5.645764 -1.197351 -3.473796 22 1 0 -5.318791 -0.028590 -2.169284 23 6 0 -0.349788 1.463275 -0.862388 24 6 0 0.880701 -0.518141 -0.196693 25 6 0 0.466984 -1.048935 -1.579457 26 6 0 -1.021385 -0.721320 -1.887364 27 6 0 -1.514039 0.483976 -1.056433 28 1 0 0.057016 1.711772 -1.856515 29 1 0 0.559019 -2.142746 -1.563767 30 1 0 -1.035893 -0.443628 -2.946562 31 1 0 -2.351504 0.984496 -1.546578 32 1 0 0.310749 -1.042484 0.578102 33 8 0 0.677263 0.876642 -0.057161 34 8 0 2.243620 -0.817296 0.129581 35 8 0 1.259639 -0.479224 -2.612777 36 1 0 2.081569 -1.008448 -2.659316 37 8 0 -1.868144 -1.839886 -1.733382 38 1 0 -2.249023 -1.798721 -0.836713 39 6 0 -0.840822 2.765280 -0.198421 40 8 0 0.035849 3.669557 0.250376 41 8 0 -2.026879 3.009876 -0.126710 42 6 0 1.465750 3.557898 0.116739 43 1 0 1.746788 3.153794 -0.860152 44 1 0 1.833528 4.581983 0.200093 45 1 0 1.878488 2.943025 0.917568 46 6 0 4.256950 0.140551 0.991357 47 6 0 6.000863 -1.144752 -0.004124 48 6 0 5.592551 -0.395687 -1.292166 49 6 0 4.071429 -0.408202 -1.486146 50 6 0 3.301025 0.093970 -0.213455 51 1 0 4.916126 1.003191 0.865741 52 1 0 6.053747 -0.912152 -2.146005 53 1 0 3.850260 0.260382 -2.322706 54 1 0 2.888071 1.084589 -0.383473 55 1 0 6.102343 -2.218029 -0.198984 56 8 0 5.034395 -1.060047 1.030302 57 8 0 7.235285 -0.585476 0.392053 58 1 0 7.491549 -0.988688 1.236659 59 8 0 5.984027 0.967463 -1.255644 60 1 0 6.849455 0.990337 -0.810519 61 8 0 3.646324 -1.721547 -1.859630 62 1 0 3.169859 -2.073398 -1.083805 63 6 0 3.489021 0.423700 2.289462 64 8 0 3.216668 -0.512692 3.209189 65 8 0 3.132669 1.565503 2.487218 66 6 0 3.347510 -1.931817 3.008589 67 1 0 4.383111 -2.247408 3.144994 68 1 0 2.716986 -2.377838 3.780243 69 1 0 2.992740 -2.222878 2.020714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816940 0.0490293 0.0470521 Leave Link 202 at Wed Mar 26 12:07:52 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 -- -19.19903 -19.19874 -19.19861 -19.19335 -19.19027 Alpha occ. eigenvalues -- -19.18855 -19.18798 -19.18629 -19.18486 -19.18247 Alpha occ. eigenvalues -- -19.16508 -19.16124 -19.15649 -19.15491 -19.15337 Alpha occ. eigenvalues -- -19.14228 -19.13988 -19.12899 -10.32911 -10.32906 Alpha occ. eigenvalues -- -10.31989 -10.31417 -10.30726 -10.30630 -10.27594 Alpha occ. eigenvalues -- -10.26938 -10.26871 -10.26819 -10.26664 -10.26486 Alpha occ. eigenvalues -- -10.26004 -10.25488 -10.25242 -10.25108 -10.24994 Alpha occ. eigenvalues -- -10.24797 -10.24316 -10.23720 -10.19737 -1.11578 Alpha occ. eigenvalues -- -1.11177 -1.10797 -1.10003 -1.09637 -1.09162 Alpha occ. eigenvalues -- -1.06256 -1.05416 -1.04414 -1.03855 -1.03410 Alpha occ. eigenvalues -- -1.03095 -1.03085 -1.02572 -1.02397 -1.02307 Alpha occ. eigenvalues -- -1.02051 -1.01149 -0.82072 -0.81405 -0.80224 Alpha occ. eigenvalues -- -0.78509 -0.77244 -0.77116 -0.73710 -0.73357 Alpha occ. eigenvalues -- -0.72584 -0.69504 -0.69385 -0.69058 -0.66786 Alpha occ. eigenvalues -- -0.66287 -0.64635 -0.60860 -0.60151 -0.59681 Alpha occ. eigenvalues -- -0.58425 -0.57740 -0.57226 -0.56739 -0.56283 Alpha occ. eigenvalues -- -0.55555 -0.54955 -0.54485 -0.54272 -0.53356 Alpha occ. eigenvalues -- -0.52746 -0.51926 -0.51449 -0.51205 -0.51040 Alpha occ. eigenvalues -- -0.50279 -0.49876 -0.49158 -0.48728 -0.48665 Alpha occ. eigenvalues -- -0.48054 -0.47701 -0.47564 -0.46903 -0.46411 Alpha occ. eigenvalues -- -0.46334 -0.46135 -0.45609 -0.45028 -0.44537 Alpha occ. eigenvalues -- -0.43801 -0.43665 -0.43065 -0.42800 -0.42415 Alpha occ. eigenvalues -- -0.42229 -0.42140 -0.41413 -0.41190 -0.40489 Alpha occ. eigenvalues -- -0.40122 -0.39702 -0.39406 -0.38973 -0.38161 Alpha occ. eigenvalues -- -0.37575 -0.37111 -0.36573 -0.36369 -0.35872 Alpha occ. eigenvalues -- -0.35608 -0.35144 -0.34844 -0.33940 -0.33691 Alpha occ. eigenvalues -- -0.33372 -0.33103 -0.32810 -0.32354 -0.31219 Alpha occ. eigenvalues -- -0.30818 -0.30234 -0.30059 -0.29693 -0.29475 Alpha occ. eigenvalues -- -0.29367 -0.28990 -0.28738 -0.28590 -0.27934 Alpha occ. eigenvalues -- -0.27548 -0.27427 -0.26716 -0.25657 -0.24475 Alpha virt. eigenvalues -- -0.04354 -0.00853 -0.00491 0.03583 0.04397 Alpha virt. eigenvalues -- 0.04783 0.06551 0.06772 0.07503 0.08329 Alpha virt. eigenvalues -- 0.08711 0.09014 0.09845 0.10037 0.10333 Alpha virt. eigenvalues -- 0.10676 0.11405 0.11490 0.11716 0.11917 Alpha virt. eigenvalues -- 0.12207 0.12547 0.13422 0.13645 0.13841 Alpha virt. eigenvalues -- 0.14301 0.14640 0.14722 0.15277 0.15365 Alpha virt. eigenvalues -- 0.15564 0.15925 0.16048 0.16268 0.16521 Alpha virt. eigenvalues -- 0.17151 0.17556 0.17726 0.18334 0.18513 Alpha virt. eigenvalues -- 0.18770 0.19113 0.19556 0.19710 0.20009 Alpha virt. eigenvalues -- 0.20253 0.20378 0.20568 0.20967 0.21877 Alpha virt. eigenvalues -- 0.22123 0.22624 0.23465 0.23855 0.24261 Alpha virt. eigenvalues -- 0.24839 0.25183 0.25587 0.27228 0.27391 Alpha virt. eigenvalues -- 0.28616 0.29629 0.31327 0.31751 0.31972 Alpha virt. eigenvalues -- 0.32678 0.33399 0.34263 0.35435 0.36729 Alpha virt. eigenvalues -- 0.37085 0.39237 0.39444 0.41686 0.42768 Alpha virt. eigenvalues -- 0.45614 0.48140 0.48446 0.48565 0.49213 Alpha virt. eigenvalues -- 0.50433 0.50702 0.51160 0.51473 0.52355 Alpha virt. eigenvalues -- 0.52492 0.53442 0.53711 0.54055 0.54396 Alpha virt. eigenvalues -- 0.54867 0.55503 0.55808 0.56360 0.56965 Alpha virt. eigenvalues -- 0.57561 0.57970 0.58107 0.58515 0.58832 Alpha virt. eigenvalues -- 0.59389 0.59583 0.59954 0.60202 0.60675 Alpha virt. eigenvalues -- 0.61457 0.61769 0.62046 0.62707 0.63690 Alpha virt. eigenvalues -- 0.63887 0.64526 0.65464 0.65713 0.66023 Alpha virt. eigenvalues -- 0.66661 0.67297 0.67488 0.67746 0.68907 Alpha virt. eigenvalues -- 0.69595 0.69930 0.70808 0.71216 0.71949 Alpha virt. eigenvalues -- 0.72288 0.73085 0.73539 0.74416 0.74614 Alpha virt. eigenvalues -- 0.75840 0.77082 0.77191 0.78477 0.78712 Alpha virt. eigenvalues -- 0.79139 0.79615 0.79806 0.80146 0.81036 Alpha virt. eigenvalues -- 0.81230 0.81506 0.81806 0.82443 0.83292 Alpha virt. eigenvalues -- 0.83589 0.84207 0.84798 0.85046 0.85177 Alpha virt. eigenvalues -- 0.85600 0.85999 0.86056 0.86657 0.86851 Alpha virt. eigenvalues -- 0.87329 0.87593 0.88114 0.88432 0.88879 Alpha virt. eigenvalues -- 0.89377 0.89589 0.89845 0.90970 0.91137 Alpha virt. eigenvalues -- 0.91626 0.93219 0.93683 0.93863 0.94869 Alpha virt. eigenvalues -- 0.95241 0.95673 0.96122 0.96639 0.97065 Alpha virt. eigenvalues -- 0.98165 0.98554 0.98762 0.99587 0.99983 Alpha virt. eigenvalues -- 1.00169 1.00653 1.00904 1.01538 1.02015 Alpha virt. eigenvalues -- 1.03074 1.03577 1.03790 1.04430 1.05167 Alpha virt. eigenvalues -- 1.06273 1.07104 1.07485 1.07772 1.08808 Alpha virt. eigenvalues -- 1.08913 1.09525 1.10114 1.11235 1.11683 Alpha virt. eigenvalues -- 1.12331 1.12409 1.13134 1.14178 1.14463 Alpha virt. eigenvalues -- 1.15087 1.16159 1.17308 1.17421 1.18336 Alpha virt. eigenvalues -- 1.18931 1.19015 1.20158 1.21628 1.22315 Alpha virt. eigenvalues -- 1.23735 1.24792 1.24987 1.25575 1.26626 Alpha virt. eigenvalues -- 1.27069 1.27425 1.27791 1.30259 1.30486 Alpha virt. eigenvalues -- 1.32298 1.32833 1.33242 1.34032 1.34805 Alpha virt. eigenvalues -- 1.35601 1.36069 1.36593 1.37301 1.38124 Alpha virt. eigenvalues -- 1.38542 1.39287 1.40059 1.40796 1.41373 Alpha virt. eigenvalues -- 1.42741 1.44146 1.44910 1.45313 1.45557 Alpha virt. eigenvalues -- 1.46158 1.47159 1.48191 1.48761 1.49475 Alpha virt. eigenvalues -- 1.51362 1.51578 1.52443 1.52985 1.53144 Alpha virt. eigenvalues -- 1.54116 1.54325 1.55559 1.56729 1.57815 Alpha virt. eigenvalues -- 1.58869 1.59096 1.60963 1.61800 1.62295 Alpha virt. eigenvalues -- 1.62416 1.63246 1.63783 1.64339 1.65408 Alpha virt. eigenvalues -- 1.66208 1.67006 1.67198 1.67904 1.68905 Alpha virt. eigenvalues -- 1.69632 1.70331 1.70739 1.71253 1.72154 Alpha virt. eigenvalues -- 1.72461 1.73079 1.74020 1.74305 1.74724 Alpha virt. eigenvalues -- 1.74881 1.75719 1.76471 1.76626 1.77083 Alpha virt. eigenvalues -- 1.77465 1.77957 1.79066 1.79428 1.79790 Alpha virt. eigenvalues -- 1.80425 1.80841 1.82271 1.82642 1.82770 Alpha virt. eigenvalues -- 1.83849 1.84313 1.85083 1.85765 1.86347 Alpha virt. eigenvalues -- 1.86919 1.87581 1.87632 1.88282 1.88654 Alpha virt. eigenvalues -- 1.89086 1.89753 1.90636 1.91606 1.92181 Alpha virt. eigenvalues -- 1.92819 1.92993 1.93337 1.93962 1.94414 Alpha virt. eigenvalues -- 1.94957 1.95872 1.96501 1.96764 1.97291 Alpha virt. eigenvalues -- 1.98879 1.99617 1.99900 2.00088 2.00754 Alpha virt. eigenvalues -- 2.01287 2.01662 2.03200 2.04057 2.04617 Alpha virt. eigenvalues -- 2.05220 2.05754 2.06203 2.07084 2.07367 Alpha virt. eigenvalues -- 2.07993 2.08251 2.08917 2.09718 2.10530 Alpha virt. eigenvalues -- 2.10955 2.11474 2.12246 2.12807 2.13506 Alpha virt. eigenvalues -- 2.13759 2.14571 2.14881 2.17033 2.17153 Alpha virt. eigenvalues -- 2.18043 2.19308 2.19404 2.19735 2.20796 Alpha virt. eigenvalues -- 2.21615 2.21773 2.22494 2.23423 2.24267 Alpha virt. eigenvalues -- 2.24877 2.25929 2.26318 2.27381 2.27925 Alpha virt. eigenvalues -- 2.28474 2.29250 2.30199 2.31039 2.31770 Alpha virt. eigenvalues -- 2.31955 2.34338 2.36244 2.36462 2.37338 Alpha virt. eigenvalues -- 2.38240 2.38835 2.39275 2.39843 2.41327 Alpha virt. eigenvalues -- 2.45168 2.45325 2.45945 2.46603 2.48318 Alpha virt. eigenvalues -- 2.48530 2.49747 2.50399 2.50888 2.52310 Alpha virt. eigenvalues -- 2.52939 2.53618 2.54623 2.54854 2.55445 Alpha virt. eigenvalues -- 2.55778 2.56348 2.56563 2.57368 2.58662 Alpha virt. eigenvalues -- 2.59705 2.60377 2.61204 2.62256 2.63086 Alpha virt. eigenvalues -- 2.64409 2.64479 2.65300 2.65670 2.66774 Alpha virt. eigenvalues -- 2.67264 2.67654 2.67850 2.68804 2.71094 Alpha virt. eigenvalues -- 2.72140 2.73126 2.74844 2.77448 2.78465 Alpha virt. eigenvalues -- 2.79455 2.80407 2.80658 2.83037 2.83995 Alpha virt. eigenvalues -- 2.85381 2.86880 2.88649 2.89861 2.90272 Alpha virt. eigenvalues -- 2.90876 2.91803 2.93696 2.94832 2.96444 Alpha virt. eigenvalues -- 2.97042 2.98420 2.99362 3.00136 3.01687 Alpha virt. eigenvalues -- 3.04400 3.07955 3.08237 3.08706 3.10458 Alpha virt. eigenvalues -- 3.11658 3.12835 3.19334 3.19528 3.20403 Alpha virt. eigenvalues -- 3.27019 3.69796 3.74690 3.83108 3.87520 Alpha virt. eigenvalues -- 3.89518 3.91252 3.93192 3.93614 3.95718 Alpha virt. eigenvalues -- 4.01123 4.02726 4.05058 4.11036 4.14727 Alpha virt. eigenvalues -- 4.18595 4.20925 4.27161 4.27906 4.29480 Alpha virt. eigenvalues -- 4.30285 4.30752 4.35268 4.35535 4.38750 Alpha virt. eigenvalues -- 4.39165 4.39456 4.44513 4.48824 4.52760 Alpha virt. eigenvalues -- 4.55049 4.56953 4.59875 4.61175 4.64735 Alpha virt. eigenvalues -- 4.68640 4.69926 4.76507 4.91895 4.94622 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.324125 2 C 0.379198 3 C 0.059624 4 C 0.097804 5 C -0.231600 6 H 0.167667 7 H 0.125090 8 H 0.176183 9 H 0.195873 10 O -0.559203 11 O -0.524018 12 O -0.623458 13 H 0.402380 14 O -0.624733 15 H 0.397475 16 C 0.566774 17 O -0.444886 18 O -0.446184 19 C -0.233807 20 H 0.197514 21 H 0.168715 22 H 0.150701 23 C 0.034450 24 C 0.393533 25 C 0.026268 26 C 0.147953 27 C 0.032843 28 H 0.180193 29 H 0.146976 30 H 0.164786 31 H 0.174901 32 H 0.167536 33 O -0.521479 34 O -0.561365 35 O -0.666699 36 H 0.439171 37 O -0.641135 38 H 0.426122 39 C 0.634524 40 O -0.434130 41 O -0.458009 42 C -0.245719 43 H 0.154690 44 H 0.174052 45 H 0.225032 46 C 0.006671 47 C 0.330589 48 C 0.073827 49 C 0.096665 50 C 0.107335 51 H 0.191641 52 H 0.151828 53 H 0.167818 54 H 0.193928 55 H 0.148346 56 O -0.517046 57 O -0.634419 58 H 0.410042 59 O -0.644904 60 H 0.425198 61 O -0.660851 62 H 0.423029 63 C 0.617485 64 O -0.440144 65 O -0.458271 66 C -0.211877 67 H 0.163049 68 H 0.168513 69 H 0.175813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324125 2 C 0.575071 3 C 0.227291 4 C 0.222894 5 C -0.055417 10 O -0.559203 11 O -0.524018 12 O -0.221078 14 O -0.227258 16 C 0.566774 17 O -0.444886 18 O -0.446184 19 C 0.283123 23 C 0.214644 24 C 0.561069 25 C 0.173244 26 C 0.312740 27 C 0.207744 33 O -0.521479 34 O -0.561365 35 O -0.227527 37 O -0.215012 39 C 0.634524 40 O -0.434130 41 O -0.458009 42 C 0.308055 46 C 0.198312 47 C 0.478935 48 C 0.225655 49 C 0.264484 50 C 0.301264 56 O -0.517046 57 O -0.224377 59 O -0.219706 61 O -0.237822 63 C 0.617485 64 O -0.440144 65 O -0.458271 66 C 0.295498 Electronic spatial extent (au): = 23111.2440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8871 Y= -1.1175 Z= 0.7783 Tot= 7.0205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.5286 YY= -237.9220 ZZ= -218.3192 XY= -31.8855 XZ= 0.1528 YZ= -17.9124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3947 YY= -12.9987 ZZ= 6.6041 XY= -31.8855 XZ= 0.1528 YZ= -17.9124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 457.9137 YYY= 32.3955 ZZZ= -63.6694 XYY= 136.3103 XXY= 126.0208 XXZ= 71.6594 XZZ= -59.5980 YZZ= -19.0685 YYZ= -28.5534 XYZ= -17.1833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21625.6170 YYYY= -3355.2162 ZZZZ= -3642.8276 XXXY= -2223.3842 XXXZ= 323.1882 YYYX= -430.3050 YYYZ= -279.7219 ZZZX= 56.4438 ZZZY= -365.9221 XXYY= -4515.6829 XXZZ= -3877.1325 YYZZ= -1193.7226 XXYZ= -192.5280 YYXZ= 83.4212 ZZXY= -189.5352 N-N= 5.224788951517D+03 E-N=-1.553754691541D+04 KE= 2.153504733247D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 12:07:53 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP35\FOpt\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\26-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster3_bbb_AM1_BOMD_S0_MxPts 500_StpSz27500_Micro0 B3LYP_631g2_Opt_S0_NoSymm_input0454.dat, no prev ious checkpoint file, 04/02/2014\\0,1\C,-5.2938853035,-0.943230941,0.5 099914795\C,-3.2108175634,0.2167888529,0.6630648768\C,-3.2826496153,0. 0465350133,2.1748674222\C,-4.7413650395,0.2582758057,2.6197847844\C,-5 .6809183455,-0.4774766892,1.7092518554\H,-2.6564153342,0.8278358355,2. 6253200891\H,-4.8471103847,-0.1424822195,3.6421255044\H,-6.6920124437, -0.6972586355,2.033360558\H,-3.5693273496,1.2135619265,0.3877316587\O, -4.0433232491,-0.7654882207,-0.0055253713\O,-1.907849248,-0.0025974788 ,0.235648302\O,-2.8213469602,-1.2582129452,2.482302199\H,-2.7495459993 ,-1.3272336256,3.4465162611\O,-4.961300571,1.6737265452,2.636611902\H, -5.9033863513,1.8337331252,2.4718063513\C,-6.250784309,-1.769340681,-0 .3171864446\O,-6.0720673387,-1.9195060795,-1.6425756784\O,-7.187811317 3,-2.3216052536,0.2166903425\C,-5.2424277019,-1.0784939661,-2.46598011 34\H,-4.2018110214,-1.4046504871,-2.4340941992\H,-5.6457636752,-1.1973 50849,-3.4737955411\H,-5.318790554,-0.0285898108,-2.1692842935\C,-0.34 97881311,1.4632748939,-0.8623881001\C,0.8807005419,-0.5181408142,-0.19 66927896\C,0.4669844312,-1.0489347402,-1.5794571631\C,-1.0213851476,-0 .7213202553,-1.8873635917\C,-1.5140391735,0.4839756291,-1.0564327671\H ,0.0570163585,1.7117721166,-1.8565146895\H,0.5590188078,-2.1427460314, -1.5637669007\H,-1.0358931373,-0.4436278072,-2.9465617491\H,-2.3515037 852,0.9844963607,-1.5465780586\H,0.310748974,-1.0424836365,0.578102416 2\O,0.677263274,0.8766421254,-0.0571608897\O,2.2436203328,-0.817296250 9,0.1295806484\O,1.2596387975,-0.4792241976,-2.6127769796\H,2.08156929 39,-1.0084478464,-2.6593155851\O,-1.8681438563,-1.839886073,-1.7333822 633\H,-2.2490234295,-1.7987214217,-0.8367131271\C,-0.8408215087,2.7652 797234,-0.1984209386\O,0.0358489429,3.6695573755,0.2503756001\O,-2.026 8794995,3.0098763733,-0.1267100435\C,1.4657498955,3.5578984737,0.11673 94989\H,1.7467875421,3.153793848,-0.8601521246\H,1.8335284182,4.581983 4976,0.2000930677\H,1.8784877837,2.9430249996,0.9175679317\C,4.2569500 926,0.140551169,0.9913574283\C,6.0008630023,-1.1447518984,-0.004123853 2\C,5.5925506132,-0.3956866536,-1.2921661461\C,4.0714292704,-0.4082017 408,-1.4861464651\C,3.3010252413,0.0939700139,-0.2134552739\H,4.916125 6779,1.0031909305,0.8657407848\H,6.0537468757,-0.9121524386,-2.1460047 494\H,3.8502595487,0.2603820681,-2.3227058669\H,2.8880712154,1.0845894 998,-0.3834730834\H,6.1023428693,-2.218028693,-0.1989842838\O,5.034394 5927,-1.0600467372,1.0303021776\O,7.2352848982,-0.5854761187,0.3920534 426\H,7.4915486315,-0.9886882173,1.2366594085\O,5.9840268508,0.9674632 715,-1.2556443905\H,6.8494552848,0.9903369004,-0.8105187806\O,3.646323 6272,-1.7215468319,-1.8596304326\H,3.1698587983,-2.0733981915,-1.08380 48548\C,3.4890206666,0.4237000597,2.2894620749\O,3.2166682206,-0.51269 19488,3.209189411\O,3.1326690198,1.5655028186,2.4872178702\C,3.3475104 492,-1.9318170331,3.0085892933\H,4.383111296,-2.2474079735,3.144994106 2\H,2.7169862898,-2.3778383976,3.7802430315\H,2.9927399182,-2.22287842 16,2.0207138047\\Version=ES64L-G09RevD.01\HF=-2172.1631985\RMSD=4.396e -09\RMSF=3.556e-06\Dipole=2.709594,-0.4396664,0.3062192\Quadrupole=4.7 542737,-9.6642483,4.9099747,-23.7060996,0.1135707,-13.3173959\PG=C01 [ X(C21H30O18)]\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Leave Link 9999 at Wed Mar 26 12:07:53 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 1 hours 48 minutes 43.1 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 26 12:07:53 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 Wed Mar 26 12:07:53 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom3-195725/Gau-10214.chk" ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0454.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2938853035,-0.943230941,0.5099914795 C,0,-3.2108175634,0.2167888529,0.6630648768 C,0,-3.2826496153,0.0465350133,2.1748674222 C,0,-4.7413650395,0.2582758057,2.6197847844 C,0,-5.6809183455,-0.4774766892,1.7092518554 H,0,-2.6564153342,0.8278358355,2.6253200891 H,0,-4.8471103847,-0.1424822195,3.6421255044 H,0,-6.6920124437,-0.6972586355,2.033360558 H,0,-3.5693273496,1.2135619265,0.3877316587 O,0,-4.0433232491,-0.7654882207,-0.0055253713 O,0,-1.907849248,-0.0025974788,0.235648302 O,0,-2.8213469602,-1.2582129452,2.482302199 H,0,-2.7495459993,-1.3272336256,3.4465162611 O,0,-4.961300571,1.6737265452,2.636611902 H,0,-5.9033863513,1.8337331252,2.4718063513 C,0,-6.250784309,-1.769340681,-0.3171864446 O,0,-6.0720673387,-1.9195060795,-1.6425756784 O,0,-7.1878113173,-2.3216052536,0.2166903425 C,0,-5.2424277019,-1.0784939661,-2.4659801134 H,0,-4.2018110214,-1.4046504871,-2.4340941992 H,0,-5.6457636752,-1.197350849,-3.4737955411 H,0,-5.318790554,-0.0285898108,-2.1692842935 C,0,-0.3497881311,1.4632748939,-0.8623881001 C,0,0.8807005419,-0.5181408142,-0.1966927896 C,0,0.4669844312,-1.0489347402,-1.5794571631 C,0,-1.0213851476,-0.7213202553,-1.8873635917 C,0,-1.5140391735,0.4839756291,-1.0564327671 H,0,0.0570163585,1.7117721166,-1.8565146895 H,0,0.5590188078,-2.1427460314,-1.5637669007 H,0,-1.0358931373,-0.4436278072,-2.9465617491 H,0,-2.3515037852,0.9844963607,-1.5465780586 H,0,0.310748974,-1.0424836365,0.5781024162 O,0,0.677263274,0.8766421254,-0.0571608897 O,0,2.2436203328,-0.8172962509,0.1295806484 O,0,1.2596387975,-0.4792241976,-2.6127769796 H,0,2.0815692939,-1.0084478464,-2.6593155851 O,0,-1.8681438563,-1.839886073,-1.7333822633 H,0,-2.2490234295,-1.7987214217,-0.8367131271 C,0,-0.8408215087,2.7652797234,-0.1984209386 O,0,0.0358489429,3.6695573755,0.2503756001 O,0,-2.0268794995,3.0098763733,-0.1267100435 C,0,1.4657498955,3.5578984737,0.1167394989 H,0,1.7467875421,3.153793848,-0.8601521246 H,0,1.8335284182,4.5819834976,0.2000930677 H,0,1.8784877837,2.9430249996,0.9175679317 C,0,4.2569500926,0.140551169,0.9913574283 C,0,6.0008630023,-1.1447518984,-0.0041238532 C,0,5.5925506132,-0.3956866536,-1.2921661461 C,0,4.0714292704,-0.4082017408,-1.4861464651 C,0,3.3010252413,0.0939700139,-0.2134552739 H,0,4.9161256779,1.0031909305,0.8657407848 H,0,6.0537468757,-0.9121524386,-2.1460047494 H,0,3.8502595487,0.2603820681,-2.3227058669 H,0,2.8880712154,1.0845894998,-0.3834730834 H,0,6.1023428693,-2.218028693,-0.1989842838 O,0,5.0343945927,-1.0600467372,1.0303021776 O,0,7.2352848982,-0.5854761187,0.3920534426 H,0,7.4915486315,-0.9886882173,1.2366594085 O,0,5.9840268508,0.9674632715,-1.2556443905 H,0,6.8494552848,0.9903369004,-0.8105187806 O,0,3.6463236272,-1.7215468319,-1.8596304326 H,0,3.1698587983,-2.0733981915,-1.0838048548 C,0,3.4890206666,0.4237000597,2.2894620749 O,0,3.2166682206,-0.5126919488,3.209189411 O,0,3.1326690198,1.5655028186,2.4872178702 C,0,3.3475104492,-1.9318170331,3.0085892933 H,0,4.383111296,-2.2474079735,3.1449941062 H,0,2.7169862898,-2.3778383976,3.7802430315 H,0,2.9927399182,-2.2228784216,2.0207138047 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 Wed Mar 26 12:07:53 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3643 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5107 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5231 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0945 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4508 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.098 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4176 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5011 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1032 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4325 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4357 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9693 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9697 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3458 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2116 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.44 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.092 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5337 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1025 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4309 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5418 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5378 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0955 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4164 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.433 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5548 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0978 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4215 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5446 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0951 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4113 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0918 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4374 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9787 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9751 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.337 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2131 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4405 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0939 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0913 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0908 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5387 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0929 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4309 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5346 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.545 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0955 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4182 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4119 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5335 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0993 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4187 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5702 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0935 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4301 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0866 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9704 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9735 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.9761 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3405 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2124 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.4392 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0912 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0918 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.7939 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 119.7261 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 116.4201 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 109.6371 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 110.7738 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 109.396 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.2227 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 111.9491 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.8332 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.4297 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.505 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 107.6258 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.9023 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.8511 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 112.3561 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.5068 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.978 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.5428 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 108.9104 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 113.2871 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 109.472 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.0788 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.7228 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.1135 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 116.1073 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.7377 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.7795 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.0715 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 121.0733 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.8567 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.0642 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 125.0635 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.991 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 104.5577 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.4265 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.2873 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2216 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.2116 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.0555 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 110.7506 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.6059 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.5721 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 108.39 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.4188 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.3156 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.9432 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 112.8636 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.0824 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.5253 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.6474 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.2766 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.9689 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.4248 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.0397 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 107.7817 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.283 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.2973 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 104.9313 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.6888 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.5552 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.6164 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.3707 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.105 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 107.8881 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.4246 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 108.9169 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.2641 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 111.1527 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.832 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 120.8616 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.6279 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.5312 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 120.4552 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.4701 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 119.0018 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 124.5623 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 111.501 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 104.7563 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.561 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.165 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.4999 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.2055 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.9752 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.4793 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 110.9191 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.7372 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 104.6794 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 113.809 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.56 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.5182 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 105.8395 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.559 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.9151 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 111.5604 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 111.3252 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.992 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 111.8062 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.3044 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 106.5474 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.8325 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 112.4298 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 107.0022 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 109.5967 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.9841 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 111.0726 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 107.5531 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 106.8187 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.5861 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.6165 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.8481 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.3304 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.561 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 113.6118 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 108.0908 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 106.24 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.5795 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.5843 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 117.3124 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.0949 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 125.0787 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 110.735 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 104.585 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 111.1178 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 109.9745 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 110.194 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.1053 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -1.8399 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.4891 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 175.2428 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -1.4064 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -13.5344 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 169.2944 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 160.2701 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -20.6072 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -22.4369 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 156.6858 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 58.33 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -59.2605 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.4956 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -61.0409 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -178.6314 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.1247 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -178.5517 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 63.8578 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -57.3861 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 45.4548 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -74.7634 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 164.5235 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -161.5269 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -39.7906 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 78.5145 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 44.9797 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 164.0018 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -78.4838 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 161.6739 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -79.3041 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 38.2104 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -73.5427 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 45.4794 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 162.9938 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 172.3057 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -68.6952 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 54.1466 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -15.5428 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 161.0281 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -133.9977 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 42.5733 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 103.9251 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -79.504 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 152.1414 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 30.4262 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -91.3373 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 120.5025 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -121.8561 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -0.2003 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -17.7431 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 163.1275 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 84.4014 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -156.6953 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -38.8475 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 171.0812 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 54.1027 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -68.116 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 51.0616 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -65.9169 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 171.8644 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -70.4244 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 172.5971 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 50.3784 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 33.9584 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -85.1503 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 156.1408 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 169.6236 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -13.5124 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -72.0857 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 104.7782 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 47.3545 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -135.7815 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 64.6033 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -52.5831 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -175.0745 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -57.035 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -174.2215 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 63.2871 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 179.2329 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 62.0464 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -60.445 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 26.7874 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -94.9824 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 152.8125 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 90.2048 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -151.719 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -35.8665 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 23.0271 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 140.2486 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -103.2391 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 140.7772 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -102.0012 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 14.5111 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -99.4223 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 17.7992 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 134.3115 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 83.4943 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -154.1475 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -37.0703 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -83.6139 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 33.5026 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 155.1826 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 161.3895 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -81.494 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 40.1861 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 43.2411 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 160.3575 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -77.9624 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 95.513 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -30.5818 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -149.4375 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 138.3956 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -102.1041 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 20.0462 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 2.6997 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) -174.2099 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 39.7509 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 157.6968 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -83.6003 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -165.6797 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 74.3442 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -47.1435 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 74.891 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -45.0851 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -166.5728 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -51.5232 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) -171.4993 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 67.0129 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 70.8674 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -47.4711 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) -164.3804 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 104.3118 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -76.7515 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -139.4781 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 39.4586 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -19.6657 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 159.2709 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 85.6388 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -33.1294 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -155.316 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -31.4924 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -150.2607 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 87.5528 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -154.1802 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 87.0516 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -35.135 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -29.2641 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -149.8437 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 90.2095 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 175.932 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) -64.1192 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) 52.0075 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 52.0291 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 171.6482 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -72.0164 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 170.6101 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -69.7708 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 46.5646 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -70.111 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 49.5082 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 165.8435 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 37.3435 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) 159.1791 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) -83.2007 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -131.2475 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -13.5902 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 107.1578 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 110.2929 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -132.0498 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -11.3019 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) -8.0242 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 109.6331 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -129.6189 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 109.0723 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -15.7628 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -134.9411 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -13.3835 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 167.6978 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) 81.8505 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -159.7298 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) -40.9621 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 Wed Mar 26 12:07:53 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 -5.293885 -0.943231 0.509991 2 6 0 -3.210818 0.216789 0.663065 3 6 0 -3.282650 0.046535 2.174867 4 6 0 -4.741365 0.258276 2.619785 5 6 0 -5.680918 -0.477477 1.709252 6 1 0 -2.656415 0.827836 2.625320 7 1 0 -4.847110 -0.142482 3.642126 8 1 0 -6.692012 -0.697259 2.033361 9 1 0 -3.569327 1.213562 0.387732 10 8 0 -4.043323 -0.765488 -0.005525 11 8 0 -1.907849 -0.002597 0.235648 12 8 0 -2.821347 -1.258213 2.482302 13 1 0 -2.749546 -1.327234 3.446516 14 8 0 -4.961301 1.673727 2.636612 15 1 0 -5.903386 1.833733 2.471806 16 6 0 -6.250784 -1.769341 -0.317186 17 8 0 -6.072067 -1.919506 -1.642576 18 8 0 -7.187811 -2.321605 0.216690 19 6 0 -5.242428 -1.078494 -2.465980 20 1 0 -4.201811 -1.404650 -2.434094 21 1 0 -5.645764 -1.197351 -3.473796 22 1 0 -5.318791 -0.028590 -2.169284 23 6 0 -0.349788 1.463275 -0.862388 24 6 0 0.880701 -0.518141 -0.196693 25 6 0 0.466984 -1.048935 -1.579457 26 6 0 -1.021385 -0.721320 -1.887364 27 6 0 -1.514039 0.483976 -1.056433 28 1 0 0.057016 1.711772 -1.856515 29 1 0 0.559019 -2.142746 -1.563767 30 1 0 -1.035893 -0.443628 -2.946562 31 1 0 -2.351504 0.984496 -1.546578 32 1 0 0.310749 -1.042484 0.578102 33 8 0 0.677263 0.876642 -0.057161 34 8 0 2.243620 -0.817296 0.129581 35 8 0 1.259639 -0.479224 -2.612777 36 1 0 2.081569 -1.008448 -2.659316 37 8 0 -1.868144 -1.839886 -1.733382 38 1 0 -2.249023 -1.798721 -0.836713 39 6 0 -0.840822 2.765280 -0.198421 40 8 0 0.035849 3.669557 0.250376 41 8 0 -2.026879 3.009876 -0.126710 42 6 0 1.465750 3.557898 0.116739 43 1 0 1.746788 3.153794 -0.860152 44 1 0 1.833528 4.581983 0.200093 45 1 0 1.878488 2.943025 0.917568 46 6 0 4.256950 0.140551 0.991357 47 6 0 6.000863 -1.144752 -0.004124 48 6 0 5.592551 -0.395687 -1.292166 49 6 0 4.071429 -0.408202 -1.486146 50 6 0 3.301025 0.093970 -0.213455 51 1 0 4.916126 1.003191 0.865741 52 1 0 6.053747 -0.912152 -2.146005 53 1 0 3.850260 0.260382 -2.322706 54 1 0 2.888071 1.084589 -0.383473 55 1 0 6.102343 -2.218029 -0.198984 56 8 0 5.034395 -1.060047 1.030302 57 8 0 7.235285 -0.585476 0.392053 58 1 0 7.491549 -0.988688 1.236659 59 8 0 5.984027 0.967463 -1.255644 60 1 0 6.849455 0.990337 -0.810519 61 8 0 3.646324 -1.721547 -1.859630 62 1 0 3.169859 -2.073398 -1.083805 63 6 0 3.489021 0.423700 2.289462 64 8 0 3.216668 -0.512692 3.209189 65 8 0 3.132669 1.565503 2.487218 66 6 0 3.347510 -1.931817 3.008589 67 1 0 4.383111 -2.247408 3.144994 68 1 0 2.716986 -2.377838 3.780243 69 1 0 2.992740 -2.222878 2.020714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1816940 0.0490293 0.0470521 Leave Link 202 at Wed Mar 26 12:07:53 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 5224.7889515173 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 Wed Mar 26 12:07:53 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= 1.03D-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= 623 623 623 625 625 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Wed Mar 26 12:07:55 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 Wed Mar 26 12:07:55 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_Geom3-195725/Gau-10214.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 Wed Mar 26 12:07:56 2014, MaxMem= 1048576000 cpu: 9.5 (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= 820000000 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= -2172.16319853141 DIIS: error= 2.10D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16319853141 IErMin= 1 ErrMin= 2.10D-08 ErrMax= 2.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=3.71D-07 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -2172.16319853 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0087 KE= 2.153504740730D+03 PE=-1.553754692289D+04 EE= 5.987090032116D+03 Leave Link 502 at Wed Mar 26 12:08:13 2014, MaxMem= 1048576000 cpu: 136.9 (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 Wed Mar 26 12:08:13 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 Wed Mar 26 12:08:15 2014, MaxMem= 1048576000 cpu: 12.1 (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 Wed Mar 26 12:08:15 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 Wed Mar 26 12:18:01 2014, MaxMem= 1048576000 cpu: 4682.3 (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= 820000000 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= 1.85D+02 4.90D+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 1.25D+00. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.34D-01 4.58D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.53D-03 3.12D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 2.85D-06 8.65D-05. 178 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.81D-09 2.64D-06. 12 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.30D-12 1.02D-07. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 1.93D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1231 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.53 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 Wed Mar 26 13:00:54 2014, MaxMem= 1048576000 cpu: 20535.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19903 -19.19874 -19.19861 -19.19335 -19.19027 Alpha occ. eigenvalues -- -19.18855 -19.18798 -19.18629 -19.18486 -19.18247 Alpha occ. eigenvalues -- -19.16508 -19.16124 -19.15649 -19.15491 -19.15337 Alpha occ. eigenvalues -- -19.14228 -19.13988 -19.12899 -10.32911 -10.32906 Alpha occ. eigenvalues -- -10.31989 -10.31417 -10.30726 -10.30630 -10.27594 Alpha occ. eigenvalues -- -10.26938 -10.26871 -10.26820 -10.26664 -10.26486 Alpha occ. eigenvalues -- -10.26004 -10.25488 -10.25242 -10.25108 -10.24994 Alpha occ. eigenvalues -- -10.24797 -10.24317 -10.23720 -10.19737 -1.11578 Alpha occ. eigenvalues -- -1.11177 -1.10797 -1.10003 -1.09637 -1.09162 Alpha occ. eigenvalues -- -1.06256 -1.05416 -1.04414 -1.03855 -1.03410 Alpha occ. eigenvalues -- -1.03095 -1.03085 -1.02572 -1.02397 -1.02307 Alpha occ. eigenvalues -- -1.02051 -1.01149 -0.82072 -0.81405 -0.80224 Alpha occ. eigenvalues -- -0.78509 -0.77244 -0.77116 -0.73710 -0.73357 Alpha occ. eigenvalues -- -0.72584 -0.69504 -0.69385 -0.69058 -0.66786 Alpha occ. eigenvalues -- -0.66287 -0.64635 -0.60860 -0.60151 -0.59681 Alpha occ. eigenvalues -- -0.58425 -0.57740 -0.57226 -0.56739 -0.56283 Alpha occ. eigenvalues -- -0.55555 -0.54955 -0.54485 -0.54272 -0.53356 Alpha occ. eigenvalues -- -0.52746 -0.51926 -0.51449 -0.51205 -0.51040 Alpha occ. eigenvalues -- -0.50279 -0.49876 -0.49158 -0.48728 -0.48665 Alpha occ. eigenvalues -- -0.48054 -0.47701 -0.47564 -0.46903 -0.46411 Alpha occ. eigenvalues -- -0.46334 -0.46135 -0.45609 -0.45028 -0.44537 Alpha occ. eigenvalues -- -0.43801 -0.43665 -0.43065 -0.42800 -0.42415 Alpha occ. eigenvalues -- -0.42229 -0.42140 -0.41413 -0.41190 -0.40489 Alpha occ. eigenvalues -- -0.40122 -0.39702 -0.39406 -0.38973 -0.38161 Alpha occ. eigenvalues -- -0.37575 -0.37111 -0.36573 -0.36369 -0.35872 Alpha occ. eigenvalues -- -0.35608 -0.35144 -0.34844 -0.33940 -0.33691 Alpha occ. eigenvalues -- -0.33372 -0.33103 -0.32810 -0.32354 -0.31219 Alpha occ. eigenvalues -- -0.30818 -0.30234 -0.30059 -0.29693 -0.29475 Alpha occ. eigenvalues -- -0.29367 -0.28990 -0.28738 -0.28590 -0.27934 Alpha occ. eigenvalues -- -0.27548 -0.27427 -0.26716 -0.25657 -0.24475 Alpha virt. eigenvalues -- -0.04354 -0.00853 -0.00491 0.03583 0.04397 Alpha virt. eigenvalues -- 0.04783 0.06551 0.06772 0.07503 0.08329 Alpha virt. eigenvalues -- 0.08711 0.09014 0.09845 0.10037 0.10333 Alpha virt. eigenvalues -- 0.10676 0.11405 0.11490 0.11716 0.11917 Alpha virt. eigenvalues -- 0.12207 0.12547 0.13422 0.13645 0.13841 Alpha virt. eigenvalues -- 0.14301 0.14640 0.14722 0.15277 0.15365 Alpha virt. eigenvalues -- 0.15564 0.15925 0.16048 0.16268 0.16521 Alpha virt. eigenvalues -- 0.17151 0.17556 0.17726 0.18334 0.18513 Alpha virt. eigenvalues -- 0.18770 0.19113 0.19556 0.19710 0.20009 Alpha virt. eigenvalues -- 0.20253 0.20378 0.20568 0.20967 0.21877 Alpha virt. eigenvalues -- 0.22123 0.22624 0.23465 0.23855 0.24261 Alpha virt. eigenvalues -- 0.24839 0.25183 0.25587 0.27228 0.27391 Alpha virt. eigenvalues -- 0.28616 0.29629 0.31327 0.31751 0.31972 Alpha virt. eigenvalues -- 0.32678 0.33399 0.34263 0.35435 0.36729 Alpha virt. eigenvalues -- 0.37085 0.39238 0.39444 0.41686 0.42768 Alpha virt. eigenvalues -- 0.45615 0.48140 0.48446 0.48565 0.49213 Alpha virt. eigenvalues -- 0.50433 0.50702 0.51160 0.51473 0.52355 Alpha virt. eigenvalues -- 0.52492 0.53442 0.53711 0.54055 0.54396 Alpha virt. eigenvalues -- 0.54867 0.55503 0.55808 0.56360 0.56965 Alpha virt. eigenvalues -- 0.57561 0.57970 0.58107 0.58515 0.58832 Alpha virt. eigenvalues -- 0.59389 0.59583 0.59954 0.60202 0.60675 Alpha virt. eigenvalues -- 0.61457 0.61769 0.62046 0.62707 0.63690 Alpha virt. eigenvalues -- 0.63887 0.64526 0.65464 0.65713 0.66023 Alpha virt. eigenvalues -- 0.66661 0.67297 0.67488 0.67746 0.68907 Alpha virt. eigenvalues -- 0.69595 0.69930 0.70808 0.71216 0.71949 Alpha virt. eigenvalues -- 0.72288 0.73085 0.73539 0.74416 0.74614 Alpha virt. eigenvalues -- 0.75840 0.77082 0.77191 0.78477 0.78712 Alpha virt. eigenvalues -- 0.79139 0.79615 0.79806 0.80146 0.81036 Alpha virt. eigenvalues -- 0.81230 0.81506 0.81806 0.82443 0.83292 Alpha virt. eigenvalues -- 0.83589 0.84207 0.84798 0.85046 0.85177 Alpha virt. eigenvalues -- 0.85600 0.85999 0.86056 0.86657 0.86851 Alpha virt. eigenvalues -- 0.87329 0.87593 0.88114 0.88432 0.88879 Alpha virt. eigenvalues -- 0.89377 0.89589 0.89845 0.90970 0.91137 Alpha virt. eigenvalues -- 0.91626 0.93219 0.93683 0.93863 0.94869 Alpha virt. eigenvalues -- 0.95241 0.95673 0.96122 0.96639 0.97065 Alpha virt. eigenvalues -- 0.98165 0.98554 0.98762 0.99587 0.99983 Alpha virt. eigenvalues -- 1.00169 1.00653 1.00904 1.01538 1.02015 Alpha virt. eigenvalues -- 1.03074 1.03577 1.03790 1.04430 1.05167 Alpha virt. eigenvalues -- 1.06273 1.07104 1.07485 1.07772 1.08808 Alpha virt. eigenvalues -- 1.08913 1.09525 1.10114 1.11235 1.11683 Alpha virt. eigenvalues -- 1.12331 1.12409 1.13134 1.14178 1.14463 Alpha virt. eigenvalues -- 1.15087 1.16159 1.17308 1.17421 1.18336 Alpha virt. eigenvalues -- 1.18931 1.19015 1.20158 1.21628 1.22315 Alpha virt. eigenvalues -- 1.23735 1.24792 1.24987 1.25575 1.26626 Alpha virt. eigenvalues -- 1.27069 1.27425 1.27791 1.30259 1.30486 Alpha virt. eigenvalues -- 1.32298 1.32833 1.33242 1.34032 1.34805 Alpha virt. eigenvalues -- 1.35601 1.36069 1.36593 1.37301 1.38124 Alpha virt. eigenvalues -- 1.38542 1.39287 1.40059 1.40796 1.41373 Alpha virt. eigenvalues -- 1.42741 1.44146 1.44910 1.45313 1.45557 Alpha virt. eigenvalues -- 1.46158 1.47159 1.48191 1.48761 1.49475 Alpha virt. eigenvalues -- 1.51362 1.51578 1.52443 1.52985 1.53144 Alpha virt. eigenvalues -- 1.54116 1.54325 1.55559 1.56729 1.57815 Alpha virt. eigenvalues -- 1.58869 1.59096 1.60963 1.61800 1.62295 Alpha virt. eigenvalues -- 1.62416 1.63246 1.63783 1.64339 1.65408 Alpha virt. eigenvalues -- 1.66208 1.67006 1.67198 1.67904 1.68905 Alpha virt. eigenvalues -- 1.69632 1.70331 1.70739 1.71253 1.72154 Alpha virt. eigenvalues -- 1.72461 1.73079 1.74020 1.74305 1.74724 Alpha virt. eigenvalues -- 1.74881 1.75719 1.76471 1.76626 1.77083 Alpha virt. eigenvalues -- 1.77465 1.77957 1.79066 1.79428 1.79790 Alpha virt. eigenvalues -- 1.80425 1.80841 1.82271 1.82642 1.82770 Alpha virt. eigenvalues -- 1.83849 1.84313 1.85083 1.85765 1.86347 Alpha virt. eigenvalues -- 1.86919 1.87581 1.87632 1.88282 1.88654 Alpha virt. eigenvalues -- 1.89086 1.89753 1.90636 1.91606 1.92181 Alpha virt. eigenvalues -- 1.92819 1.92993 1.93337 1.93962 1.94414 Alpha virt. eigenvalues -- 1.94957 1.95872 1.96501 1.96764 1.97291 Alpha virt. eigenvalues -- 1.98879 1.99617 1.99900 2.00088 2.00754 Alpha virt. eigenvalues -- 2.01287 2.01662 2.03200 2.04057 2.04617 Alpha virt. eigenvalues -- 2.05220 2.05754 2.06203 2.07084 2.07367 Alpha virt. eigenvalues -- 2.07993 2.08251 2.08917 2.09718 2.10530 Alpha virt. eigenvalues -- 2.10955 2.11474 2.12246 2.12807 2.13506 Alpha virt. eigenvalues -- 2.13759 2.14571 2.14881 2.17033 2.17153 Alpha virt. eigenvalues -- 2.18043 2.19308 2.19404 2.19735 2.20796 Alpha virt. eigenvalues -- 2.21615 2.21773 2.22494 2.23423 2.24267 Alpha virt. eigenvalues -- 2.24877 2.25929 2.26318 2.27381 2.27925 Alpha virt. eigenvalues -- 2.28474 2.29250 2.30199 2.31039 2.31770 Alpha virt. eigenvalues -- 2.31955 2.34338 2.36244 2.36462 2.37338 Alpha virt. eigenvalues -- 2.38240 2.38835 2.39275 2.39843 2.41327 Alpha virt. eigenvalues -- 2.45168 2.45325 2.45945 2.46603 2.48318 Alpha virt. eigenvalues -- 2.48530 2.49747 2.50399 2.50888 2.52310 Alpha virt. eigenvalues -- 2.52939 2.53618 2.54623 2.54854 2.55445 Alpha virt. eigenvalues -- 2.55778 2.56348 2.56563 2.57368 2.58662 Alpha virt. eigenvalues -- 2.59705 2.60377 2.61204 2.62256 2.63086 Alpha virt. eigenvalues -- 2.64409 2.64479 2.65300 2.65670 2.66774 Alpha virt. eigenvalues -- 2.67264 2.67654 2.67850 2.68804 2.71094 Alpha virt. eigenvalues -- 2.72140 2.73126 2.74844 2.77448 2.78465 Alpha virt. eigenvalues -- 2.79455 2.80407 2.80658 2.83037 2.83995 Alpha virt. eigenvalues -- 2.85381 2.86880 2.88649 2.89861 2.90272 Alpha virt. eigenvalues -- 2.90876 2.91803 2.93696 2.94832 2.96444 Alpha virt. eigenvalues -- 2.97042 2.98420 2.99362 3.00136 3.01687 Alpha virt. eigenvalues -- 3.04400 3.07955 3.08237 3.08706 3.10458 Alpha virt. eigenvalues -- 3.11658 3.12835 3.19334 3.19528 3.20403 Alpha virt. eigenvalues -- 3.27019 3.69796 3.74690 3.83108 3.87520 Alpha virt. eigenvalues -- 3.89518 3.91252 3.93192 3.93614 3.95718 Alpha virt. eigenvalues -- 4.01123 4.02726 4.05058 4.11036 4.14727 Alpha virt. eigenvalues -- 4.18595 4.20925 4.27161 4.27906 4.29480 Alpha virt. eigenvalues -- 4.30285 4.30752 4.35268 4.35535 4.38750 Alpha virt. eigenvalues -- 4.39165 4.39456 4.44513 4.48824 4.52760 Alpha virt. eigenvalues -- 4.55049 4.56953 4.59875 4.61175 4.64735 Alpha virt. eigenvalues -- 4.68640 4.69926 4.76507 4.91895 4.94622 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.324124 2 C 0.379199 3 C 0.059624 4 C 0.097804 5 C -0.231597 6 H 0.167667 7 H 0.125090 8 H 0.176183 9 H 0.195873 10 O -0.559205 11 O -0.524018 12 O -0.623458 13 H 0.402380 14 O -0.624733 15 H 0.397475 16 C 0.566775 17 O -0.444885 18 O -0.446185 19 C -0.233807 20 H 0.197514 21 H 0.168715 22 H 0.150701 23 C 0.034451 24 C 0.393533 25 C 0.026269 26 C 0.147954 27 C 0.032843 28 H 0.180193 29 H 0.146976 30 H 0.164786 31 H 0.174901 32 H 0.167536 33 O -0.521479 34 O -0.561366 35 O -0.666699 36 H 0.439171 37 O -0.641135 38 H 0.426122 39 C 0.634524 40 O -0.434129 41 O -0.458010 42 C -0.245719 43 H 0.154690 44 H 0.174052 45 H 0.225032 46 C 0.006671 47 C 0.330589 48 C 0.073828 49 C 0.096664 50 C 0.107335 51 H 0.191641 52 H 0.151828 53 H 0.167819 54 H 0.193929 55 H 0.148346 56 O -0.517045 57 O -0.634419 58 H 0.410042 59 O -0.644904 60 H 0.425198 61 O -0.660851 62 H 0.423029 63 C 0.617485 64 O -0.440144 65 O -0.458270 66 C -0.211877 67 H 0.163049 68 H 0.168513 69 H 0.175813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324124 2 C 0.575072 3 C 0.227291 4 C 0.222894 5 C -0.055414 10 O -0.559205 11 O -0.524018 12 O -0.221078 14 O -0.227259 16 C 0.566775 17 O -0.444885 18 O -0.446185 19 C 0.283123 23 C 0.214644 24 C 0.561069 25 C 0.173244 26 C 0.312740 27 C 0.207744 33 O -0.521479 34 O -0.561366 35 O -0.227528 37 O -0.215012 39 C 0.634524 40 O -0.434129 41 O -0.458010 42 C 0.308055 46 C 0.198312 47 C 0.478935 48 C 0.225656 49 C 0.264483 50 C 0.301264 56 O -0.517045 57 O -0.224377 59 O -0.219706 61 O -0.237822 63 C 0.617485 64 O -0.440144 65 O -0.458270 66 C 0.295498 APT charges: 1 1 C 0.411086 2 C 0.955101 3 C 0.338196 4 C 0.516956 5 C -0.254021 6 H -0.030163 7 H -0.109969 8 H 0.060359 9 H 0.007196 10 O -0.891620 11 O -0.859637 12 O -0.543123 13 H 0.244287 14 O -0.604230 15 H 0.259867 16 C 1.261395 17 O -0.826773 18 O -0.775426 19 C 0.477599 20 H 0.035724 21 H -0.027838 22 H -0.027100 23 C 0.369254 24 C 0.947225 25 C 0.287176 26 C 0.457463 27 C 0.417231 28 H -0.028606 29 H -0.036824 30 H -0.030262 31 H -0.012868 32 H -0.051016 33 O -0.769853 34 O -0.896514 35 O -0.690161 36 H 0.383964 37 O -0.673828 38 H 0.331044 39 C 1.140958 40 O -0.824373 41 O -0.783939 42 C 0.472683 43 H -0.028131 44 H -0.018404 45 H 0.047633 46 C 0.311843 47 C 0.898479 48 C 0.378993 49 C 0.378917 50 C 0.397797 51 H 0.011452 52 H -0.072087 53 H -0.023638 54 H 0.029451 55 H -0.074192 56 O -0.809666 57 O -0.692336 58 H 0.283391 59 O -0.617827 60 H 0.313939 61 O -0.671543 62 H 0.316714 63 C 1.136032 64 O -0.781657 65 O -0.773053 66 C 0.464397 67 H -0.023875 68 H -0.017533 69 H 0.008283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.411086 2 C 0.962297 3 C 0.308033 4 C 0.406987 5 C -0.193662 10 O -0.891620 11 O -0.859637 12 O -0.298836 14 O -0.344362 16 C 1.261395 17 O -0.826773 18 O -0.775426 19 C 0.458385 23 C 0.340649 24 C 0.896209 25 C 0.250352 26 C 0.427200 27 C 0.404363 33 O -0.769853 34 O -0.896514 35 O -0.306197 37 O -0.342784 39 C 1.140958 40 O -0.824373 41 O -0.783939 42 C 0.473781 46 C 0.323296 47 C 0.824287 48 C 0.306905 49 C 0.355279 50 C 0.427247 56 O -0.809666 57 O -0.408945 59 O -0.303888 61 O -0.354829 63 C 1.136032 64 O -0.781657 65 O -0.773053 66 C 0.431271 Electronic spatial extent (au): = 23111.2440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8871 Y= -1.1175 Z= 0.7783 Tot= 7.0205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.5287 YY= -237.9220 ZZ= -218.3191 XY= -31.8855 XZ= 0.1527 YZ= -17.9123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3946 YY= -12.9987 ZZ= 6.6041 XY= -31.8855 XZ= 0.1527 YZ= -17.9123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 457.9140 YYY= 32.3956 ZZZ= -63.6694 XYY= 136.3105 XXY= 126.0213 XXZ= 71.6598 XZZ= -59.5982 YZZ= -19.0684 YYZ= -28.5534 XYZ= -17.1833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21625.6218 YYYY= -3355.2163 ZZZZ= -3642.8279 XXXY= -2223.3873 XXXZ= 323.1865 YYYX= -430.3051 YYYZ= -279.7218 ZZZX= 56.4433 ZZZY= -365.9219 XXYY= -4515.6843 XXZZ= -3877.1313 YYZZ= -1193.7226 XXYZ= -192.5275 YYXZ= 83.4213 ZZXY= -189.5348 N-N= 5.224788951517D+03 E-N=-1.553754692195D+04 KE= 2.153504740730D+03 Exact polarizability: 320.687 8.872 238.234 -11.893 8.183 252.662 Approx polarizability: 395.409 8.976 376.807 -21.449 10.682 376.599 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 26 13:00:55 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 26 13:00:55 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 26 13:00:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 26 13:09:34 2014, MaxMem= 1048576000 cpu: 4141.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.70959627D+00-4.39658318D-01 3.06225556D-01 Polarizability= 3.20687201D+02 8.87231097D+00 2.38233516D+02 -1.18927735D+01 8.18280687D+00 2.52662340D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.1760 -0.0009 -0.0006 0.0003 2.8793 5.8304 Low frequencies --- 8.5973 15.5689 23.0731 Diagonal vibrational polarizability: 862.2248719 382.0228195 353.4708899 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 -- 7.9395 15.5210 23.0582 Red. masses -- 8.1061 6.4713 7.8449 Frc consts -- 0.0003 0.0009 0.0025 IR Inten -- 1.7128 1.2012 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.03 0.03 -0.05 0.00 0.04 0.02 0.07 2 6 0.01 -0.05 0.05 0.02 -0.02 0.02 0.06 -0.01 -0.02 3 6 0.01 -0.15 0.04 0.04 -0.08 0.01 0.13 -0.03 -0.02 4 6 0.02 -0.10 0.05 0.04 -0.12 0.04 0.16 -0.03 0.06 5 6 -0.02 0.03 0.00 0.04 -0.10 0.03 0.10 0.00 0.09 6 1 0.05 -0.21 0.10 0.03 -0.08 0.03 0.17 -0.05 -0.04 7 1 -0.01 -0.17 0.02 0.07 -0.17 0.03 0.21 -0.05 0.06 8 1 -0.04 0.07 -0.03 0.05 -0.13 0.04 0.12 0.01 0.14 9 1 0.06 -0.01 0.12 0.00 -0.02 0.06 0.06 0.00 0.01 10 8 -0.03 0.03 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 11 8 0.01 -0.07 0.04 0.01 0.01 -0.01 0.03 -0.02 -0.08 12 8 -0.06 -0.19 -0.05 0.07 -0.08 -0.04 0.14 -0.04 -0.07 13 1 -0.09 -0.28 -0.06 0.07 -0.12 -0.05 0.19 -0.06 -0.07 14 8 0.10 -0.09 0.17 0.02 -0.13 0.10 0.18 -0.02 0.10 15 1 0.12 -0.02 0.12 0.01 -0.14 0.13 0.18 -0.01 0.13 16 6 -0.09 0.19 -0.08 0.03 -0.03 -0.02 -0.02 0.05 0.10 17 8 -0.06 0.18 -0.08 0.01 0.04 -0.03 -0.07 0.04 0.09 18 8 -0.17 0.27 -0.13 0.05 -0.07 -0.02 -0.01 0.07 0.14 19 6 0.07 0.08 -0.05 -0.03 0.10 0.00 -0.08 0.01 0.06 20 1 0.04 -0.02 0.02 -0.02 0.11 -0.04 -0.08 -0.01 0.03 21 1 0.12 0.09 -0.07 -0.05 0.14 0.00 -0.11 0.00 0.07 22 1 0.16 0.09 -0.08 -0.04 0.08 0.05 -0.05 0.01 0.05 23 6 -0.01 -0.07 0.00 -0.01 0.04 0.01 0.00 0.00 -0.10 24 6 0.02 -0.04 0.03 -0.01 0.03 -0.02 -0.01 0.00 -0.07 25 6 0.01 -0.07 0.05 -0.01 0.05 -0.02 0.01 -0.01 -0.07 26 6 0.01 -0.10 0.05 -0.01 0.07 -0.03 0.01 -0.01 -0.09 27 6 0.00 -0.09 0.03 0.00 0.04 0.00 0.01 -0.01 -0.09 28 1 -0.02 -0.09 -0.01 -0.02 0.06 0.01 0.00 -0.01 -0.09 29 1 0.03 -0.07 0.07 -0.03 0.05 -0.03 0.01 -0.01 -0.07 30 1 -0.01 -0.12 0.05 0.01 0.11 -0.02 0.02 -0.01 -0.09 31 1 -0.01 -0.11 0.02 -0.01 0.05 0.02 -0.01 -0.02 -0.08 32 1 0.03 -0.03 0.05 -0.02 0.03 -0.02 -0.03 0.01 -0.07 33 8 -0.01 -0.04 0.01 0.00 0.03 -0.01 -0.01 0.00 -0.08 34 8 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.02 0.00 -0.05 35 8 0.00 -0.08 0.03 0.01 0.04 -0.01 0.02 -0.01 -0.06 36 1 0.00 -0.07 0.03 -0.01 0.02 -0.02 0.04 0.02 -0.03 37 8 0.02 -0.11 0.09 -0.02 0.07 -0.08 0.01 -0.01 -0.09 38 1 0.03 -0.08 0.09 -0.02 0.03 -0.08 0.03 -0.02 -0.08 39 6 -0.02 -0.05 -0.03 0.00 0.03 0.04 -0.01 0.00 -0.11 40 8 -0.03 -0.04 -0.06 0.01 0.05 -0.01 -0.02 0.00 -0.10 41 8 -0.03 -0.06 -0.04 0.00 0.01 0.11 -0.01 0.00 -0.13 42 6 -0.03 -0.02 -0.06 0.01 0.06 -0.08 -0.02 0.00 -0.06 43 1 -0.03 -0.04 -0.05 -0.04 0.04 -0.09 0.01 -0.01 -0.05 44 1 -0.04 -0.02 -0.08 0.00 0.06 -0.12 -0.02 0.00 -0.06 45 1 -0.02 0.00 -0.04 0.05 0.08 -0.09 -0.04 0.00 -0.05 46 6 0.02 0.05 -0.01 -0.02 0.03 -0.02 -0.06 -0.01 0.05 47 6 0.03 0.06 0.00 -0.06 -0.10 0.07 -0.01 0.04 0.08 48 6 0.00 0.02 -0.01 0.01 -0.13 0.03 0.02 0.06 0.08 49 6 0.00 -0.01 0.00 0.01 -0.06 -0.01 0.03 0.05 0.03 50 6 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.01 51 1 0.00 0.06 -0.04 0.02 0.00 -0.06 -0.07 0.00 0.11 52 1 0.01 0.02 -0.01 0.00 -0.19 0.06 0.06 0.09 0.09 53 1 -0.02 -0.03 -0.01 0.06 -0.07 -0.02 0.05 0.06 0.03 54 1 -0.01 -0.01 -0.02 0.01 -0.01 -0.08 -0.02 0.01 0.02 55 1 0.05 0.06 0.02 -0.11 -0.11 0.11 0.01 0.04 0.06 56 8 0.04 0.06 0.01 -0.06 0.00 0.05 -0.05 0.00 0.05 57 8 0.02 0.10 -0.03 -0.03 -0.15 0.06 -0.04 0.05 0.14 58 1 0.04 0.12 -0.02 -0.07 -0.12 0.08 -0.06 0.03 0.14 59 8 -0.02 0.03 -0.05 0.07 -0.15 -0.02 0.00 0.07 0.13 60 1 -0.02 0.06 -0.06 0.07 -0.18 0.00 -0.02 0.07 0.17 61 8 0.02 -0.02 0.03 -0.05 -0.05 0.00 0.06 0.05 -0.01 62 1 0.04 -0.02 0.05 -0.07 -0.02 0.00 0.04 0.03 -0.03 63 6 0.03 0.06 -0.01 -0.02 0.12 -0.05 -0.13 -0.06 0.03 64 8 0.05 0.07 0.01 -0.07 0.18 0.00 -0.16 -0.09 -0.01 65 8 0.01 0.06 -0.03 0.03 0.15 -0.11 -0.15 -0.07 0.04 66 6 0.08 0.07 0.04 -0.12 0.17 0.07 -0.12 -0.08 -0.05 67 1 0.09 0.10 0.04 -0.13 0.13 0.11 -0.12 -0.07 -0.01 68 1 0.09 0.08 0.06 -0.15 0.23 0.08 -0.15 -0.12 -0.08 69 1 0.07 0.05 0.05 -0.11 0.13 0.08 -0.07 -0.06 -0.07 4 5 6 A A A Frequencies -- 34.4944 42.6355 44.3018 Red. masses -- 5.7761 6.9195 6.0100 Frc consts -- 0.0040 0.0074 0.0069 IR Inten -- 1.5151 1.4982 0.8476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 -0.03 -0.01 -0.01 -0.04 0.00 0.01 -0.05 -0.05 3 6 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.03 0.01 -0.05 4 6 0.00 0.05 -0.01 -0.03 0.05 -0.03 0.04 0.07 -0.04 5 6 -0.02 0.07 -0.01 -0.04 0.05 -0.02 0.01 0.06 -0.01 6 1 0.02 -0.02 -0.02 -0.02 0.00 -0.02 0.05 0.01 -0.08 7 1 -0.02 0.06 -0.01 -0.06 0.09 -0.01 0.03 0.11 -0.02 8 1 -0.03 0.11 -0.01 -0.05 0.08 -0.02 0.00 0.11 0.01 9 1 0.01 -0.03 -0.01 0.01 -0.05 -0.03 0.02 -0.05 -0.08 10 8 -0.02 -0.02 0.01 -0.02 -0.05 0.02 -0.01 -0.06 -0.01 11 8 -0.01 -0.05 -0.01 -0.01 -0.07 0.01 0.00 -0.08 -0.07 12 8 -0.05 -0.02 0.01 -0.07 0.00 0.05 -0.01 0.00 0.00 13 1 -0.06 -0.01 0.01 -0.06 0.04 0.06 -0.01 0.04 0.00 14 8 0.05 0.05 -0.03 0.00 0.06 -0.08 0.09 0.08 -0.10 15 1 0.06 0.08 -0.07 0.00 0.08 -0.07 0.09 0.10 -0.10 16 6 -0.06 0.03 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 8 0.00 -0.11 0.05 -0.05 0.00 0.01 -0.10 0.05 0.03 18 8 -0.13 0.16 0.03 -0.04 0.01 0.02 -0.02 -0.01 0.07 19 6 0.08 -0.25 0.00 -0.06 0.02 0.02 -0.15 0.10 0.03 20 1 0.06 -0.28 0.08 -0.06 0.02 -0.01 -0.15 0.10 -0.04 21 1 0.12 -0.34 -0.01 -0.07 0.04 0.02 -0.20 0.15 0.04 22 1 0.11 -0.21 -0.13 -0.06 0.02 0.04 -0.14 0.08 0.08 23 6 -0.01 -0.01 0.02 0.03 -0.04 0.08 0.00 -0.02 0.02 24 6 0.03 0.00 -0.04 0.02 -0.08 -0.01 0.01 -0.03 -0.01 25 6 0.05 0.05 -0.07 0.00 -0.01 -0.03 0.02 -0.03 -0.02 26 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.04 0.01 -0.07 27 6 0.00 -0.03 0.00 0.01 -0.02 0.04 0.02 -0.03 -0.04 28 1 -0.02 0.01 0.03 0.04 -0.03 0.08 0.01 0.04 0.03 29 1 0.11 0.06 -0.13 -0.01 -0.02 -0.07 -0.01 -0.03 -0.01 30 1 -0.04 -0.03 -0.01 0.01 0.06 0.00 0.09 0.06 -0.06 31 1 0.00 -0.03 0.00 0.02 0.01 0.05 0.02 -0.02 -0.04 32 1 0.04 -0.05 -0.07 0.04 -0.12 -0.02 0.01 -0.04 -0.02 33 8 -0.01 -0.01 0.01 0.01 -0.09 0.07 0.01 -0.03 0.00 34 8 0.04 0.01 -0.05 0.03 -0.08 -0.06 0.01 -0.02 -0.01 35 8 0.00 0.16 -0.04 0.01 0.02 0.00 0.06 -0.07 -0.01 36 1 0.02 0.20 -0.09 0.02 0.02 -0.02 0.05 -0.09 0.01 37 8 0.09 -0.05 0.05 -0.01 0.02 -0.07 0.00 0.03 -0.17 38 1 0.11 -0.04 0.06 -0.01 -0.02 -0.07 0.00 -0.03 -0.17 39 6 -0.04 -0.03 0.04 0.09 -0.05 0.13 -0.04 -0.06 0.07 40 8 -0.05 -0.03 0.08 0.15 -0.02 -0.06 -0.08 -0.09 0.21 41 8 -0.04 -0.05 0.03 0.09 -0.08 0.34 -0.05 -0.07 0.00 42 6 -0.05 0.00 0.07 0.13 -0.04 -0.25 -0.07 -0.04 0.26 43 1 -0.04 0.03 0.07 -0.01 -0.12 -0.26 -0.02 0.06 0.23 44 1 -0.07 0.01 0.10 0.15 -0.03 -0.39 -0.11 -0.03 0.37 45 1 -0.04 -0.01 0.06 0.22 0.03 -0.25 -0.08 -0.10 0.22 46 6 0.01 0.01 -0.01 -0.03 0.02 -0.01 0.01 0.03 -0.03 47 6 -0.03 -0.07 0.00 0.03 0.07 0.03 0.04 0.03 0.03 48 6 0.04 -0.01 0.01 0.04 0.05 0.02 0.02 -0.03 0.00 49 6 0.05 0.08 -0.03 0.04 0.01 -0.02 0.02 -0.06 0.00 50 6 0.03 0.04 -0.02 0.00 -0.03 -0.03 0.01 -0.03 -0.03 51 1 0.04 -0.01 -0.01 -0.06 0.04 -0.01 -0.01 0.03 -0.06 52 1 0.04 -0.01 0.01 0.07 0.05 0.03 0.03 -0.05 0.02 53 1 0.11 0.14 0.00 0.05 0.03 -0.01 0.01 -0.10 -0.03 54 1 0.01 0.04 0.00 -0.05 -0.05 -0.04 0.00 -0.04 -0.06 55 1 -0.10 -0.07 -0.02 0.07 0.07 0.05 0.07 0.03 0.07 56 8 -0.03 -0.01 0.00 0.01 0.05 0.02 0.03 0.04 0.02 57 8 0.01 -0.17 0.02 0.01 0.11 0.06 0.02 0.09 0.02 58 1 -0.04 -0.19 0.03 0.00 0.13 0.07 0.03 0.12 0.03 59 8 0.12 -0.03 0.06 0.00 0.06 0.02 -0.01 -0.02 -0.06 60 1 0.11 -0.10 0.08 -0.02 0.09 0.04 -0.01 0.02 -0.06 61 8 -0.01 0.12 -0.12 0.07 0.02 -0.07 0.04 -0.08 0.04 62 1 -0.01 0.08 -0.14 0.07 -0.02 -0.08 0.04 -0.06 0.05 63 6 0.01 0.04 -0.02 -0.07 0.01 -0.04 0.02 0.06 -0.02 64 8 -0.04 0.05 -0.02 -0.08 0.01 -0.04 0.01 0.08 -0.01 65 8 0.05 0.05 -0.03 -0.11 0.00 -0.05 0.04 0.07 -0.04 66 6 -0.07 0.04 -0.01 -0.02 0.01 -0.02 0.01 0.07 0.02 67 1 -0.08 0.02 0.01 -0.01 0.05 0.02 0.00 0.07 0.03 68 1 -0.10 0.07 -0.03 -0.03 -0.01 -0.04 0.00 0.09 0.02 69 1 -0.05 0.05 -0.02 0.03 -0.01 -0.03 0.01 0.06 0.02 7 8 9 A A A Frequencies -- 55.2598 58.3393 71.8900 Red. masses -- 6.0599 6.0428 6.9240 Frc consts -- 0.0109 0.0121 0.0211 IR Inten -- 1.6513 0.3554 3.9651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.03 0.02 0.00 0.06 -0.03 0.01 2 6 0.02 -0.03 0.05 0.02 0.03 0.05 0.05 -0.06 0.02 3 6 -0.03 0.02 0.05 0.00 0.02 0.04 0.04 0.04 0.03 4 6 -0.04 0.04 0.00 -0.01 -0.01 0.02 0.02 0.04 -0.01 5 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.04 -0.02 6 1 -0.04 0.04 0.04 -0.02 0.02 0.06 0.00 0.09 -0.01 7 1 -0.07 0.08 0.01 -0.02 -0.03 0.01 0.00 0.04 -0.01 8 1 -0.03 0.03 -0.03 0.00 0.00 -0.03 -0.01 0.14 -0.07 9 1 0.01 -0.04 0.01 0.01 0.03 0.05 -0.01 -0.10 -0.03 10 8 0.04 -0.06 0.07 0.04 0.03 0.03 0.10 -0.14 0.08 11 8 0.02 -0.03 0.07 0.03 0.05 0.06 0.05 -0.02 0.02 12 8 -0.03 0.04 0.12 0.01 0.02 0.04 0.08 0.08 0.15 13 1 -0.05 0.08 0.13 0.01 0.01 0.04 0.14 0.19 0.15 14 8 -0.04 0.04 -0.06 -0.02 -0.01 0.05 0.02 0.04 -0.03 15 1 -0.04 0.03 -0.09 -0.02 -0.02 0.04 0.02 0.04 -0.02 16 6 0.04 -0.01 -0.02 0.06 0.01 -0.03 0.04 0.04 -0.03 17 8 -0.01 0.18 -0.05 0.14 -0.06 -0.01 0.14 0.01 -0.02 18 8 0.10 -0.13 -0.04 0.01 0.06 -0.06 -0.04 0.11 -0.10 19 6 -0.02 0.28 0.06 0.16 -0.08 -0.02 0.16 0.04 0.02 20 1 -0.02 0.26 0.00 0.16 -0.08 0.03 0.15 0.01 0.01 21 1 -0.03 0.43 0.05 0.19 -0.12 -0.02 0.17 0.10 0.01 22 1 0.00 0.24 0.20 0.14 -0.07 -0.06 0.18 0.02 0.07 23 6 -0.01 -0.06 -0.01 0.02 0.01 0.01 -0.05 0.04 -0.02 24 6 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0.03 -0.02 0.12 -0.14 0.12 -0.05 43 1 -0.02 -0.02 0.02 0.04 0.03 0.11 -0.16 0.16 -0.07 44 1 -0.06 -0.02 0.02 0.02 -0.02 0.17 -0.19 0.14 -0.03 45 1 -0.06 -0.02 0.02 0.01 -0.05 0.10 -0.07 0.11 -0.09 46 6 0.01 0.02 -0.01 -0.02 0.03 -0.04 -0.01 -0.01 0.00 47 6 -0.01 -0.02 0.00 0.03 0.05 0.03 -0.02 -0.03 0.00 48 6 0.05 0.03 0.01 0.01 -0.04 -0.02 -0.01 -0.03 -0.01 49 6 0.05 0.08 -0.03 0.02 -0.08 -0.03 -0.01 -0.04 0.00 50 6 0.02 0.03 -0.02 0.00 -0.03 -0.06 0.01 0.01 -0.01 51 1 0.02 0.02 0.01 -0.04 0.04 -0.03 -0.01 -0.01 0.04 52 1 0.05 0.05 0.01 0.04 -0.07 0.02 -0.01 -0.04 0.00 53 1 0.08 0.12 -0.01 0.02 -0.11 -0.06 -0.02 -0.07 -0.02 54 1 0.00 0.02 0.00 0.00 -0.03 -0.11 0.04 0.02 -0.03 55 1 -0.06 -0.02 -0.03 0.09 0.04 0.09 -0.03 -0.03 0.00 56 8 -0.01 0.01 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 57 8 0.02 -0.10 0.02 -0.01 0.14 0.03 -0.01 -0.04 -0.01 58 1 -0.02 -0.11 0.03 0.00 0.19 0.05 -0.01 -0.04 -0.01 59 8 0.09 0.02 0.07 -0.03 -0.02 -0.09 -0.01 -0.03 -0.01 60 1 0.08 -0.03 0.09 -0.04 0.03 -0.08 -0.01 -0.03 -0.02 61 8 0.03 0.10 -0.10 0.02 -0.09 0.02 -0.01 -0.05 0.05 62 1 0.05 0.06 -0.11 0.03 -0.07 0.03 -0.03 -0.01 0.06 63 6 -0.02 0.02 -0.03 -0.08 0.01 -0.07 -0.08 -0.05 -0.03 64 8 -0.09 0.01 -0.06 -0.25 -0.02 -0.16 0.03 -0.04 0.01 65 8 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.23 -0.09 -0.09 66 6 -0.09 0.01 -0.06 -0.23 -0.02 -0.18 0.14 -0.04 0.07 67 1 -0.09 0.00 -0.02 -0.24 -0.02 -0.09 0.17 0.05 0.04 68 1 -0.12 0.01 -0.09 -0.30 -0.03 -0.25 0.20 -0.06 0.10 69 1 -0.04 0.02 -0.08 -0.14 0.01 -0.22 0.13 -0.11 0.09 10 11 12 A A A Frequencies -- 74.0892 79.9912 86.8057 Red. masses -- 6.0964 5.4739 7.3163 Frc consts -- 0.0197 0.0206 0.0325 IR Inten -- 6.3185 0.5499 1.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.09 0.02 0.06 -0.01 0.01 2 6 0.00 0.06 0.00 -0.04 0.00 -0.06 0.06 -0.06 0.03 3 6 0.00 0.03 0.00 0.01 0.13 -0.04 0.06 -0.03 0.03 4 6 0.00 -0.02 0.02 0.00 -0.07 0.02 0.05 0.04 -0.01 5 6 0.01 -0.02 0.02 0.02 -0.12 0.04 0.04 0.07 -0.03 6 1 -0.01 0.03 0.01 -0.10 0.27 -0.14 0.07 -0.03 0.02 7 1 0.03 -0.04 0.01 0.10 -0.11 0.01 0.00 0.06 -0.01 8 1 0.03 -0.07 0.03 0.02 -0.11 0.04 0.01 0.15 -0.06 9 1 0.01 0.07 0.02 -0.09 -0.04 -0.14 0.03 -0.07 0.02 10 8 -0.01 0.08 -0.02 0.00 -0.09 0.01 0.09 -0.10 0.06 11 8 0.00 0.04 0.01 -0.03 0.02 -0.05 0.05 -0.04 0.00 12 8 0.03 0.03 -0.03 0.23 0.23 0.07 0.02 -0.03 0.07 13 1 0.04 0.01 -0.03 0.39 0.38 0.07 0.01 0.00 0.08 14 8 -0.04 -0.02 0.05 -0.19 -0.10 0.06 0.13 0.05 -0.05 15 1 -0.04 -0.04 0.06 -0.24 -0.22 0.22 0.14 0.10 -0.04 16 6 0.03 0.00 -0.01 -0.07 0.03 -0.02 0.08 0.01 -0.02 17 8 0.04 -0.01 0.00 -0.10 0.07 -0.03 0.19 -0.04 0.00 18 8 0.04 -0.02 -0.01 -0.13 0.11 -0.05 0.03 0.05 -0.08 19 6 0.04 -0.01 -0.01 0.01 0.00 0.00 0.13 0.05 0.02 20 1 0.04 0.00 0.00 -0.02 -0.08 0.04 0.14 0.08 -0.03 21 1 0.05 -0.04 -0.02 0.04 0.02 -0.02 0.10 0.11 0.03 22 1 0.02 -0.01 -0.04 0.08 0.01 -0.01 0.10 0.03 0.10 23 6 0.04 -0.03 0.01 0.01 -0.02 -0.02 0.00 -0.04 -0.01 24 6 -0.01 -0.07 -0.02 0.00 -0.03 -0.01 -0.06 -0.07 -0.02 25 6 -0.03 -0.02 -0.04 0.01 -0.01 -0.02 -0.05 -0.01 -0.06 26 6 -0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.04 0.01 -0.05 27 6 0.01 0.02 0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 28 1 0.08 -0.05 0.02 0.03 -0.02 -0.01 0.03 -0.06 0.00 29 1 -0.02 -0.02 -0.09 0.02 -0.01 -0.04 -0.04 -0.01 -0.10 30 1 -0.07 -0.03 0.00 0.00 -0.04 -0.03 -0.04 0.04 -0.04 31 1 0.02 0.04 0.00 0.02 0.00 -0.07 -0.04 0.00 0.04 32 1 0.00 -0.10 -0.03 0.00 -0.04 -0.02 -0.08 -0.10 -0.06 33 8 -0.01 -0.08 0.04 -0.01 -0.04 0.00 -0.06 -0.08 0.03 34 8 0.00 -0.08 -0.06 0.00 -0.02 -0.01 -0.07 -0.07 0.00 35 8 -0.04 0.04 -0.02 0.01 0.01 -0.01 -0.05 0.04 -0.03 36 1 -0.03 0.06 -0.05 0.01 0.02 -0.02 -0.04 0.05 -0.04 37 8 -0.03 0.00 0.06 0.01 -0.03 0.00 -0.05 0.01 -0.10 38 1 -0.03 0.04 0.06 0.01 -0.01 0.00 -0.06 -0.03 -0.10 39 6 0.07 -0.01 0.00 0.02 -0.03 0.00 0.03 -0.02 -0.02 40 8 0.08 -0.08 0.10 0.03 -0.05 0.02 0.06 -0.05 -0.02 41 8 0.08 0.05 -0.10 0.02 -0.03 0.02 0.04 0.01 -0.03 42 6 0.08 -0.11 0.15 0.02 -0.05 0.00 0.05 -0.10 0.00 43 1 0.10 -0.05 0.13 0.01 -0.06 0.00 0.05 -0.14 0.02 44 1 0.11 -0.12 0.23 0.03 -0.05 -0.01 0.09 -0.11 -0.03 45 1 0.04 -0.17 0.12 0.03 -0.04 0.01 0.03 -0.09 0.03 46 6 -0.06 0.01 -0.03 0.00 -0.01 0.00 -0.07 -0.05 0.01 47 6 -0.03 0.01 0.01 0.01 0.01 0.00 -0.09 0.02 -0.03 48 6 -0.01 0.01 0.01 0.00 0.01 0.01 -0.11 0.06 -0.01 49 6 0.00 0.01 -0.04 0.00 0.01 0.00 -0.11 0.05 0.00 50 6 -0.04 -0.03 -0.04 -0.01 -0.01 0.01 -0.10 -0.03 0.04 51 1 -0.08 0.02 -0.02 0.00 -0.01 -0.02 -0.05 -0.08 -0.04 52 1 0.02 0.01 0.02 0.01 0.02 0.00 -0.11 0.10 -0.03 53 1 0.03 0.05 -0.02 0.00 0.02 0.01 -0.13 0.08 0.04 54 1 -0.08 -0.05 -0.04 -0.01 -0.01 0.01 -0.13 -0.04 0.08 55 1 -0.05 0.01 0.02 0.03 0.01 0.00 -0.03 0.03 -0.08 56 8 -0.04 0.03 0.01 0.00 -0.01 0.00 -0.11 -0.07 -0.04 57 8 -0.03 -0.01 0.02 0.00 0.03 0.02 -0.12 0.07 0.01 58 1 -0.04 -0.01 0.03 0.00 0.03 0.02 -0.10 0.03 -0.02 59 8 -0.01 0.01 0.03 0.00 0.02 0.01 -0.14 0.07 0.02 60 1 -0.02 0.01 0.04 0.00 0.02 0.01 -0.13 0.08 0.02 61 8 0.00 0.03 -0.11 0.01 0.01 -0.02 -0.09 0.06 -0.06 62 1 0.00 -0.01 -0.12 0.01 0.00 -0.02 -0.06 0.01 -0.07 63 6 -0.11 0.02 -0.06 0.04 0.02 0.02 0.05 0.03 0.07 64 8 0.02 0.07 0.04 0.03 0.02 0.02 0.07 0.07 0.11 65 8 -0.28 -0.01 -0.17 0.10 0.03 0.04 0.18 0.07 0.08 66 6 0.19 0.07 0.17 -0.04 0.02 0.00 -0.11 0.06 0.08 67 1 0.23 0.21 0.17 -0.05 -0.03 -0.01 -0.13 -0.06 0.01 68 1 0.26 0.07 0.22 -0.05 0.03 0.00 -0.11 0.12 0.12 69 1 0.20 -0.06 0.20 -0.05 0.05 0.00 -0.20 0.12 0.10 13 14 15 A A A Frequencies -- 96.5974 97.2218 101.6025 Red. masses -- 8.1039 6.8450 8.0924 Frc consts -- 0.0446 0.0381 0.0492 IR Inten -- 0.3147 1.0880 6.4012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.02 0.00 0.01 0.01 0.04 0.08 -0.03 2 6 0.02 -0.08 -0.01 0.00 0.02 0.00 0.03 0.10 -0.06 3 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.07 0.06 -0.07 4 6 0.03 -0.01 -0.02 0.00 0.01 0.00 0.09 0.03 -0.03 5 6 0.02 -0.03 0.01 0.00 -0.01 0.01 0.07 0.01 0.00 6 1 0.03 0.00 -0.04 0.01 -0.01 0.01 0.08 0.05 -0.07 7 1 0.02 0.05 0.00 0.00 0.03 0.01 0.12 0.04 -0.02 8 1 0.01 0.02 0.00 0.01 -0.03 0.03 0.11 -0.07 0.06 9 1 -0.01 -0.10 -0.04 0.01 0.02 0.01 0.08 0.12 -0.03 10 8 0.03 -0.12 0.03 -0.01 0.03 -0.01 -0.01 0.16 -0.09 11 8 0.01 -0.06 -0.01 0.00 0.00 0.00 0.01 0.03 -0.07 12 8 0.04 -0.01 0.05 -0.01 -0.01 -0.01 0.10 0.05 -0.14 13 1 0.10 0.06 0.05 -0.04 -0.03 -0.01 0.10 0.00 -0.14 14 8 0.04 0.00 -0.11 0.00 0.01 -0.02 0.08 0.03 -0.03 15 1 0.03 0.00 -0.05 0.01 0.01 -0.07 0.07 0.02 -0.01 16 6 -0.02 0.00 0.00 0.01 0.00 0.01 0.07 0.02 -0.01 17 8 -0.04 0.05 -0.01 -0.05 0.07 -0.01 -0.02 0.08 -0.03 18 8 -0.05 0.03 -0.01 0.05 -0.06 0.02 0.15 -0.08 0.03 19 6 0.01 0.03 0.03 0.03 0.01 0.01 0.06 -0.01 -0.05 20 1 0.00 -0.03 0.03 0.01 -0.04 0.06 0.04 -0.06 0.01 21 1 0.02 0.08 0.02 0.06 0.01 0.00 0.09 -0.07 -0.06 22 1 0.06 0.02 0.06 0.07 0.02 -0.01 0.10 0.01 -0.13 23 6 0.04 -0.02 0.08 -0.02 0.01 0.00 0.00 -0.02 -0.05 24 6 -0.01 -0.03 0.08 0.01 0.02 -0.05 -0.02 -0.02 0.00 25 6 0.07 0.10 0.00 0.04 0.09 -0.08 0.04 -0.03 -0.01 26 6 0.06 0.03 -0.01 0.01 -0.01 0.00 0.03 -0.10 0.01 27 6 0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.08 28 1 0.15 -0.09 0.11 -0.02 0.02 0.00 0.01 0.05 -0.03 29 1 0.14 0.10 -0.13 0.13 0.09 -0.17 0.09 -0.02 -0.03 30 1 0.06 0.05 -0.01 -0.09 -0.06 -0.01 -0.03 -0.22 -0.02 31 1 0.03 0.01 0.02 -0.01 -0.02 -0.01 0.03 -0.06 -0.12 32 1 -0.01 -0.13 0.00 -0.02 -0.02 -0.09 -0.06 -0.01 -0.02 33 8 -0.08 -0.05 0.21 -0.01 0.01 -0.01 -0.01 -0.02 -0.05 34 8 -0.01 -0.01 0.11 -0.01 0.00 -0.01 -0.04 0.00 0.08 35 8 0.08 0.27 0.10 0.00 0.23 -0.04 0.00 0.03 -0.01 36 1 0.02 0.19 -0.04 -0.01 0.22 -0.13 0.00 0.03 -0.05 37 8 0.12 -0.01 -0.03 0.11 -0.07 0.14 0.08 -0.12 0.19 38 1 0.10 -0.03 -0.04 0.13 0.00 0.14 0.09 0.01 0.19 39 6 0.03 0.04 -0.05 -0.03 0.00 0.00 -0.03 -0.09 0.09 40 8 0.03 0.07 -0.12 -0.05 0.02 -0.01 -0.03 -0.11 0.12 41 8 0.03 0.07 -0.13 -0.04 -0.02 0.01 -0.03 -0.16 0.23 42 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.04 -0.01 -0.05 43 1 0.11 -0.08 0.07 -0.05 0.03 -0.03 -0.12 0.00 -0.08 44 1 0.10 -0.05 0.03 -0.05 0.03 -0.02 -0.10 0.02 -0.10 45 1 -0.08 -0.03 0.09 -0.03 0.03 -0.03 0.08 0.03 -0.09 46 6 -0.01 0.07 0.02 0.00 -0.09 -0.01 -0.03 0.04 0.03 47 6 -0.02 0.01 -0.01 0.05 0.02 0.08 -0.07 0.00 -0.04 48 6 -0.08 -0.07 -0.03 0.03 -0.12 0.00 -0.10 0.02 -0.02 49 6 -0.08 -0.05 0.03 0.02 -0.08 -0.01 -0.10 0.00 0.03 50 6 -0.03 -0.01 0.03 0.02 -0.04 -0.02 -0.05 0.00 0.05 51 1 -0.08 0.12 0.01 0.06 -0.13 0.00 -0.06 0.06 0.02 52 1 -0.11 -0.12 -0.02 0.00 -0.21 0.04 -0.11 0.04 -0.03 53 1 -0.08 -0.05 0.03 0.08 -0.04 0.00 -0.14 0.00 0.03 54 1 -0.06 -0.03 0.01 0.05 -0.03 -0.02 -0.06 0.00 0.05 55 1 -0.10 -0.01 0.06 0.29 0.03 0.15 -0.15 0.00 -0.05 56 8 0.07 0.13 0.07 -0.07 -0.13 -0.03 0.02 0.07 0.03 57 8 0.05 -0.04 -0.17 -0.11 0.29 0.20 0.00 -0.07 -0.15 58 1 0.08 0.03 -0.14 -0.07 0.31 0.20 0.02 -0.06 -0.15 59 8 -0.07 -0.07 -0.11 0.03 -0.11 -0.17 -0.12 0.02 0.00 60 1 -0.04 -0.06 -0.17 0.00 -0.04 -0.13 -0.10 0.02 -0.05 61 8 -0.12 -0.05 0.06 -0.07 -0.03 -0.05 -0.09 -0.01 0.06 62 1 -0.18 0.01 0.05 -0.07 -0.04 -0.06 -0.12 0.03 0.06 63 6 -0.07 0.01 0.00 0.02 -0.05 0.00 -0.03 0.02 0.04 64 8 -0.14 -0.04 -0.07 0.09 -0.03 0.05 -0.08 0.00 0.01 65 8 -0.11 -0.01 0.04 0.02 -0.05 -0.03 -0.01 0.02 0.06 66 6 0.03 -0.03 -0.05 -0.01 -0.04 0.05 -0.04 0.01 0.00 67 1 0.05 0.09 0.02 -0.02 -0.10 0.01 -0.04 0.03 0.01 68 1 0.02 -0.09 -0.09 0.00 0.01 0.07 -0.04 -0.01 -0.01 69 1 0.13 -0.07 -0.08 -0.06 -0.02 0.06 -0.03 0.01 -0.01 16 17 18 A A A Frequencies -- 114.9108 120.3991 130.0981 Red. masses -- 5.3868 5.5562 5.8620 Frc consts -- 0.0419 0.0475 0.0585 IR Inten -- 5.6606 8.6185 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.03 0.01 -0.02 0.02 -0.01 0.02 0.06 2 6 -0.03 0.02 -0.04 0.00 0.00 0.02 0.01 0.08 0.01 3 6 -0.03 0.06 -0.03 0.00 -0.02 0.02 0.03 0.02 0.00 4 6 -0.03 0.03 0.01 0.00 0.00 0.01 0.04 -0.01 0.04 5 6 -0.07 0.18 -0.07 0.01 -0.05 0.03 0.06 -0.16 0.15 6 1 -0.05 0.08 -0.05 0.01 -0.03 0.03 0.04 0.00 0.01 7 1 -0.01 -0.18 -0.07 -0.01 0.06 0.03 0.10 0.15 0.10 8 1 -0.09 0.23 -0.10 0.02 -0.06 0.04 0.12 -0.31 0.23 9 1 -0.02 0.02 -0.07 -0.01 0.00 0.03 0.10 0.13 0.06 10 8 -0.03 0.01 -0.01 0.00 0.00 0.02 -0.08 0.20 -0.05 11 8 -0.04 -0.02 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.02 12 8 0.00 0.08 -0.02 -0.01 -0.03 0.01 0.06 0.01 -0.06 13 1 0.08 0.12 -0.02 -0.05 -0.05 0.01 -0.01 -0.06 -0.06 14 8 0.00 0.02 0.31 0.00 0.00 -0.09 -0.05 -0.02 -0.19 15 1 -0.02 0.08 0.46 0.00 -0.01 -0.09 -0.04 -0.11 -0.34 16 6 0.03 -0.01 -0.01 0.00 0.00 0.01 0.02 0.04 0.02 17 8 0.19 -0.15 0.02 0.00 0.02 0.00 0.20 -0.08 0.06 18 8 0.03 -0.04 -0.03 -0.02 0.02 -0.01 -0.05 0.10 -0.05 19 6 -0.08 0.10 0.00 0.03 0.00 0.01 -0.02 0.11 0.02 20 1 -0.02 0.28 -0.14 0.02 -0.03 0.03 0.04 0.28 -0.08 21 1 -0.17 0.12 0.03 0.04 0.01 0.01 -0.08 0.08 0.05 22 1 -0.25 0.05 0.11 0.05 0.00 0.01 -0.18 0.08 0.07 23 6 -0.01 -0.04 0.01 -0.03 0.01 -0.04 0.01 -0.04 0.06 24 6 0.00 -0.04 0.00 -0.02 0.01 -0.05 -0.01 -0.05 0.06 25 6 0.02 0.01 -0.03 -0.03 0.00 -0.05 -0.01 -0.02 0.04 26 6 0.01 -0.02 -0.03 -0.04 0.00 -0.01 0.01 -0.01 0.00 27 6 -0.01 -0.03 -0.03 -0.03 0.00 0.00 0.01 -0.01 0.00 28 1 0.04 -0.04 0.02 -0.06 0.01 -0.05 0.09 -0.04 0.09 29 1 0.05 0.01 -0.08 -0.04 0.00 -0.04 -0.01 -0.02 0.03 30 1 0.02 -0.01 -0.03 -0.07 0.00 -0.01 0.04 0.00 0.01 31 1 0.01 -0.02 -0.05 -0.04 0.00 0.01 0.03 0.00 -0.02 32 1 0.01 -0.08 -0.02 -0.03 0.02 -0.05 0.03 -0.10 0.06 33 8 -0.04 -0.05 0.05 0.00 0.01 -0.08 -0.05 -0.06 0.13 34 8 0.01 -0.03 0.00 -0.02 0.01 -0.03 0.02 -0.04 -0.01 35 8 0.02 0.08 0.01 -0.06 -0.01 -0.06 0.02 0.00 0.08 36 1 0.02 0.07 -0.03 -0.04 0.02 -0.05 0.01 -0.02 0.06 37 8 0.03 -0.03 -0.05 -0.04 0.00 0.01 -0.03 0.01 -0.03 38 1 0.00 -0.02 -0.06 -0.03 0.01 0.02 -0.04 0.02 -0.03 39 6 -0.03 -0.04 -0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 40 8 -0.04 -0.01 -0.04 0.05 -0.06 0.06 -0.09 0.07 -0.10 41 8 -0.03 -0.06 -0.01 0.02 0.04 0.00 -0.06 -0.09 0.02 42 6 -0.04 -0.02 -0.02 0.04 -0.05 -0.02 -0.08 0.04 0.03 43 1 -0.04 -0.04 -0.01 -0.01 -0.04 -0.04 -0.01 0.03 0.05 44 1 -0.04 -0.02 -0.04 0.04 -0.05 -0.03 -0.07 0.03 0.05 45 1 -0.05 -0.01 -0.01 0.09 -0.06 -0.05 -0.16 0.03 0.06 46 6 0.00 0.03 0.00 -0.05 0.12 0.00 0.00 -0.01 -0.02 47 6 0.02 0.01 0.03 -0.01 0.02 0.08 0.01 0.00 0.00 48 6 0.02 -0.04 0.01 0.01 -0.06 0.04 0.02 0.00 0.00 49 6 0.02 -0.02 0.01 0.01 -0.02 0.01 0.02 0.00 -0.02 50 6 0.00 -0.02 0.00 -0.02 0.02 -0.02 0.00 -0.02 -0.02 51 1 -0.03 0.06 -0.02 -0.11 0.17 -0.03 0.00 -0.01 -0.03 52 1 0.01 -0.07 0.03 0.00 -0.13 0.07 0.03 0.01 0.00 53 1 0.04 0.00 0.01 0.06 -0.01 0.00 0.03 0.01 -0.01 54 1 -0.02 -0.02 -0.02 -0.04 0.00 -0.08 -0.03 -0.03 -0.02 55 1 0.00 0.00 0.07 -0.09 0.00 0.17 0.02 0.00 -0.01 56 8 0.04 0.06 0.04 0.04 0.19 0.11 -0.01 -0.01 -0.02 57 8 0.04 0.00 -0.01 0.05 -0.04 0.00 0.00 0.00 0.02 58 1 0.03 0.05 0.02 -0.01 0.09 0.07 -0.02 0.00 0.03 59 8 0.04 -0.04 -0.03 0.05 -0.07 -0.04 0.03 0.00 0.01 60 1 0.03 -0.04 -0.03 0.04 -0.08 -0.02 0.02 0.00 0.03 61 8 0.00 0.00 -0.02 -0.03 0.00 0.00 0.04 0.00 -0.05 62 1 -0.02 0.00 -0.03 -0.07 0.02 -0.02 0.07 -0.03 -0.04 63 6 0.01 0.01 0.01 -0.01 0.04 0.04 0.01 0.00 -0.02 64 8 0.05 -0.02 0.00 0.30 -0.02 0.08 0.06 0.00 0.00 65 8 -0.01 0.00 0.05 -0.14 -0.01 0.11 -0.01 -0.01 -0.03 66 6 0.01 -0.02 -0.05 -0.10 -0.02 -0.17 -0.04 0.00 -0.04 67 1 -0.01 -0.06 -0.05 -0.17 -0.32 -0.30 -0.06 -0.08 -0.07 68 1 -0.02 -0.03 -0.08 -0.16 0.01 -0.20 -0.05 0.02 -0.04 69 1 0.01 0.03 -0.07 -0.25 0.24 -0.19 -0.07 0.05 -0.04 19 20 21 A A A Frequencies -- 132.2113 140.1647 147.0841 Red. masses -- 4.8197 4.7599 4.3473 Frc consts -- 0.0496 0.0551 0.0554 IR Inten -- 1.7862 2.3240 18.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.01 -0.03 0.00 -0.03 0.04 0.04 2 6 0.02 0.00 -0.01 -0.02 -0.02 -0.03 0.01 0.02 0.04 3 6 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.05 4 6 0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.04 0.01 0.05 5 6 0.00 0.07 -0.06 -0.01 -0.01 -0.01 -0.02 -0.02 0.07 6 1 -0.01 0.04 -0.01 0.00 -0.01 -0.03 -0.02 0.00 0.06 7 1 -0.01 -0.06 -0.04 0.01 -0.02 -0.01 -0.01 0.02 0.05 8 1 -0.01 0.09 -0.08 -0.02 0.03 -0.02 0.00 -0.09 0.09 9 1 0.02 -0.01 -0.02 -0.05 -0.04 -0.05 0.09 0.06 0.07 10 8 0.03 -0.01 -0.01 0.00 -0.07 0.00 -0.05 0.11 0.01 11 8 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.07 0.00 12 8 0.03 0.03 0.02 0.00 -0.02 -0.03 -0.05 0.01 0.06 13 1 -0.01 0.04 0.02 0.06 0.00 -0.04 -0.17 -0.02 0.06 14 8 0.02 0.02 0.09 0.02 -0.01 -0.03 -0.12 0.00 0.08 15 1 0.04 0.05 0.02 -0.03 -0.01 0.24 -0.02 -0.03 -0.51 16 6 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.01 0.02 0.02 17 8 -0.13 0.10 -0.04 0.06 -0.10 0.02 0.01 0.07 0.02 18 8 0.09 -0.07 0.04 -0.08 0.05 -0.02 0.04 -0.04 0.01 19 6 0.07 -0.11 -0.05 -0.13 0.09 0.03 0.11 -0.03 0.02 20 1 0.02 -0.25 0.06 -0.08 0.22 -0.08 0.09 -0.10 0.08 21 1 0.13 -0.15 -0.07 -0.19 0.13 0.05 0.16 -0.05 0.01 22 1 0.20 -0.07 -0.16 -0.25 0.05 0.13 0.18 -0.01 -0.03 23 6 0.04 -0.01 0.07 0.02 0.02 0.00 -0.02 -0.02 0.01 24 6 0.00 -0.04 0.06 0.03 0.05 0.04 0.01 -0.01 -0.04 25 6 0.00 -0.02 0.05 0.06 0.02 0.05 0.04 0.04 -0.07 26 6 0.02 0.01 0.01 0.06 -0.02 0.04 0.03 0.04 -0.06 27 6 0.03 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 0.01 28 1 0.10 -0.02 0.09 0.00 0.01 -0.01 -0.03 -0.02 0.01 29 1 -0.01 -0.02 0.06 0.09 0.03 0.06 0.04 0.04 -0.11 30 1 0.06 0.03 0.02 0.04 -0.07 0.03 0.03 0.12 -0.04 31 1 0.04 0.02 0.02 0.03 -0.02 -0.03 -0.02 -0.02 0.03 32 1 0.03 -0.07 0.06 0.02 0.06 0.04 -0.02 -0.04 -0.07 33 8 -0.03 -0.04 0.13 0.03 0.05 0.00 -0.01 -0.01 0.00 34 8 0.01 -0.03 0.00 0.02 0.06 0.05 -0.01 -0.02 0.00 35 8 0.04 -0.03 0.08 0.07 0.03 0.05 0.06 0.08 -0.03 36 1 0.02 -0.07 0.07 0.04 -0.01 0.03 0.03 0.04 -0.06 37 8 0.00 0.02 -0.03 0.10 -0.05 0.10 0.05 0.01 -0.14 38 1 0.00 0.00 -0.03 0.08 -0.01 0.09 0.06 -0.05 -0.13 39 6 0.00 0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 40 8 -0.05 0.11 -0.11 0.05 -0.07 0.14 -0.02 -0.09 0.12 41 8 -0.02 -0.05 0.02 0.04 0.06 -0.05 -0.02 0.03 -0.11 42 6 -0.04 0.05 0.08 0.04 0.02 -0.07 -0.03 0.01 -0.15 43 1 0.08 0.06 0.11 -0.07 0.04 -0.11 -0.19 -0.01 -0.18 44 1 -0.01 0.03 0.15 -0.01 0.04 -0.12 -0.08 0.03 -0.25 45 1 -0.16 0.01 0.12 0.19 0.04 -0.13 0.15 0.06 -0.20 46 6 -0.01 -0.01 -0.03 0.03 -0.04 -0.01 0.01 -0.03 0.00 47 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.06 0.03 0.00 -0.02 48 6 -0.01 0.03 -0.01 -0.02 0.04 -0.03 0.00 0.02 0.01 49 6 0.00 0.00 -0.03 -0.02 0.01 0.00 0.01 -0.05 0.01 50 6 -0.01 -0.01 -0.03 0.03 0.04 0.00 0.01 -0.04 0.00 51 1 0.00 -0.03 -0.03 0.08 -0.07 0.04 -0.01 -0.02 -0.01 52 1 0.02 0.08 -0.03 -0.01 0.09 -0.05 0.05 0.09 0.00 53 1 -0.02 -0.02 -0.04 -0.06 -0.04 -0.03 -0.02 -0.08 -0.01 54 1 -0.03 -0.02 -0.03 0.06 0.05 0.02 0.03 -0.04 -0.01 55 1 -0.02 0.00 -0.07 0.01 0.00 -0.11 0.02 0.00 -0.04 56 8 -0.04 -0.03 -0.04 -0.04 -0.09 -0.07 0.05 -0.01 0.01 57 8 -0.03 -0.02 0.00 -0.04 0.00 -0.02 0.05 -0.02 -0.04 58 1 -0.05 -0.04 0.00 -0.02 -0.06 -0.06 0.06 -0.02 -0.05 59 8 -0.04 0.04 0.04 -0.06 0.05 0.03 -0.08 0.05 0.08 60 1 -0.04 0.04 0.05 -0.05 0.06 0.01 -0.07 0.07 0.06 61 8 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.06 -0.08 0.05 62 1 0.09 -0.05 0.00 0.03 0.00 0.10 0.02 -0.05 0.03 63 6 -0.01 0.00 -0.04 -0.02 -0.02 -0.04 0.01 -0.01 -0.01 64 8 0.17 0.03 0.05 0.07 0.03 0.04 0.00 0.01 0.01 65 8 -0.10 -0.02 -0.10 -0.11 -0.03 -0.14 0.02 0.00 -0.04 66 6 -0.17 0.01 -0.07 -0.17 0.02 -0.02 -0.04 0.01 0.01 67 1 -0.22 -0.23 -0.20 -0.21 -0.15 -0.15 -0.05 -0.02 0.00 68 1 -0.19 0.09 -0.04 -0.15 0.09 0.04 -0.05 0.02 0.01 69 1 -0.34 0.17 -0.06 -0.33 0.11 0.01 -0.05 0.02 0.01 22 23 24 A A A Frequencies -- 149.3108 159.3484 163.6609 Red. masses -- 5.0774 1.8638 4.3992 Frc consts -- 0.0667 0.0279 0.0694 IR Inten -- 1.6374 67.6581 11.6000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.06 -0.01 -0.06 2 6 0.01 0.00 -0.01 -0.03 0.01 -0.01 0.04 -0.01 0.02 3 6 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.02 0.01 4 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.03 5 6 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.04 0.01 -0.07 6 1 0.02 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 7 1 0.02 0.00 -0.01 0.01 0.02 0.01 -0.04 -0.04 -0.04 8 1 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.02 0.04 -0.11 9 1 0.01 0.00 -0.01 -0.05 0.00 -0.01 0.00 -0.02 0.02 10 8 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.08 -0.04 -0.02 11 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.06 0.06 0.06 12 8 0.06 0.02 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 13 1 0.11 0.05 0.00 0.08 0.01 -0.04 0.02 0.00 0.03 14 8 0.06 0.01 -0.02 0.07 0.01 -0.08 -0.01 -0.02 0.01 15 1 0.04 0.03 0.14 -0.11 0.01 0.91 0.08 0.00 -0.47 16 6 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.02 17 8 -0.03 0.03 -0.03 0.00 0.02 0.00 -0.05 -0.07 -0.02 18 8 0.04 -0.02 0.00 -0.01 -0.03 -0.02 0.00 0.07 0.03 19 6 0.03 -0.05 -0.04 0.05 0.00 0.02 -0.16 -0.01 -0.07 20 1 0.01 -0.09 -0.01 0.04 -0.04 0.04 -0.13 0.08 -0.12 21 1 0.04 -0.08 -0.05 0.07 0.01 0.01 -0.19 -0.04 -0.05 22 1 0.07 -0.03 -0.09 0.08 0.00 0.02 -0.23 -0.01 -0.07 23 6 0.00 -0.02 0.04 0.00 0.01 0.01 0.06 0.00 0.02 24 6 -0.02 -0.01 0.11 -0.02 -0.01 -0.01 0.00 -0.04 0.00 25 6 -0.04 -0.03 0.12 -0.02 0.01 -0.01 -0.04 -0.01 0.00 26 6 -0.01 0.00 0.02 -0.03 0.02 0.00 -0.04 0.01 0.04 27 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 0.03 0.03 28 1 0.07 -0.05 0.06 0.01 0.01 0.02 0.05 0.00 0.02 29 1 -0.05 -0.04 0.14 -0.02 0.01 -0.04 -0.03 -0.01 -0.04 30 1 0.08 0.01 0.03 -0.04 0.00 0.00 -0.06 0.00 0.03 31 1 0.01 0.01 0.00 0.00 0.04 0.00 0.04 0.06 0.06 32 1 0.05 -0.03 0.15 -0.01 -0.03 -0.01 -0.02 -0.02 0.00 33 8 -0.07 -0.02 0.13 -0.02 -0.01 0.02 0.06 -0.02 0.01 34 8 0.02 0.02 0.02 -0.01 -0.04 -0.03 0.00 -0.12 -0.03 35 8 -0.01 -0.05 0.14 -0.01 0.03 0.00 -0.07 0.04 -0.01 36 1 0.01 -0.04 0.16 -0.03 0.02 -0.02 -0.05 0.07 -0.04 37 8 -0.07 0.04 -0.07 -0.02 0.02 0.03 -0.06 0.04 0.07 38 1 -0.09 -0.01 -0.08 -0.02 0.04 0.03 -0.07 0.06 0.06 39 6 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 40 8 -0.02 -0.12 0.19 -0.02 0.01 0.02 -0.06 0.03 0.07 41 8 -0.02 0.03 -0.11 -0.02 0.01 -0.02 0.00 -0.03 -0.07 42 6 -0.04 0.04 -0.19 -0.03 0.04 -0.03 -0.06 0.17 -0.06 43 1 -0.26 0.01 -0.24 -0.06 0.04 -0.04 -0.11 0.21 -0.09 44 1 -0.12 0.09 -0.36 -0.04 0.05 -0.05 -0.15 0.21 -0.08 45 1 0.23 0.14 -0.26 0.01 0.05 -0.05 0.07 0.20 -0.11 46 6 -0.01 0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.02 47 6 -0.03 0.00 0.01 0.03 0.00 0.01 0.05 0.01 0.02 48 6 0.01 -0.02 -0.02 0.02 0.00 0.02 0.00 -0.02 0.02 49 6 0.00 0.07 -0.01 0.02 -0.05 -0.01 0.00 -0.04 0.00 50 6 -0.02 0.05 0.00 0.00 -0.05 -0.02 -0.01 -0.10 0.02 51 1 0.03 0.01 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.02 52 1 -0.05 -0.10 -0.01 0.06 0.05 0.02 0.03 0.00 0.02 53 1 0.04 0.10 0.00 0.02 -0.05 -0.01 0.03 0.03 0.05 54 1 -0.04 0.04 0.01 0.00 -0.05 -0.03 -0.03 -0.11 0.04 55 1 -0.01 0.00 0.03 0.02 0.00 0.01 0.05 0.01 0.04 56 8 -0.07 0.00 -0.04 0.03 0.01 0.02 0.10 0.02 0.07 57 8 -0.06 0.01 0.07 0.04 -0.01 0.00 0.07 0.03 -0.06 58 1 -0.09 0.01 0.08 0.02 0.01 0.02 0.10 0.08 -0.05 59 8 0.13 -0.06 -0.10 -0.04 0.02 0.07 -0.07 0.00 0.03 60 1 0.11 -0.10 -0.06 -0.04 0.04 0.07 -0.06 0.04 0.02 61 8 -0.04 0.10 -0.05 0.05 -0.05 -0.01 -0.02 0.01 -0.13 62 1 0.03 0.05 -0.03 0.03 -0.06 -0.02 -0.01 -0.07 -0.16 63 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.03 64 8 -0.01 -0.04 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.05 65 8 0.00 -0.01 0.04 0.04 0.01 -0.01 0.02 0.00 0.00 66 6 0.06 -0.03 -0.04 0.02 0.00 -0.01 -0.05 0.01 0.05 67 1 0.08 0.02 -0.03 0.02 0.01 0.02 -0.07 -0.03 0.12 68 1 0.08 -0.05 -0.04 0.00 0.00 -0.03 -0.12 0.02 0.00 69 1 0.08 -0.05 -0.04 0.05 0.00 -0.02 0.02 0.03 0.02 25 26 27 A A A Frequencies -- 170.9284 177.2929 189.0454 Red. masses -- 2.9074 4.6567 4.8562 Frc consts -- 0.0500 0.0862 0.1023 IR Inten -- 45.6774 9.5295 4.0591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.06 -0.07 0.01 -0.02 0.03 2 6 0.02 0.01 0.03 0.07 0.00 0.07 0.00 0.01 -0.03 3 6 -0.01 0.01 0.04 0.01 -0.02 0.08 -0.03 0.02 -0.02 4 6 -0.02 -0.01 0.02 -0.01 -0.03 0.00 -0.03 0.01 0.01 5 6 0.00 -0.03 0.02 0.03 -0.02 -0.04 0.00 -0.03 0.03 6 1 -0.03 0.01 0.04 -0.03 0.02 0.07 0.00 -0.02 0.00 7 1 -0.02 0.00 0.02 -0.06 -0.02 0.00 0.02 -0.01 0.01 8 1 0.01 -0.09 0.02 0.04 -0.08 -0.05 0.00 -0.04 0.02 9 1 0.09 0.04 0.05 0.15 0.04 0.13 0.01 0.00 -0.07 10 8 -0.02 0.09 -0.03 0.03 0.12 -0.06 0.01 -0.02 0.02 11 8 0.02 -0.06 0.03 0.06 -0.07 0.08 0.02 -0.01 -0.01 12 8 -0.02 0.01 0.08 0.04 0.02 0.18 -0.12 -0.02 -0.06 13 1 -0.02 0.05 0.08 0.09 0.12 0.19 -0.22 -0.09 -0.06 14 8 -0.01 -0.01 -0.05 0.01 -0.02 -0.04 -0.11 -0.01 0.03 15 1 -0.15 -0.04 0.76 -0.06 -0.03 0.36 -0.17 -0.08 0.29 16 6 0.01 0.02 -0.01 0.02 0.03 -0.04 0.00 0.00 0.04 17 8 -0.01 0.00 -0.01 -0.04 -0.06 -0.04 0.01 0.02 0.04 18 8 0.02 0.00 0.01 0.04 0.05 0.02 -0.02 0.02 0.03 19 6 -0.02 -0.03 -0.04 -0.17 -0.03 -0.14 0.04 0.02 0.08 20 1 -0.02 -0.01 -0.03 -0.13 0.08 -0.16 0.03 -0.01 0.07 21 1 -0.02 -0.08 -0.04 -0.20 -0.15 -0.11 0.04 0.08 0.07 22 1 -0.03 -0.02 -0.09 -0.27 -0.02 -0.21 0.07 0.01 0.12 23 6 0.00 -0.02 0.00 -0.02 -0.01 0.02 0.11 -0.01 0.03 24 6 0.03 0.00 -0.01 0.01 0.01 -0.02 0.06 -0.05 -0.03 25 6 0.02 -0.02 -0.01 0.02 0.02 -0.03 0.08 -0.03 -0.04 26 6 0.02 0.00 -0.01 0.01 0.00 0.01 0.09 0.00 -0.02 27 6 0.01 -0.04 0.04 0.01 -0.04 0.06 0.09 -0.01 0.01 28 1 -0.04 -0.02 -0.02 -0.05 -0.01 0.00 0.11 -0.02 0.02 29 1 0.02 -0.02 0.00 0.04 0.02 -0.05 0.04 -0.04 -0.01 30 1 0.04 0.06 0.01 -0.02 0.04 0.02 0.07 0.02 -0.01 31 1 0.00 -0.04 0.05 -0.03 -0.07 0.11 0.12 0.02 -0.02 32 1 0.00 0.02 -0.02 0.00 0.00 -0.04 0.01 -0.05 -0.06 33 8 0.05 0.01 -0.04 0.01 0.01 -0.01 0.10 -0.03 0.01 34 8 0.02 0.00 0.03 0.00 0.03 -0.02 0.03 -0.06 0.00 35 8 0.00 -0.03 -0.04 0.02 0.04 -0.03 0.08 -0.10 -0.07 36 1 0.02 0.00 -0.01 -0.01 0.01 -0.06 0.07 -0.11 -0.05 37 8 0.00 0.00 -0.10 0.05 -0.04 0.00 0.09 -0.01 -0.02 38 1 -0.03 -0.04 -0.11 0.01 -0.03 -0.02 0.09 -0.01 -0.02 39 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.08 -0.01 0.00 40 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.06 0.04 41 8 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.06 -0.06 -0.05 42 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.24 0.01 43 1 0.02 -0.01 0.02 0.01 -0.03 0.00 0.04 0.35 -0.03 44 1 0.00 0.00 0.02 0.02 -0.03 0.00 -0.12 0.28 0.08 45 1 -0.02 0.00 0.03 -0.01 -0.03 0.01 0.10 0.23 -0.05 46 6 0.03 -0.03 0.06 -0.04 0.05 -0.05 -0.06 0.06 -0.01 47 6 0.03 0.01 -0.02 -0.07 -0.01 0.01 -0.10 0.00 0.00 48 6 -0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.06 -0.01 -0.02 49 6 -0.01 0.05 0.02 -0.01 -0.04 -0.02 -0.05 0.01 -0.03 50 6 0.03 0.01 0.06 -0.02 0.03 -0.06 -0.04 0.00 -0.02 51 1 0.03 -0.02 0.08 -0.02 0.03 -0.05 -0.05 0.05 -0.02 52 1 -0.07 -0.06 -0.02 0.04 0.04 0.02 -0.05 -0.03 0.00 53 1 -0.02 0.10 0.06 -0.02 -0.10 -0.07 -0.05 0.02 -0.02 54 1 0.03 0.01 0.11 -0.03 0.02 -0.11 -0.10 -0.03 -0.04 55 1 0.04 0.01 -0.01 -0.08 -0.01 0.01 -0.13 -0.01 0.01 56 8 0.05 -0.02 0.03 -0.10 0.02 -0.03 -0.10 0.04 -0.01 57 8 0.03 0.04 -0.08 -0.08 -0.04 0.08 -0.10 -0.02 0.02 58 1 0.12 -0.01 -0.13 -0.18 0.01 0.13 -0.17 0.03 0.07 59 8 0.04 -0.02 -0.09 -0.07 0.02 0.07 -0.05 -0.01 -0.03 60 1 0.06 -0.03 -0.13 -0.09 0.03 0.11 -0.06 -0.01 -0.01 61 8 -0.06 0.08 -0.03 0.02 -0.08 0.06 -0.04 0.02 -0.05 62 1 -0.04 0.05 -0.03 -0.03 -0.01 0.07 -0.02 -0.01 -0.04 63 6 -0.01 -0.02 0.04 0.00 0.03 -0.03 -0.03 0.03 0.02 64 8 -0.04 0.01 0.07 0.04 -0.01 -0.07 0.01 -0.02 -0.01 65 8 -0.05 -0.02 -0.03 0.03 0.03 0.05 0.00 0.02 0.11 66 6 -0.11 0.01 0.08 0.11 -0.01 -0.08 0.05 -0.01 -0.02 67 1 -0.12 -0.04 0.07 0.12 0.05 -0.11 0.07 0.02 -0.10 68 1 -0.12 0.04 0.09 0.15 -0.04 -0.07 0.12 -0.03 0.03 69 1 -0.14 0.02 0.09 0.10 -0.02 -0.07 -0.02 -0.03 0.01 28 29 30 A A A Frequencies -- 199.1561 209.6712 218.2265 Red. masses -- 1.0596 4.0074 5.8788 Frc consts -- 0.0248 0.1038 0.1650 IR Inten -- 0.1097 14.3255 10.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.04 0.00 -0.08 0.03 0.02 2 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.03 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 -0.07 0.03 0.02 -0.05 0.01 0.03 6 1 0.00 0.00 0.00 -0.04 0.02 -0.05 -0.02 0.01 -0.04 7 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 0.01 0.01 8 1 0.00 0.00 0.00 -0.05 0.03 0.08 -0.04 0.00 0.08 9 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.03 0.00 0.00 10 8 0.00 0.00 0.00 -0.12 0.04 -0.01 -0.10 0.03 -0.01 11 8 0.00 0.00 0.00 -0.06 -0.10 -0.03 -0.04 -0.09 -0.03 12 8 0.00 0.00 0.00 0.12 0.02 0.07 0.05 0.01 0.03 13 1 -0.04 -0.01 0.00 0.59 0.24 0.05 0.26 0.12 0.02 14 8 -0.01 0.00 0.00 0.14 0.01 -0.01 0.06 0.01 0.00 15 1 -0.01 0.00 0.02 0.22 0.12 -0.33 0.09 0.06 -0.10 16 6 0.00 0.00 0.00 -0.06 -0.02 -0.03 -0.04 -0.01 -0.01 17 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.03 -0.10 -0.08 -0.03 -0.07 -0.05 19 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 20 1 0.00 0.00 0.00 0.03 0.06 0.05 0.04 -0.01 0.04 21 1 0.00 0.00 0.00 0.07 -0.06 -0.03 0.06 -0.01 0.01 22 1 0.01 0.00 0.01 -0.06 0.01 -0.06 0.04 0.00 0.01 23 6 0.00 0.00 0.00 -0.01 0.00 0.08 -0.01 0.01 -0.05 24 6 0.00 0.01 0.01 0.02 -0.01 -0.05 0.01 0.06 0.08 25 6 0.01 0.00 0.01 0.01 0.00 -0.06 0.01 -0.02 0.13 26 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 -0.04 0.02 27 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.05 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.08 -0.12 0.02 -0.09 29 1 0.01 0.00 0.01 -0.03 0.00 -0.01 0.05 -0.02 0.15 30 1 0.01 0.00 0.00 -0.06 -0.01 0.00 0.12 -0.03 0.03 31 1 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.06 -0.02 32 1 0.00 0.01 0.01 0.01 -0.07 -0.09 -0.02 0.22 0.17 33 8 0.01 0.01 -0.01 -0.01 -0.02 0.06 0.12 0.10 -0.15 34 8 0.00 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.06 35 8 0.01 -0.01 0.01 -0.02 -0.11 -0.13 0.02 0.03 0.17 36 1 0.01 -0.01 0.01 0.00 -0.08 -0.07 0.02 0.02 0.13 37 8 0.01 0.00 -0.01 0.04 -0.01 0.08 0.01 -0.04 -0.08 38 1 0.00 -0.01 -0.01 0.10 0.01 0.10 0.02 -0.10 -0.07 39 6 0.00 0.00 0.00 0.02 0.05 0.04 0.02 0.01 -0.01 40 8 0.00 0.00 0.00 0.02 0.07 0.03 0.04 0.00 -0.01 41 8 0.00 0.00 0.00 0.03 0.10 -0.02 0.03 0.02 0.02 42 6 0.00 0.00 0.00 0.02 0.13 0.00 0.05 0.04 0.04 43 1 0.01 0.00 0.00 0.02 0.18 -0.02 0.10 0.10 0.03 44 1 0.00 0.00 0.01 -0.02 0.14 0.03 0.01 0.04 0.12 45 1 0.00 0.00 0.00 0.06 0.11 -0.03 0.03 0.01 0.03 46 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 47 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.05 48 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.07 0.05 49 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.02 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 51 1 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.00 -0.04 52 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.00 0.04 53 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.08 0.06 0.04 54 1 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.04 -0.01 55 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.03 0.10 56 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.01 0.05 57 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 58 1 -0.02 0.01 0.01 0.02 -0.04 -0.04 -0.07 0.20 0.13 59 8 -0.02 0.00 0.01 0.02 0.00 -0.03 -0.15 -0.03 0.13 60 1 -0.02 0.00 0.01 0.03 -0.01 -0.05 -0.17 0.03 0.16 61 8 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.15 0.06 -0.23 62 1 -0.02 0.01 -0.01 0.00 0.02 0.02 0.02 -0.11 -0.20 63 6 0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 -0.04 64 8 0.03 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 65 8 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.02 0.02 -0.05 66 6 0.01 0.00 -0.01 -0.02 0.00 0.04 0.05 0.01 -0.09 67 1 -0.08 -0.07 0.56 -0.03 -0.02 0.11 0.08 0.04 -0.24 68 1 -0.44 0.01 -0.37 -0.08 0.01 -0.01 0.18 -0.02 0.00 69 1 0.53 0.06 -0.21 0.05 0.00 0.01 -0.08 0.01 -0.04 31 32 33 A A A Frequencies -- 233.4292 235.4389 238.4012 Red. masses -- 1.3113 4.0922 1.2300 Frc consts -- 0.0421 0.1336 0.0412 IR Inten -- 97.0903 25.9881 0.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 -0.05 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 10 8 0.01 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 11 8 0.01 0.03 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.09 -0.05 0.01 -0.03 -0.01 -0.05 0.00 0.00 0.00 13 1 0.93 0.30 -0.05 0.24 0.06 -0.06 -0.06 -0.02 0.01 14 8 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.01 -0.05 -0.04 -0.02 0.02 0.00 0.00 0.01 16 6 0.01 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.01 0.01 0.02 0.01 0.02 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 21 1 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 0.00 0.00 22 1 0.04 0.00 0.02 0.03 0.00 0.03 0.01 0.00 0.00 23 6 0.01 0.00 -0.02 0.01 -0.01 0.05 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.01 0.00 -0.01 26 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 27 6 0.00 0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 28 1 0.01 -0.01 -0.02 0.07 -0.02 0.07 0.03 -0.02 0.00 29 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 30 1 0.01 0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 0.00 31 1 0.00 0.01 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.03 -0.10 -0.10 0.00 -0.03 -0.01 33 8 0.01 0.00 -0.02 -0.05 -0.03 0.11 -0.02 -0.02 0.02 34 8 0.00 -0.01 0.00 0.03 0.06 0.08 0.00 0.02 0.02 35 8 0.01 0.02 0.02 -0.08 -0.11 -0.18 -0.03 0.01 -0.02 36 1 0.00 0.01 0.01 -0.01 -0.02 -0.09 -0.02 0.03 -0.02 37 8 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.01 38 1 -0.04 0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.00 -0.01 39 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.01 40 8 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 41 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 42 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.01 -0.03 43 1 0.01 0.04 -0.01 -0.04 -0.41 0.16 0.00 0.55 -0.26 44 1 0.00 -0.01 0.05 -0.01 0.00 -0.40 0.03 -0.04 0.54 45 1 -0.01 -0.03 -0.02 -0.01 0.26 0.22 -0.01 -0.41 -0.35 46 6 0.00 0.00 0.00 0.08 -0.01 0.02 0.02 0.00 0.01 47 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.01 -0.01 0.01 48 6 0.00 0.01 0.00 -0.02 -0.05 0.05 0.00 0.00 0.01 49 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.01 0.01 0.02 50 6 0.00 0.00 0.00 0.05 0.04 0.05 0.01 0.02 0.02 51 1 0.00 0.00 0.00 0.11 -0.04 0.02 0.03 -0.01 0.01 52 1 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 53 1 -0.01 0.00 0.00 0.03 0.04 0.05 0.00 0.01 0.02 54 1 -0.01 0.00 0.00 0.07 0.06 0.10 0.01 0.02 0.03 55 1 -0.01 0.00 -0.01 0.10 -0.03 0.06 0.03 0.00 0.00 56 8 -0.01 0.00 -0.01 0.04 -0.04 0.03 0.01 -0.01 0.00 57 8 0.00 0.00 0.00 0.02 0.04 0.04 0.01 0.01 0.01 58 1 0.02 -0.04 -0.02 0.01 0.09 0.06 0.01 0.00 0.01 59 8 0.01 0.00 -0.01 -0.07 -0.03 0.11 0.00 0.00 0.02 60 1 0.02 0.00 -0.02 -0.07 -0.01 0.11 0.00 -0.01 0.02 61 8 0.01 0.00 0.01 -0.17 0.07 0.02 -0.04 0.02 0.04 62 1 0.01 0.00 0.01 -0.15 0.09 0.04 -0.06 0.05 0.04 63 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.02 0.00 -0.01 64 8 0.00 0.00 0.00 0.02 0.01 -0.06 0.00 0.00 -0.02 65 8 0.00 0.00 0.00 -0.01 0.01 -0.12 0.01 0.00 -0.03 66 6 0.00 0.00 0.00 0.05 0.01 -0.12 0.01 0.00 -0.03 67 1 -0.01 -0.01 0.02 0.06 0.03 -0.20 0.02 0.01 -0.05 68 1 -0.02 0.00 -0.02 0.11 -0.03 -0.10 0.03 -0.01 -0.03 69 1 0.01 0.01 -0.01 -0.01 0.05 -0.11 0.00 0.01 -0.03 34 35 36 A A A Frequencies -- 245.8078 254.3494 269.1220 Red. masses -- 4.1689 1.0828 5.8341 Frc consts -- 0.1484 0.0413 0.2490 IR Inten -- 7.2029 3.4025 1.9178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.06 0.01 0.00 2 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.04 0.05 0.03 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 0.02 4 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.04 -0.03 0.00 5 6 -0.03 0.00 0.02 0.00 0.00 -0.02 -0.07 0.02 -0.01 6 1 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.09 0.02 0.05 7 1 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.08 -0.01 0.00 8 1 -0.03 0.01 0.03 0.00 -0.01 -0.01 -0.08 0.04 -0.01 9 1 -0.01 0.00 0.03 0.02 0.01 0.01 -0.07 0.03 0.03 10 8 -0.04 0.01 0.01 0.00 0.02 -0.02 -0.04 0.02 0.03 11 8 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.10 0.10 12 8 0.04 0.01 0.03 0.02 0.01 0.00 0.10 0.02 -0.07 13 1 -0.17 -0.04 0.04 -0.01 0.00 0.00 0.12 -0.04 -0.07 14 8 0.04 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 15 1 0.05 0.04 -0.04 0.00 0.00 -0.01 0.11 0.09 -0.12 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 17 8 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.02 -0.01 18 8 -0.02 -0.04 -0.03 0.00 0.01 0.01 -0.05 -0.05 -0.03 19 6 0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.01 0.05 20 1 0.01 -0.02 0.01 -0.09 -0.38 -0.39 0.00 -0.07 0.02 21 1 0.03 -0.02 -0.01 -0.34 0.45 0.09 0.00 0.10 0.05 22 1 0.02 -0.01 -0.01 0.47 -0.09 0.37 0.09 -0.03 0.14 23 6 0.06 -0.05 -0.06 -0.01 0.00 0.01 0.09 -0.03 0.05 24 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.13 0.02 -0.01 25 6 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.05 0.03 0.01 26 6 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.08 0.07 27 6 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.06 0.04 0.09 28 1 0.04 -0.09 -0.08 -0.01 0.00 0.00 0.04 -0.04 0.03 29 1 0.02 -0.01 -0.11 0.00 0.00 0.00 0.03 0.03 -0.01 30 1 -0.04 -0.02 0.00 -0.01 0.00 0.01 0.05 0.16 0.09 31 1 0.02 0.03 0.00 -0.01 -0.01 0.01 0.11 0.08 0.07 32 1 0.00 0.00 0.02 0.00 0.00 0.00 0.14 0.01 0.00 33 8 0.07 -0.03 -0.07 0.00 0.00 0.00 0.14 0.01 0.00 34 8 0.01 -0.02 0.02 0.00 0.00 -0.01 0.13 0.05 -0.03 35 8 -0.09 0.15 0.03 -0.01 0.00 0.00 -0.01 0.03 -0.05 36 1 -0.07 0.19 -0.04 -0.01 0.01 0.00 -0.01 0.04 -0.07 37 8 -0.13 0.02 -0.03 0.00 -0.02 0.00 -0.05 0.15 -0.01 38 1 -0.12 0.01 -0.03 -0.04 0.00 -0.02 -0.05 0.11 -0.01 39 6 0.09 -0.07 -0.04 0.00 0.01 0.00 0.00 -0.08 -0.01 40 8 0.03 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.04 -0.04 41 8 0.08 -0.14 -0.03 0.00 0.02 0.00 -0.03 -0.18 -0.08 42 6 0.05 0.17 0.07 0.00 0.02 0.00 -0.06 -0.19 -0.06 43 1 0.16 -0.09 0.21 0.01 0.01 0.01 -0.12 -0.15 -0.09 44 1 -0.12 0.25 -0.22 0.00 0.02 0.00 0.05 -0.23 -0.01 45 1 0.11 0.45 0.27 0.01 0.02 0.01 -0.10 -0.27 -0.11 46 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.07 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.01 48 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 49 6 -0.01 0.03 0.05 0.00 0.00 0.00 0.03 -0.03 -0.06 50 6 0.00 0.02 0.04 0.00 0.00 0.00 0.09 0.07 -0.06 51 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.06 0.05 0.08 52 1 -0.05 0.02 -0.01 0.00 0.00 0.00 0.08 0.01 -0.01 53 1 -0.05 -0.01 0.03 0.00 0.00 0.00 0.04 -0.05 -0.08 54 1 -0.02 0.02 0.08 0.00 0.00 0.00 0.09 0.06 -0.10 55 1 0.00 0.01 -0.05 0.00 0.00 0.00 -0.07 -0.02 0.00 56 8 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.03 -0.01 57 8 -0.01 0.00 0.03 0.00 0.00 0.00 -0.05 -0.02 0.00 58 1 0.02 -0.10 -0.02 0.00 0.00 0.00 -0.17 0.11 0.10 59 8 0.06 0.02 -0.01 0.00 0.00 0.00 -0.11 0.01 -0.01 60 1 0.07 -0.02 -0.03 0.00 0.00 0.00 -0.12 0.07 0.00 61 8 0.00 -0.01 0.18 0.01 0.00 0.00 -0.04 -0.02 0.01 62 1 -0.14 0.15 0.17 0.00 0.00 0.00 -0.06 0.05 0.03 63 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 64 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 65 8 -0.02 0.01 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.08 66 6 0.03 0.02 -0.09 0.00 0.00 0.01 -0.04 -0.02 0.09 67 1 0.03 0.02 -0.10 0.00 0.00 0.01 -0.05 -0.05 0.12 68 1 0.03 -0.02 -0.11 0.00 0.00 0.01 -0.06 0.04 0.12 69 1 0.04 0.06 -0.10 0.00 0.00 0.01 -0.04 -0.08 0.11 37 38 39 A A A Frequencies -- 277.2802 285.9966 291.4885 Red. masses -- 4.3508 3.3885 1.4591 Frc consts -- 0.1971 0.1633 0.0730 IR Inten -- 3.3579 26.7947 170.2228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 -0.02 0.04 0.00 0.01 -0.02 2 6 -0.02 0.03 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.05 0.02 -0.03 0.04 -0.01 0.00 0.00 4 6 -0.03 -0.03 0.01 0.02 0.01 0.04 -0.01 -0.01 -0.01 5 6 -0.04 0.00 0.00 0.01 -0.04 0.06 -0.01 0.01 -0.03 6 1 -0.05 -0.01 0.07 0.04 -0.03 0.02 -0.02 0.00 0.01 7 1 -0.07 -0.01 0.01 0.02 0.03 0.05 -0.03 -0.02 -0.02 8 1 -0.04 0.00 -0.01 0.03 -0.05 0.08 -0.02 0.02 -0.04 9 1 -0.07 0.02 0.10 -0.10 0.00 0.10 0.02 0.01 -0.01 10 8 -0.02 0.02 0.02 -0.02 0.00 0.02 0.01 0.01 -0.01 11 8 -0.01 0.12 0.01 -0.03 0.11 -0.09 0.01 -0.01 0.03 12 8 0.03 -0.01 0.07 -0.08 -0.03 0.17 0.03 0.00 -0.04 13 1 -0.09 -0.02 0.08 -0.19 0.05 0.18 0.08 -0.01 -0.04 14 8 0.06 -0.01 -0.01 0.04 0.01 0.03 -0.01 -0.01 -0.02 15 1 0.08 0.05 -0.06 0.05 0.03 -0.02 -0.01 -0.01 0.00 16 6 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 18 8 -0.03 -0.02 -0.02 -0.02 -0.03 -0.05 0.00 0.01 0.02 19 6 -0.01 -0.01 0.02 -0.03 -0.02 -0.08 0.01 0.01 0.04 20 1 -0.03 -0.07 -0.05 -0.05 -0.09 -0.19 0.02 0.03 0.09 21 1 -0.06 0.10 0.02 -0.15 0.03 -0.04 0.06 0.00 0.02 22 1 0.07 -0.03 0.11 0.07 -0.02 -0.05 -0.03 0.01 0.04 23 6 0.03 0.03 -0.01 0.03 0.01 -0.09 -0.01 0.00 0.02 24 6 -0.03 -0.05 -0.02 -0.01 0.01 0.00 -0.01 -0.02 0.00 25 6 0.05 0.01 -0.05 0.01 0.02 -0.01 0.00 -0.01 -0.01 26 6 0.05 0.08 -0.01 0.01 0.02 -0.05 0.00 0.00 0.01 27 6 0.02 0.07 -0.01 -0.01 0.07 -0.12 0.00 -0.01 0.03 28 1 0.01 0.07 -0.01 0.14 -0.02 -0.05 -0.04 0.01 0.01 29 1 -0.04 0.00 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.03 30 1 0.01 0.07 -0.02 0.02 -0.05 -0.07 -0.01 0.02 0.01 31 1 0.04 0.07 -0.04 0.01 0.08 -0.15 -0.01 -0.02 0.04 32 1 -0.13 0.00 -0.07 0.01 -0.03 -0.02 -0.04 0.00 -0.01 33 8 0.05 -0.02 -0.06 -0.09 -0.01 0.05 0.02 -0.01 -0.03 34 8 -0.07 -0.12 0.08 0.00 0.06 0.01 -0.02 -0.04 0.03 35 8 0.15 -0.05 0.01 0.07 -0.04 0.00 0.00 0.01 0.00 36 1 0.11 -0.12 0.04 0.05 -0.08 0.04 -0.01 0.00 -0.02 37 8 0.07 0.08 0.06 0.02 0.03 0.05 0.01 -0.01 -0.01 38 1 0.06 0.14 0.05 -0.01 0.13 0.03 0.01 -0.02 -0.01 39 6 -0.02 0.01 0.01 0.03 -0.03 -0.06 -0.01 0.01 0.02 40 8 -0.04 0.01 0.00 0.01 -0.04 0.01 0.00 0.01 0.00 41 8 -0.03 -0.03 -0.02 0.02 -0.09 0.01 -0.01 0.03 0.00 42 6 -0.05 -0.11 -0.04 0.02 0.03 0.02 -0.01 -0.01 0.00 43 1 -0.12 -0.10 -0.06 0.05 0.01 0.03 -0.02 -0.01 -0.01 44 1 0.05 -0.14 -0.02 -0.03 0.05 -0.01 0.01 -0.01 0.00 45 1 -0.08 -0.16 -0.07 0.03 0.07 0.04 -0.01 -0.02 -0.01 46 6 -0.03 -0.06 0.03 0.01 0.02 -0.02 0.00 -0.01 0.00 47 6 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.05 48 6 -0.04 0.04 0.03 0.01 -0.01 -0.02 -0.01 0.03 -0.03 49 6 -0.05 0.05 0.08 0.00 0.00 -0.02 -0.03 0.02 0.01 50 6 -0.08 -0.09 0.10 0.01 0.03 -0.02 -0.03 -0.03 0.03 51 1 -0.03 -0.06 -0.06 0.00 0.03 0.00 -0.03 0.01 -0.03 52 1 -0.12 -0.01 0.01 0.01 0.01 -0.03 -0.05 0.03 -0.05 53 1 -0.09 0.09 0.12 0.01 0.00 -0.03 -0.07 0.02 0.02 54 1 -0.12 -0.10 0.15 0.03 0.04 -0.03 -0.04 -0.03 0.05 55 1 -0.01 0.01 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.05 56 8 -0.01 -0.05 0.02 0.04 0.03 -0.01 0.04 0.02 -0.01 57 8 -0.03 0.01 0.01 0.02 0.00 -0.02 0.01 -0.03 -0.01 58 1 0.16 -0.24 -0.16 -0.33 0.46 0.31 -0.52 0.60 0.45 59 8 0.07 0.00 -0.04 0.01 -0.02 0.03 0.07 0.00 -0.01 60 1 0.11 -0.05 -0.11 -0.09 -0.03 0.23 -0.07 -0.05 0.27 61 8 0.03 0.04 -0.02 -0.04 0.01 -0.03 0.01 0.00 0.03 62 1 0.08 -0.07 -0.05 0.02 -0.01 0.00 -0.02 0.01 0.02 63 6 0.00 0.03 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 64 8 0.00 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 65 8 -0.01 0.04 -0.06 0.01 -0.02 -0.01 0.01 -0.01 -0.03 66 6 0.08 0.05 -0.17 -0.03 -0.03 0.07 -0.01 0.00 0.00 67 1 0.09 0.09 -0.21 -0.04 -0.04 0.09 -0.01 0.00 0.01 68 1 0.10 -0.07 -0.23 -0.04 0.03 0.10 -0.01 0.00 0.00 69 1 0.09 0.15 -0.20 -0.04 -0.08 0.09 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 297.7778 307.2235 326.8997 Red. masses -- 4.0316 6.0548 4.5938 Frc consts -- 0.2106 0.3367 0.2892 IR Inten -- 7.2770 5.4380 5.9714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.13 -0.01 0.01 0.00 0.01 0.00 -0.01 2 6 0.04 0.00 0.01 -0.06 0.11 0.11 0.00 0.00 -0.01 3 6 -0.01 -0.07 0.01 -0.05 0.00 0.09 0.00 -0.01 0.00 4 6 -0.05 -0.08 -0.08 -0.08 -0.04 0.03 0.01 0.00 0.00 5 6 -0.04 0.04 -0.15 -0.08 0.03 -0.02 0.01 -0.01 -0.01 6 1 -0.08 -0.03 0.04 -0.12 0.00 0.19 0.00 0.00 -0.01 7 1 -0.12 -0.13 -0.11 -0.18 0.01 0.04 0.00 -0.01 -0.01 8 1 -0.05 0.02 -0.18 -0.11 0.08 -0.08 0.01 -0.02 0.00 9 1 0.07 0.03 0.10 -0.19 0.07 0.12 -0.02 0.00 0.01 10 8 0.01 0.09 -0.09 0.04 0.00 0.11 0.00 0.01 -0.02 11 8 0.03 0.01 -0.05 -0.04 0.25 0.14 -0.01 0.02 -0.02 12 8 0.05 -0.03 0.11 0.11 0.01 -0.11 -0.01 0.00 0.03 13 1 -0.05 0.04 0.13 0.15 -0.14 -0.12 -0.04 0.02 0.03 14 8 -0.02 -0.08 -0.05 0.06 -0.01 -0.07 0.01 0.00 0.00 15 1 -0.03 -0.06 0.04 0.08 0.08 -0.10 0.01 0.00 0.00 16 6 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 -0.05 -0.06 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.11 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.09 0.06 0.27 -0.03 -0.01 -0.01 0.01 0.00 0.02 20 1 0.11 0.15 0.48 -0.02 0.03 0.03 0.01 0.01 0.03 21 1 0.34 0.11 0.16 0.01 -0.06 -0.02 0.03 0.00 0.01 22 1 -0.08 0.03 0.33 -0.08 0.00 -0.04 -0.01 0.00 0.02 23 6 0.01 0.01 -0.05 -0.04 -0.03 -0.06 0.00 0.00 -0.02 24 6 -0.02 0.02 0.00 -0.03 0.00 -0.01 0.01 0.03 0.02 25 6 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 26 6 -0.01 0.01 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.00 27 6 0.00 0.02 -0.07 -0.09 -0.02 0.04 -0.01 0.00 -0.02 28 1 0.07 -0.02 -0.03 0.00 -0.11 -0.06 0.03 -0.01 -0.01 29 1 -0.02 0.01 0.02 0.00 0.02 0.01 0.02 0.01 0.03 30 1 -0.01 -0.05 -0.05 0.02 0.12 0.05 0.01 -0.02 0.00 31 1 -0.01 0.02 -0.05 -0.09 -0.06 0.00 -0.01 0.00 -0.03 32 1 0.01 -0.01 0.01 -0.03 -0.04 -0.04 -0.01 0.01 0.00 33 8 -0.07 0.00 0.04 -0.11 -0.02 0.03 -0.03 0.02 0.03 34 8 -0.01 0.04 -0.02 -0.03 0.03 0.02 0.00 0.02 0.07 35 8 0.02 -0.02 0.01 0.02 -0.03 -0.03 -0.06 0.00 -0.04 36 1 0.01 -0.03 0.04 0.01 -0.05 -0.01 -0.03 0.05 -0.04 37 8 -0.02 0.02 0.02 0.18 -0.20 -0.20 0.00 -0.02 -0.02 38 1 0.06 0.04 0.05 -0.10 -0.27 -0.31 -0.02 -0.03 -0.03 39 6 0.02 -0.01 -0.04 0.02 -0.03 -0.05 0.00 0.00 -0.02 40 8 0.01 -0.03 0.00 0.03 -0.05 -0.01 0.01 -0.01 0.00 41 8 0.01 -0.04 0.01 0.03 -0.03 0.04 0.00 0.00 0.01 42 6 0.01 0.03 0.01 0.04 0.11 0.04 0.01 0.01 0.01 43 1 0.04 0.03 0.02 0.13 0.13 0.06 0.02 0.02 0.01 44 1 -0.02 0.04 0.01 -0.08 0.15 0.06 -0.01 0.02 0.02 45 1 0.03 0.05 0.03 0.08 0.16 0.07 0.01 0.01 0.01 46 6 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.04 -0.02 0.04 47 6 0.01 0.00 0.01 0.01 0.00 0.01 0.04 0.03 0.01 48 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.03 0.06 0.00 49 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.02 50 6 0.00 0.02 -0.02 -0.02 0.00 -0.01 0.03 -0.03 0.05 51 1 0.00 0.01 0.00 -0.02 0.00 -0.02 0.04 -0.02 0.04 52 1 0.02 -0.01 0.01 0.01 -0.01 0.01 0.04 0.02 0.02 53 1 0.04 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.05 54 1 0.02 0.03 -0.03 -0.01 0.00 -0.02 0.06 -0.02 0.04 55 1 0.03 0.00 0.03 0.02 0.00 0.02 -0.09 0.04 -0.12 56 8 0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.01 0.03 57 8 0.02 0.02 -0.01 0.02 0.02 -0.01 0.06 -0.20 0.20 58 1 0.14 -0.10 -0.11 0.12 -0.08 -0.09 -0.34 -0.11 0.37 59 8 -0.01 -0.01 0.03 0.01 -0.01 0.02 -0.17 0.13 -0.25 60 1 0.01 0.00 -0.02 0.02 -0.02 0.00 -0.05 0.35 -0.49 61 8 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.05 0.00 -0.07 62 1 0.01 0.00 0.00 0.06 -0.05 -0.03 0.14 -0.13 -0.08 63 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 64 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 65 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.02 66 6 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.04 67 1 -0.01 -0.02 0.03 -0.01 -0.01 0.03 0.02 0.03 -0.06 68 1 -0.01 0.01 0.04 -0.01 0.01 0.03 0.03 -0.03 -0.05 69 1 -0.01 -0.03 0.03 -0.01 -0.03 0.02 0.01 0.05 -0.05 43 44 45 A A A Frequencies -- 336.1651 344.5307 348.2112 Red. masses -- 4.2200 6.0665 5.3985 Frc consts -- 0.2810 0.4243 0.3857 IR Inten -- 4.6760 0.2527 21.4292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.08 0.17 0.02 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.01 -0.06 0.05 0.02 -0.03 -0.01 3 6 0.00 0.00 0.01 0.00 -0.07 0.04 0.01 0.01 -0.02 4 6 -0.01 0.00 0.00 -0.07 -0.06 0.02 0.01 0.02 -0.01 5 6 -0.01 0.01 0.00 -0.14 0.12 0.00 0.01 0.00 0.01 6 1 -0.01 0.00 0.02 -0.06 -0.06 0.10 0.02 0.01 -0.04 7 1 -0.01 0.00 0.01 -0.09 -0.02 0.03 0.04 0.01 0.00 8 1 -0.02 0.02 -0.01 -0.20 0.31 -0.09 0.01 0.00 0.02 9 1 0.00 0.00 0.00 0.02 -0.06 0.02 0.07 -0.02 -0.05 10 8 0.00 -0.01 0.02 -0.01 -0.09 0.16 -0.01 0.00 -0.01 11 8 0.00 -0.01 0.01 -0.02 -0.12 -0.05 0.02 -0.08 0.02 12 8 0.01 0.00 -0.02 0.15 -0.06 -0.09 0.00 0.01 -0.02 13 1 0.02 -0.02 -0.02 0.13 -0.18 -0.10 0.00 0.00 -0.03 14 8 -0.01 0.00 -0.01 -0.15 -0.07 -0.13 -0.01 0.01 0.01 15 1 -0.01 0.00 0.00 -0.21 -0.19 0.09 -0.02 -0.01 0.02 16 6 0.00 0.01 0.00 0.04 0.14 0.03 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.08 0.05 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.14 0.04 0.10 -0.01 -0.01 -0.01 19 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.13 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.02 -0.03 -0.06 -0.24 0.00 -0.01 -0.01 21 1 -0.02 0.00 -0.01 -0.18 -0.08 -0.06 -0.01 0.00 0.00 22 1 0.01 0.00 -0.01 0.06 0.00 -0.19 0.01 0.00 0.00 23 6 -0.01 0.00 0.01 -0.02 -0.01 -0.03 0.03 0.00 -0.01 24 6 -0.02 -0.07 -0.02 -0.01 0.01 -0.02 -0.02 0.11 0.05 25 6 0.02 -0.04 -0.03 0.01 0.02 -0.04 0.01 0.09 0.02 26 6 0.02 0.01 -0.01 -0.01 0.04 -0.04 0.00 0.04 0.03 27 6 0.01 0.00 0.01 -0.03 0.01 -0.02 0.02 -0.01 0.04 28 1 -0.05 0.04 0.00 -0.02 -0.04 -0.04 0.03 -0.07 -0.02 29 1 -0.01 -0.04 -0.08 -0.03 0.02 -0.03 0.04 0.09 0.09 30 1 0.00 0.01 -0.01 -0.05 -0.01 -0.05 -0.01 0.05 0.03 31 1 0.00 -0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.08 32 1 -0.06 -0.04 -0.03 -0.01 -0.01 -0.03 -0.16 0.11 -0.04 33 8 0.02 -0.05 -0.07 -0.05 0.00 0.00 0.01 0.11 0.07 34 8 -0.03 -0.04 0.06 -0.01 0.05 0.00 -0.11 0.07 0.27 35 8 0.06 0.00 0.02 0.12 -0.02 0.02 -0.12 0.01 -0.13 36 1 0.05 -0.02 0.03 0.08 -0.10 0.06 -0.11 0.04 -0.15 37 8 -0.01 0.03 0.02 -0.07 0.11 0.10 -0.01 0.05 0.01 38 1 0.01 0.05 0.03 0.10 0.16 0.17 0.04 0.02 0.03 39 6 -0.01 0.02 0.03 0.02 -0.03 -0.04 0.03 -0.05 -0.05 40 8 -0.01 0.03 0.01 0.02 -0.04 -0.01 0.02 -0.07 -0.02 41 8 -0.01 0.04 0.00 0.02 -0.05 -0.01 0.02 -0.12 -0.03 42 6 -0.02 0.00 -0.01 0.03 0.04 0.02 0.04 -0.01 0.01 43 1 -0.04 -0.03 -0.01 0.08 0.06 0.02 0.08 0.02 0.01 44 1 0.01 -0.01 -0.03 -0.04 0.06 0.03 -0.02 0.01 0.03 45 1 -0.02 0.00 0.00 0.04 0.06 0.02 0.04 0.00 0.01 46 6 0.00 0.06 -0.10 0.01 -0.01 0.02 -0.03 0.03 -0.05 47 6 0.01 0.05 0.06 0.02 -0.01 0.00 -0.02 0.02 0.00 48 6 -0.01 0.04 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 49 6 -0.04 0.04 0.02 0.01 0.00 0.00 -0.04 -0.04 0.02 50 6 -0.07 0.00 -0.02 0.01 0.02 0.00 -0.08 -0.06 0.02 51 1 -0.05 0.09 -0.17 0.02 -0.02 0.04 -0.05 0.03 -0.10 52 1 -0.03 0.01 0.06 0.01 -0.01 0.00 -0.07 0.02 0.00 53 1 0.01 0.04 0.01 0.02 0.01 0.00 -0.09 -0.05 0.03 54 1 -0.13 -0.02 0.00 0.04 0.03 0.00 -0.05 -0.06 -0.04 55 1 -0.05 0.05 0.04 0.01 -0.01 0.00 -0.01 0.02 0.01 56 8 0.01 0.11 0.03 0.01 -0.02 0.00 -0.03 0.04 -0.01 57 8 0.04 -0.04 0.10 0.02 -0.02 0.01 -0.02 0.03 -0.03 58 1 0.16 -0.33 -0.07 -0.04 0.04 0.05 0.12 -0.10 -0.13 59 8 0.00 0.05 -0.02 -0.03 0.00 -0.02 0.11 -0.01 0.04 60 1 0.08 0.07 -0.19 -0.02 0.04 -0.04 0.08 -0.11 0.12 61 8 -0.09 0.05 0.06 -0.01 0.01 -0.04 0.15 -0.07 -0.14 62 1 -0.11 0.11 0.08 0.07 -0.04 -0.02 0.47 -0.41 -0.10 63 6 0.07 -0.04 -0.14 -0.01 0.00 0.02 0.00 0.00 -0.05 64 8 0.08 -0.07 -0.18 -0.01 0.01 0.03 0.02 -0.02 -0.06 65 8 0.08 -0.04 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 66 6 -0.08 -0.13 0.17 0.01 0.02 -0.02 -0.02 -0.03 0.04 67 1 -0.11 -0.21 0.25 0.02 0.03 -0.03 -0.03 -0.06 0.09 68 1 -0.12 0.15 0.29 0.02 -0.02 -0.04 -0.05 0.05 0.07 69 1 -0.11 -0.36 0.24 0.02 0.05 -0.03 -0.02 -0.11 0.06 46 47 48 A A A Frequencies -- 369.0358 371.2908 384.6964 Red. masses -- 6.5089 6.3979 7.5573 Frc consts -- 0.5223 0.5197 0.6590 IR Inten -- 20.0601 23.8344 2.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 2 6 0.10 0.07 0.07 -0.06 0.01 -0.02 0.02 0.02 0.02 3 6 0.03 0.08 0.05 -0.02 -0.04 0.00 0.01 0.01 0.02 4 6 0.01 0.07 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 5 6 0.03 -0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 6 1 0.04 0.03 0.12 -0.05 -0.02 0.00 0.01 0.00 0.05 7 1 0.00 0.06 -0.01 -0.04 -0.04 0.00 -0.01 0.01 0.00 8 1 0.05 -0.07 0.03 -0.04 0.02 -0.04 0.00 0.01 0.00 9 1 0.21 0.08 0.00 -0.16 0.00 0.04 0.02 0.02 0.02 10 8 0.05 0.07 0.06 -0.01 -0.02 0.00 0.02 0.02 0.03 11 8 0.10 -0.09 0.10 -0.06 0.13 -0.06 0.01 0.00 0.00 12 8 -0.01 0.04 -0.11 0.00 -0.02 0.08 0.00 0.00 -0.01 13 1 0.13 -0.07 -0.13 -0.08 0.03 0.09 0.03 -0.02 -0.02 14 8 0.02 0.08 0.05 0.02 -0.05 -0.03 0.00 0.01 0.00 15 1 0.02 0.10 0.03 0.03 -0.02 -0.03 0.00 0.01 0.01 16 6 -0.03 -0.11 -0.05 0.02 0.04 0.02 0.00 -0.02 -0.01 17 8 -0.10 -0.07 -0.07 0.03 0.02 0.02 -0.02 -0.02 -0.02 18 8 -0.11 -0.05 -0.12 0.05 0.03 0.06 -0.01 -0.01 -0.02 19 6 -0.03 -0.01 0.07 0.02 0.00 -0.02 0.00 0.00 0.02 20 1 -0.03 -0.02 0.12 0.02 0.00 -0.03 -0.01 0.00 0.03 21 1 0.05 0.09 0.02 -0.01 -0.03 -0.01 0.02 0.02 0.00 22 1 -0.05 -0.04 0.17 0.02 0.01 -0.05 -0.01 -0.01 0.04 23 6 -0.09 -0.04 -0.04 -0.02 -0.01 0.01 -0.04 -0.01 -0.03 24 6 -0.02 -0.07 -0.07 0.09 -0.16 -0.01 0.05 0.01 -0.02 25 6 0.06 -0.04 -0.10 0.10 -0.15 -0.03 0.03 -0.01 -0.01 26 6 -0.01 0.00 -0.01 0.05 -0.12 0.02 -0.01 -0.04 0.00 27 6 -0.03 -0.06 0.06 0.01 -0.01 -0.09 -0.02 -0.02 -0.03 28 1 -0.13 -0.06 -0.06 -0.03 0.11 0.03 -0.01 -0.02 -0.02 29 1 0.03 -0.04 -0.17 0.20 -0.14 -0.18 0.07 -0.01 -0.02 30 1 -0.08 0.04 -0.01 0.13 -0.16 0.01 0.01 -0.05 -0.01 31 1 -0.13 -0.17 0.12 0.05 -0.06 -0.21 -0.04 -0.06 -0.03 32 1 -0.02 -0.13 -0.11 0.06 -0.17 -0.04 0.11 -0.04 0.00 33 8 -0.13 -0.08 -0.06 0.01 -0.14 -0.10 -0.06 -0.01 0.02 34 8 -0.02 0.10 0.09 0.09 0.05 0.26 0.08 0.04 -0.06 35 8 0.21 0.02 0.04 -0.04 0.09 -0.03 0.04 0.03 0.00 36 1 0.14 -0.10 0.05 0.00 0.16 -0.14 0.02 0.01 -0.08 37 8 -0.14 0.12 0.07 -0.13 0.00 -0.05 -0.08 0.02 0.01 38 1 -0.04 0.17 0.11 -0.13 0.00 -0.05 -0.06 0.04 0.02 39 6 -0.02 -0.02 -0.03 -0.04 0.06 0.07 -0.02 0.00 -0.02 40 8 0.02 -0.06 -0.03 -0.03 0.09 0.02 0.01 -0.03 -0.01 41 8 0.00 0.05 0.03 -0.02 0.16 0.04 -0.01 0.05 0.03 42 6 0.03 0.09 0.03 -0.05 0.01 -0.01 0.01 0.03 0.01 43 1 0.12 0.12 0.04 -0.11 -0.04 -0.01 0.05 0.06 0.01 44 1 -0.09 0.13 0.05 0.03 -0.02 -0.05 -0.04 0.05 0.04 45 1 0.06 0.13 0.05 -0.05 0.00 -0.01 0.02 0.04 0.02 46 6 0.01 0.01 0.00 0.06 0.08 0.00 0.10 -0.02 0.09 47 6 0.06 -0.01 -0.02 0.00 -0.02 -0.04 -0.22 -0.06 0.10 48 6 0.04 -0.03 -0.01 0.03 -0.02 -0.04 -0.14 0.00 0.06 49 6 0.02 -0.02 0.00 0.03 -0.05 -0.01 -0.02 0.10 0.00 50 6 0.00 0.04 -0.01 0.06 0.02 0.01 0.10 0.03 0.06 51 1 0.02 0.00 0.04 0.11 0.04 0.05 0.16 -0.07 0.07 52 1 0.04 0.00 -0.03 0.04 0.02 -0.05 -0.12 -0.12 0.14 53 1 0.05 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.11 0.02 54 1 0.04 0.05 -0.05 0.02 -0.01 -0.07 0.16 0.08 0.16 55 1 0.07 -0.01 0.00 0.02 -0.02 -0.01 -0.25 -0.06 0.08 56 8 0.00 -0.02 -0.07 -0.05 -0.01 -0.08 0.03 -0.01 0.31 57 8 0.06 -0.01 0.02 -0.03 0.03 -0.02 -0.23 0.04 -0.13 58 1 0.01 0.01 0.04 0.04 -0.04 -0.08 -0.16 0.29 -0.03 59 8 -0.03 -0.01 0.00 0.00 -0.02 0.04 -0.07 -0.04 -0.05 60 1 -0.02 0.03 -0.01 -0.01 -0.03 0.08 0.00 -0.07 -0.20 61 8 -0.03 0.00 -0.06 0.06 -0.05 -0.08 0.27 0.02 -0.03 62 1 0.22 -0.15 0.02 0.34 -0.24 0.00 0.04 0.03 -0.17 63 6 -0.02 0.00 0.03 0.00 0.04 0.02 0.07 -0.01 -0.04 64 8 -0.02 0.01 0.04 0.00 0.01 -0.02 0.05 -0.04 -0.09 65 8 -0.03 0.00 0.04 -0.06 0.01 0.08 0.06 0.00 -0.13 66 6 0.00 0.03 -0.01 -0.02 0.01 0.01 0.02 -0.07 0.00 67 1 0.01 0.04 -0.01 -0.02 0.00 0.04 0.01 -0.09 -0.01 68 1 0.00 -0.02 -0.04 -0.03 0.04 0.02 0.03 0.02 0.06 69 1 0.02 0.06 -0.03 -0.01 -0.01 0.02 -0.03 -0.15 0.04 49 50 51 A A A Frequencies -- 393.2651 440.1123 453.2475 Red. masses -- 5.8541 5.2341 3.6340 Frc consts -- 0.5334 0.5973 0.4398 IR Inten -- 2.5513 1.3464 14.1828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.01 -0.09 0.16 -0.08 -0.03 0.03 0.01 2 6 0.17 0.06 0.09 -0.05 -0.10 -0.05 0.01 -0.02 -0.04 3 6 0.15 0.00 0.09 0.13 -0.04 -0.06 -0.02 -0.02 -0.04 4 6 0.06 0.05 0.01 0.20 0.07 0.03 0.00 -0.02 -0.01 5 6 -0.03 0.10 0.03 0.17 0.10 0.03 -0.02 0.01 0.01 6 1 0.17 -0.09 0.22 0.29 -0.06 -0.25 -0.03 0.00 -0.06 7 1 0.07 0.05 0.01 0.25 0.07 0.04 0.03 -0.03 -0.01 8 1 -0.06 0.26 0.08 0.16 0.23 0.11 -0.02 0.02 0.01 9 1 0.18 0.07 0.12 -0.14 -0.12 0.00 0.00 -0.03 -0.05 10 8 0.03 0.04 0.19 -0.04 -0.07 -0.14 -0.02 -0.02 -0.04 11 8 0.11 0.01 -0.09 0.02 0.12 0.13 0.08 0.08 0.08 12 8 0.04 -0.08 -0.02 0.03 -0.07 0.04 0.00 0.00 0.02 13 1 0.10 -0.17 -0.03 -0.10 -0.02 0.06 -0.04 0.05 0.02 14 8 -0.15 0.02 -0.03 -0.14 0.02 -0.03 0.00 -0.03 -0.01 15 1 -0.21 -0.18 0.12 -0.21 -0.30 0.06 0.01 -0.02 -0.01 16 6 -0.10 -0.01 -0.05 -0.12 0.08 0.00 -0.04 0.02 0.04 17 8 -0.07 -0.07 -0.05 0.03 -0.01 0.03 0.04 0.04 0.06 18 8 -0.08 -0.12 -0.14 -0.03 -0.12 -0.04 -0.03 -0.04 -0.01 19 6 -0.05 -0.04 0.05 0.02 -0.01 0.03 0.01 -0.01 -0.02 20 1 -0.05 -0.04 0.08 0.02 -0.01 0.04 0.00 -0.01 -0.05 21 1 0.02 0.04 0.01 0.03 -0.02 0.03 -0.05 -0.07 0.01 22 1 -0.06 -0.06 0.11 0.01 0.00 0.01 0.03 0.01 -0.08 23 6 0.09 0.06 -0.04 -0.06 -0.03 0.01 0.02 0.01 -0.02 24 6 0.00 0.01 0.04 0.01 -0.05 -0.02 0.01 0.05 -0.02 25 6 -0.01 -0.04 0.04 -0.02 0.01 -0.01 0.09 -0.02 -0.02 26 6 0.04 -0.08 -0.05 -0.03 0.08 0.07 0.04 -0.11 0.02 27 6 0.09 0.02 -0.13 -0.06 0.02 0.10 0.08 -0.06 0.01 28 1 0.19 0.10 0.01 -0.11 -0.04 -0.02 0.07 0.00 0.00 29 1 0.08 -0.03 0.07 -0.12 0.00 -0.08 0.22 -0.01 0.04 30 1 0.10 -0.16 -0.07 -0.07 0.16 0.09 0.03 -0.11 0.02 31 1 0.09 0.02 -0.12 -0.09 0.00 0.13 0.06 -0.11 -0.02 32 1 0.01 0.02 0.05 0.02 -0.06 -0.01 -0.01 0.02 -0.05 33 8 0.02 0.02 0.04 -0.03 -0.06 -0.05 -0.01 0.05 0.06 34 8 0.01 -0.03 0.00 0.02 0.00 0.02 -0.02 0.03 -0.02 35 8 -0.12 0.01 -0.02 0.02 -0.01 0.02 0.08 0.02 -0.03 36 1 -0.06 0.12 -0.05 0.00 -0.04 0.05 0.03 -0.04 -0.11 37 8 0.02 -0.07 -0.04 0.05 0.01 -0.01 -0.13 -0.01 -0.02 38 1 -0.08 0.00 -0.08 0.06 -0.11 0.00 0.02 -0.10 0.05 39 6 0.00 0.07 0.01 -0.01 -0.03 0.00 -0.02 0.01 -0.02 40 8 -0.03 0.09 0.05 0.01 -0.04 -0.03 0.00 -0.02 0.00 41 8 0.00 0.03 0.02 -0.01 0.01 0.00 -0.02 0.04 0.03 42 6 -0.05 -0.06 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 43 1 -0.15 -0.11 -0.03 0.07 0.05 0.01 0.02 0.00 0.01 44 1 0.09 -0.11 -0.07 -0.05 0.05 0.03 -0.02 0.01 0.01 45 1 -0.07 -0.09 -0.04 0.03 0.05 0.02 0.00 0.01 0.01 46 6 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.06 -0.04 0.00 47 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.05 0.01 48 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 49 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.03 -0.05 50 6 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.05 51 1 -0.01 0.01 -0.01 0.04 0.00 0.00 -0.12 0.02 0.05 52 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.04 0.02 0.03 53 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.05 -0.07 54 1 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.03 0.00 -0.04 55 1 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.07 0.06 -0.03 56 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.06 0.06 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 58 1 0.01 -0.03 -0.01 -0.02 0.05 0.02 0.11 -0.28 -0.13 59 8 0.01 0.01 0.00 -0.02 -0.01 0.01 0.07 0.04 -0.05 60 1 0.00 0.00 0.03 0.03 -0.01 -0.10 -0.26 0.06 0.61 61 8 0.00 -0.01 0.01 0.01 0.01 0.00 -0.07 -0.05 -0.01 62 1 -0.07 0.03 -0.01 0.10 -0.04 0.03 -0.15 0.04 -0.02 63 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.07 0.01 64 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.10 65 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.08 -0.02 -0.08 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 67 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.03 -0.06 68 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.03 -0.10 -0.07 69 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.09 -0.05 52 53 54 A A A Frequencies -- 453.7464 463.2317 470.8592 Red. masses -- 4.1159 3.0829 6.0972 Frc consts -- 0.4993 0.3898 0.7965 IR Inten -- 8.7060 29.6673 0.6627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.07 -0.15 0.07 2 6 0.03 -0.03 -0.03 -0.02 0.00 0.02 0.09 -0.04 0.00 3 6 -0.04 -0.02 -0.03 0.02 0.01 0.02 -0.04 -0.08 -0.01 4 6 -0.04 -0.01 -0.02 0.02 0.02 0.01 -0.11 0.03 -0.07 5 6 -0.04 0.01 0.00 0.04 0.00 0.00 -0.09 0.07 -0.08 6 1 -0.07 0.01 -0.04 0.05 -0.01 0.01 -0.11 -0.05 0.03 7 1 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.17 -0.01 -0.09 8 1 -0.03 -0.03 -0.01 0.04 0.00 0.00 -0.08 -0.02 -0.13 9 1 0.06 -0.03 -0.05 -0.02 0.00 0.03 0.16 -0.01 0.04 10 8 -0.03 0.00 -0.06 0.01 0.00 0.01 -0.02 0.06 -0.12 11 8 0.08 0.01 0.07 -0.07 -0.06 -0.03 0.12 -0.02 0.03 12 8 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.10 -0.05 -0.01 13 1 -0.01 0.03 0.00 0.02 -0.04 -0.02 0.06 -0.07 -0.01 14 8 0.01 -0.01 0.00 -0.01 0.03 0.01 -0.04 0.06 0.02 15 1 0.02 0.03 0.00 -0.02 0.00 0.01 -0.05 0.10 0.10 16 6 -0.02 0.00 0.05 0.02 -0.01 -0.03 0.01 -0.08 0.15 17 8 0.04 0.05 0.07 -0.02 -0.03 -0.04 0.08 0.15 0.17 18 8 -0.04 -0.03 -0.01 0.02 0.03 0.01 -0.13 -0.05 -0.05 19 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.06 20 1 0.00 -0.01 -0.06 0.00 0.01 0.04 -0.01 -0.03 -0.16 21 1 -0.06 -0.08 0.01 0.05 0.05 -0.01 -0.17 -0.20 0.03 22 1 0.03 0.02 -0.10 -0.02 -0.01 0.06 0.07 0.06 -0.25 23 6 0.08 0.04 -0.02 0.00 -0.01 0.01 -0.02 0.03 -0.13 24 6 -0.06 -0.01 -0.05 -0.01 -0.06 -0.01 0.00 -0.06 0.03 25 6 -0.03 -0.03 -0.05 -0.07 -0.01 0.00 -0.03 -0.03 0.05 26 6 -0.05 -0.05 -0.02 -0.05 0.07 0.00 0.05 0.09 0.02 27 6 0.04 0.00 0.03 -0.07 0.04 0.02 0.00 0.04 -0.02 28 1 0.08 -0.01 -0.03 -0.06 -0.01 -0.01 0.02 -0.03 -0.12 29 1 -0.01 -0.03 -0.06 -0.17 -0.02 -0.08 -0.12 -0.04 -0.02 30 1 -0.12 -0.04 -0.02 -0.05 0.09 0.00 0.09 0.10 0.02 31 1 0.01 0.00 0.10 -0.06 0.08 0.04 -0.09 -0.05 0.04 32 1 -0.05 -0.03 -0.05 0.04 -0.07 0.01 0.05 -0.06 0.07 33 8 -0.02 -0.03 -0.01 -0.01 -0.08 -0.07 -0.11 -0.06 -0.05 34 8 -0.08 0.13 -0.01 0.01 0.09 0.04 0.05 -0.06 0.01 35 8 0.05 0.01 0.03 -0.02 -0.01 0.05 -0.11 -0.01 0.02 36 1 0.04 -0.01 0.09 -0.05 -0.05 0.05 -0.06 0.07 -0.01 37 8 -0.04 -0.09 -0.02 0.08 -0.02 0.01 0.13 0.08 0.02 38 1 -0.02 -0.13 -0.01 -0.10 0.07 -0.07 0.06 0.10 -0.01 39 6 0.10 0.07 0.01 0.07 0.02 0.04 0.00 0.04 -0.08 40 8 -0.01 0.18 0.10 0.00 0.10 0.05 -0.01 -0.01 0.02 41 8 0.07 -0.10 -0.03 0.05 -0.08 -0.05 0.00 0.02 0.04 42 6 -0.04 -0.06 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.01 43 1 -0.23 -0.14 -0.04 -0.12 -0.07 -0.02 -0.01 0.01 0.01 44 1 0.19 -0.13 -0.10 0.10 -0.06 -0.05 -0.02 0.01 0.00 45 1 -0.07 -0.12 -0.05 -0.03 -0.05 -0.03 -0.01 0.01 0.01 46 6 -0.04 -0.01 -0.01 0.02 -0.01 0.03 0.07 0.01 0.02 47 6 0.02 -0.02 0.04 -0.04 0.02 0.00 -0.01 -0.01 -0.03 48 6 -0.01 -0.04 0.05 0.00 0.03 -0.02 0.01 0.01 -0.03 49 6 0.01 0.04 0.03 -0.01 -0.02 -0.05 0.01 -0.02 -0.01 50 6 -0.05 0.08 -0.02 0.04 0.04 -0.03 0.05 -0.03 0.03 51 1 -0.02 -0.02 0.02 0.00 0.02 0.10 0.08 0.00 -0.01 52 1 -0.05 -0.06 0.04 0.06 0.00 0.03 0.04 0.02 -0.03 53 1 0.07 0.02 0.00 -0.04 -0.06 -0.07 -0.02 0.00 0.01 54 1 0.03 0.11 -0.02 0.11 0.06 -0.04 0.02 -0.04 0.03 55 1 0.04 -0.03 0.09 -0.07 0.03 -0.03 -0.01 -0.01 -0.06 56 8 -0.03 -0.01 -0.01 0.04 0.04 0.07 0.03 -0.02 0.01 57 8 0.06 0.00 -0.05 -0.05 0.00 0.03 -0.04 0.00 0.02 58 1 -0.05 0.27 0.12 0.09 -0.25 -0.14 0.02 -0.13 -0.07 59 8 -0.06 -0.04 0.02 0.04 0.03 -0.05 0.01 0.02 -0.02 60 1 0.18 -0.04 -0.47 -0.31 0.08 0.64 -0.16 0.05 0.32 61 8 0.06 0.04 0.00 -0.03 -0.04 -0.03 0.00 -0.02 0.00 62 1 0.30 -0.13 0.06 0.13 -0.10 0.04 -0.16 0.08 -0.05 63 6 -0.02 -0.03 0.00 -0.01 -0.04 0.02 0.03 0.05 0.00 64 8 0.00 -0.01 0.03 -0.02 -0.01 0.06 0.01 0.01 -0.06 65 8 0.03 -0.01 -0.04 0.04 -0.02 -0.06 -0.05 0.01 0.06 66 6 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 67 1 0.01 0.01 -0.01 0.02 0.02 -0.04 -0.02 -0.01 0.03 68 1 0.01 -0.03 -0.02 0.02 -0.07 -0.05 -0.01 0.06 0.04 69 1 0.02 0.02 -0.01 0.02 0.06 -0.03 -0.02 -0.05 0.03 55 56 57 A A A Frequencies -- 481.4143 484.1180 495.6611 Red. masses -- 4.3755 3.2450 2.0294 Frc consts -- 0.5975 0.4481 0.2938 IR Inten -- 12.2133 13.4810 94.6801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.07 0.11 -0.01 -0.01 0.01 0.00 2 6 0.02 0.01 -0.01 0.03 -0.01 -0.04 0.02 0.02 0.00 3 6 0.00 0.01 -0.01 -0.04 0.07 -0.06 0.01 0.01 -0.01 4 6 0.00 -0.02 -0.01 0.02 -0.07 0.00 0.01 -0.02 -0.01 5 6 -0.02 -0.01 0.01 -0.04 -0.07 0.07 -0.01 0.01 -0.01 6 1 -0.02 0.01 0.01 -0.07 0.09 -0.05 -0.01 0.02 0.01 7 1 0.01 -0.02 -0.01 0.12 -0.06 0.02 0.03 -0.04 -0.02 8 1 -0.02 0.00 0.01 -0.03 -0.08 0.10 -0.01 0.04 -0.01 9 1 0.03 0.01 -0.02 0.09 -0.02 -0.15 0.01 0.02 -0.02 10 8 0.00 0.00 0.02 -0.01 -0.04 0.07 0.01 0.00 0.01 11 8 0.02 -0.01 -0.01 0.10 -0.01 0.06 0.00 0.00 -0.01 12 8 -0.02 0.01 0.00 -0.10 0.09 -0.02 -0.03 0.01 0.00 13 1 0.00 0.03 0.00 -0.06 0.15 -0.02 -0.02 0.03 0.01 14 8 0.01 -0.02 0.00 0.08 -0.09 -0.01 0.01 -0.04 -0.01 15 1 0.02 0.00 -0.01 0.11 0.00 -0.09 0.02 -0.03 -0.03 16 6 0.00 0.00 0.00 -0.03 0.07 -0.04 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.02 18 8 0.00 0.00 0.00 0.05 0.00 0.01 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 21 1 -0.01 0.00 0.00 0.01 0.06 -0.01 0.00 -0.03 0.00 22 1 0.00 0.00 0.00 -0.01 -0.02 0.07 0.00 0.01 -0.03 23 6 -0.03 0.00 -0.02 0.00 0.03 -0.10 0.00 -0.01 0.03 24 6 0.01 -0.07 0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.00 25 6 0.03 -0.07 0.07 -0.01 -0.02 0.02 0.00 -0.01 0.00 26 6 0.13 0.06 0.06 0.03 0.04 0.02 0.02 0.01 0.00 27 6 0.03 0.01 -0.01 0.01 0.00 0.02 0.03 0.00 0.00 28 1 -0.05 0.03 -0.02 0.02 -0.05 -0.10 -0.01 0.03 0.03 29 1 0.00 -0.07 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.00 30 1 0.21 0.09 0.06 0.03 0.03 0.02 0.05 0.04 0.01 31 1 0.01 -0.08 -0.06 -0.06 -0.09 0.06 0.04 0.01 -0.01 32 1 0.04 -0.06 0.06 0.02 -0.03 0.03 -0.02 -0.01 0.00 33 8 -0.04 -0.07 -0.06 -0.09 -0.04 -0.03 0.02 0.00 0.00 34 8 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.01 35 8 -0.14 0.00 0.00 -0.06 -0.01 0.01 -0.03 0.00 0.00 36 1 -0.05 0.15 -0.04 -0.01 0.06 0.02 0.03 0.08 0.06 37 8 0.11 0.13 0.01 0.04 0.06 -0.01 0.04 0.01 0.02 38 1 0.11 0.10 0.01 0.61 -0.32 0.24 -0.42 0.29 -0.19 39 6 -0.03 -0.02 -0.01 0.02 0.05 -0.06 -0.02 -0.03 0.02 40 8 0.00 -0.06 -0.03 -0.01 0.03 0.04 0.00 -0.04 -0.03 41 8 -0.02 0.04 0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 42 6 0.01 0.02 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 43 1 0.07 0.04 0.02 -0.06 -0.03 0.00 0.05 0.03 0.01 44 1 -0.07 0.05 0.02 0.03 -0.02 -0.02 -0.04 0.02 0.02 45 1 0.02 0.05 0.02 -0.03 -0.02 -0.01 0.01 0.02 0.01 46 6 -0.10 0.01 -0.03 0.03 0.00 0.01 -0.05 -0.01 -0.01 47 6 -0.02 0.03 0.03 0.00 -0.01 0.00 0.02 -0.02 0.05 48 6 0.00 -0.02 0.02 0.01 0.00 0.00 0.01 -0.04 0.06 49 6 0.01 0.01 -0.03 0.01 0.00 0.01 0.04 0.03 0.06 50 6 -0.04 0.05 -0.06 0.01 -0.01 0.02 -0.04 0.04 0.00 51 1 -0.15 0.07 0.10 0.04 -0.02 -0.02 -0.03 -0.03 0.00 52 1 0.00 -0.03 0.03 0.01 0.00 0.00 -0.01 -0.08 0.07 53 1 0.06 -0.01 -0.07 0.01 0.01 0.02 0.11 0.05 0.05 54 1 -0.07 0.04 -0.09 0.01 -0.01 0.03 -0.04 0.03 0.00 55 1 -0.05 0.01 0.09 0.01 -0.01 -0.02 0.04 -0.02 0.08 56 8 -0.03 0.10 -0.02 0.00 -0.03 0.01 -0.07 -0.04 -0.02 57 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.01 -0.06 58 1 -0.06 0.12 0.06 0.03 -0.03 -0.03 0.14 0.09 -0.02 59 8 -0.02 -0.03 0.05 -0.01 0.01 -0.03 -0.06 -0.02 -0.08 60 1 0.29 -0.10 -0.55 -0.15 0.06 0.26 -0.39 0.17 0.56 61 8 0.03 0.00 0.02 0.01 0.00 0.00 0.06 0.06 0.03 62 1 0.02 0.03 0.02 -0.04 0.03 -0.02 0.13 -0.02 0.03 63 6 -0.06 -0.12 0.02 0.02 0.04 0.00 -0.03 0.01 -0.02 64 8 -0.05 -0.02 0.18 0.01 0.01 -0.05 0.02 0.00 -0.02 65 8 0.13 -0.05 -0.15 -0.04 0.01 0.04 0.01 0.02 -0.01 66 6 0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 67 1 0.04 0.04 -0.09 -0.01 -0.01 0.02 0.00 -0.02 0.01 68 1 0.04 -0.19 -0.12 -0.01 0.05 0.03 0.00 0.01 0.01 69 1 0.05 0.15 -0.09 -0.01 -0.04 0.02 0.00 -0.03 0.01 58 59 60 A A A Frequencies -- 497.2274 512.2173 516.1897 Red. masses -- 1.6951 2.0330 5.4404 Frc consts -- 0.2469 0.3143 0.8541 IR Inten -- 114.9508 130.0968 2.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 2 6 -0.04 -0.02 0.01 -0.04 -0.03 0.01 0.03 0.01 0.00 3 6 0.00 -0.04 0.03 -0.01 -0.02 0.02 0.00 0.02 -0.02 4 6 -0.03 0.05 0.02 0.00 0.03 0.04 0.01 -0.03 -0.02 5 6 0.01 0.00 0.00 0.03 -0.02 0.02 -0.02 0.01 -0.01 6 1 0.03 -0.05 0.01 0.03 -0.02 -0.03 -0.02 0.02 0.01 7 1 -0.07 0.08 0.03 -0.02 0.06 0.04 0.03 -0.05 -0.03 8 1 0.02 -0.05 -0.01 0.03 -0.03 0.01 -0.02 0.02 -0.01 9 1 -0.05 -0.01 0.07 -0.06 -0.03 0.01 0.05 0.02 -0.02 10 8 -0.01 0.01 -0.02 -0.02 -0.02 -0.03 0.01 0.01 0.02 11 8 -0.03 0.02 -0.01 -0.04 -0.02 0.02 0.03 0.00 0.00 12 8 0.06 -0.05 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.00 13 1 0.06 -0.08 0.00 0.01 -0.05 -0.01 -0.01 0.04 0.00 14 8 -0.04 0.08 0.02 -0.02 0.05 0.01 0.02 -0.04 -0.01 15 1 -0.06 0.05 0.07 -0.02 0.03 0.01 0.02 -0.02 -0.02 16 6 0.03 -0.03 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 17 8 -0.02 -0.02 -0.03 -0.01 -0.03 -0.04 0.01 0.02 0.03 18 8 0.01 0.03 0.00 0.03 0.02 0.03 -0.02 -0.02 -0.02 19 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 20 1 -0.01 -0.01 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.02 21 1 -0.01 0.05 -0.01 0.06 0.04 -0.01 -0.04 -0.03 0.01 22 1 0.00 -0.01 0.04 -0.01 0.00 0.04 0.00 0.00 -0.03 23 6 0.00 0.00 0.01 -0.02 0.02 -0.06 0.02 -0.01 0.01 24 6 0.01 0.01 0.01 -0.02 0.02 0.01 0.00 0.01 0.01 25 6 0.02 0.00 0.01 0.07 -0.02 0.03 -0.06 0.06 -0.03 26 6 0.02 -0.02 0.00 0.06 -0.03 0.05 -0.10 0.02 -0.06 27 6 -0.01 0.00 -0.02 -0.01 -0.03 0.03 -0.03 0.02 -0.01 28 1 0.00 0.01 0.02 -0.02 -0.07 -0.09 0.03 0.01 0.02 29 1 0.05 0.00 0.02 0.11 -0.02 0.05 -0.12 0.05 -0.03 30 1 0.01 -0.06 0.00 0.10 0.01 0.06 -0.16 -0.02 -0.07 31 1 0.01 -0.01 -0.05 -0.03 -0.12 -0.03 -0.02 0.11 0.07 32 1 0.00 0.01 0.01 -0.04 0.02 -0.01 -0.01 0.03 0.01 33 8 0.01 0.00 0.00 -0.06 0.02 0.00 0.05 0.02 0.02 34 8 0.00 -0.01 -0.01 -0.02 -0.03 0.02 0.03 -0.07 0.01 35 8 -0.02 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 36 1 0.03 0.06 0.04 0.01 0.01 -0.20 0.02 -0.04 0.06 37 8 -0.03 0.02 -0.03 -0.02 0.03 0.00 -0.02 -0.06 0.00 38 1 0.70 -0.42 0.30 -0.28 0.17 -0.12 0.15 -0.14 0.07 39 6 0.00 -0.01 0.01 0.04 0.06 -0.05 -0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.06 0.05 0.00 -0.02 -0.01 41 8 0.00 0.00 -0.01 0.02 -0.05 0.01 -0.01 0.02 0.01 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 43 1 0.01 0.00 0.00 -0.07 -0.04 -0.01 0.02 0.01 0.00 44 1 0.00 0.00 0.00 0.08 -0.04 -0.03 -0.03 0.01 0.01 45 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.01 0.00 46 6 -0.04 0.00 -0.01 -0.01 0.00 -0.02 0.09 0.15 0.02 47 6 0.01 0.00 0.03 0.02 -0.01 -0.01 0.02 -0.02 -0.11 48 6 0.00 -0.02 0.03 0.01 -0.03 -0.01 -0.03 -0.12 -0.09 49 6 0.02 0.01 0.03 0.02 0.02 0.00 0.00 0.04 0.09 50 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.05 0.10 51 1 -0.03 0.00 0.01 -0.04 0.02 -0.03 -0.02 0.23 0.03 52 1 -0.01 -0.04 0.03 0.00 -0.02 -0.02 -0.16 -0.08 -0.19 53 1 0.05 0.02 0.03 0.05 0.09 0.04 -0.02 0.11 0.14 54 1 -0.04 0.01 0.00 -0.05 -0.04 0.00 -0.12 -0.01 0.07 55 1 0.01 -0.01 0.04 0.02 -0.01 0.02 0.02 -0.04 0.02 56 8 -0.04 -0.01 -0.02 0.00 0.02 -0.04 0.06 0.19 -0.16 57 8 0.04 -0.01 -0.03 0.01 0.00 0.01 -0.08 0.02 0.12 58 1 0.06 0.05 -0.01 0.02 -0.04 -0.01 -0.02 -0.39 -0.10 59 8 -0.03 -0.01 -0.04 -0.03 -0.03 0.00 -0.12 -0.16 0.03 60 1 -0.17 0.07 0.24 -0.07 0.02 0.07 -0.26 -0.05 0.31 61 8 0.02 0.03 0.02 0.08 0.01 0.00 0.14 0.05 0.00 62 1 0.11 -0.03 0.04 -0.64 0.37 -0.27 0.01 0.01 -0.10 63 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.12 -0.04 0.07 64 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.02 0.08 65 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 -0.05 -0.10 66 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 67 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.03 69 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.05 -0.02 61 62 63 A A A Frequencies -- 533.3535 551.0648 553.7711 Red. masses -- 2.0451 5.5975 4.6277 Frc consts -- 0.3428 1.0015 0.8361 IR Inten -- 27.5157 27.3099 20.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.07 0.05 0.02 -0.03 0.02 0.00 2 6 0.01 0.04 0.00 0.05 -0.11 -0.05 0.04 -0.05 -0.01 3 6 0.02 0.02 0.00 -0.07 -0.07 -0.03 -0.03 -0.01 -0.02 4 6 0.03 -0.03 -0.03 -0.11 0.06 0.05 -0.04 0.01 0.01 5 6 0.00 0.04 -0.03 -0.09 -0.13 0.12 -0.03 -0.05 0.04 6 1 0.01 0.01 0.03 -0.09 -0.05 -0.06 -0.04 0.00 -0.03 7 1 0.03 -0.07 -0.05 -0.06 0.18 0.10 -0.01 0.05 0.02 8 1 -0.01 0.08 -0.04 -0.05 -0.31 0.13 -0.01 -0.12 0.05 9 1 0.02 0.04 0.01 0.05 -0.11 -0.07 0.06 -0.05 -0.03 10 8 0.03 0.03 0.03 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 11 8 -0.01 0.02 -0.02 0.16 0.07 0.03 0.07 -0.01 0.01 12 8 -0.03 0.01 0.01 0.08 -0.04 -0.01 0.01 0.00 -0.01 13 1 -0.01 0.04 0.01 0.01 -0.05 0.00 0.00 0.00 -0.01 14 8 0.01 -0.06 -0.02 -0.01 0.15 0.05 0.00 0.04 0.02 15 1 0.01 -0.06 -0.02 -0.01 0.23 0.07 0.01 0.08 0.01 16 6 0.00 -0.01 0.03 -0.01 0.04 -0.06 -0.01 0.02 -0.02 17 8 0.01 0.03 0.04 -0.02 -0.06 -0.08 0.00 -0.02 -0.02 18 8 -0.03 -0.02 -0.03 0.07 0.04 0.06 0.02 0.01 0.02 19 6 -0.02 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 20 1 -0.02 -0.02 -0.02 0.02 0.03 0.05 0.01 0.01 0.02 21 1 -0.06 -0.04 0.02 0.10 0.09 -0.04 0.03 0.02 -0.01 22 1 0.01 0.00 -0.04 -0.02 -0.01 0.08 -0.01 0.00 0.02 23 6 -0.02 -0.01 0.09 0.08 0.01 0.07 0.07 -0.02 -0.07 24 6 -0.05 -0.01 0.01 -0.08 -0.04 -0.02 0.03 -0.02 0.04 25 6 -0.02 -0.01 -0.01 -0.07 -0.06 -0.03 -0.08 0.08 -0.04 26 6 -0.02 0.01 -0.03 0.00 0.01 -0.09 -0.16 0.06 -0.07 27 6 -0.01 0.02 -0.01 0.13 0.04 -0.05 -0.04 0.05 -0.01 28 1 -0.05 0.11 0.10 0.12 0.19 0.13 0.12 -0.11 -0.07 29 1 -0.06 -0.02 -0.01 -0.10 -0.06 -0.06 -0.21 0.07 -0.07 30 1 -0.04 -0.02 -0.03 -0.01 -0.01 -0.10 -0.22 0.01 -0.09 31 1 0.01 0.05 0.00 0.14 0.12 0.03 -0.05 0.19 0.15 32 1 -0.06 0.00 0.01 -0.07 -0.03 0.00 0.02 -0.01 0.03 33 8 0.03 -0.02 -0.02 0.05 -0.04 -0.01 0.06 0.01 0.03 34 8 -0.05 0.06 0.08 -0.09 0.13 -0.01 0.07 -0.08 0.18 35 8 0.01 -0.01 0.02 -0.04 0.00 0.05 0.05 -0.02 0.00 36 1 -0.04 -0.07 -0.14 -0.05 0.00 -0.02 0.02 -0.10 0.06 37 8 0.00 -0.01 -0.01 0.06 -0.02 0.02 -0.01 -0.08 0.01 38 1 0.31 -0.19 0.13 -0.19 0.19 -0.10 -0.08 -0.03 -0.02 39 6 -0.01 -0.05 0.09 -0.06 -0.07 0.08 -0.01 0.02 -0.10 40 8 0.01 0.00 -0.03 0.00 -0.08 -0.07 -0.03 -0.04 0.00 41 8 -0.01 -0.02 -0.05 -0.04 0.06 -0.01 0.01 0.08 0.07 42 6 0.03 0.01 0.00 0.01 0.02 0.00 -0.07 -0.01 0.01 43 1 0.05 0.02 0.00 0.11 0.06 0.01 -0.04 0.00 0.01 44 1 0.00 0.02 0.00 -0.10 0.05 0.03 -0.08 0.00 0.01 45 1 0.04 0.02 0.00 0.03 0.05 0.02 -0.06 0.00 0.01 46 6 -0.01 -0.03 -0.02 0.04 -0.03 -0.01 -0.03 0.04 0.01 47 6 0.00 -0.01 0.01 0.03 -0.02 -0.03 -0.06 0.01 0.05 48 6 0.02 0.00 0.00 -0.04 0.00 -0.03 0.13 0.00 0.03 49 6 0.02 0.01 -0.06 -0.05 0.03 -0.04 0.15 -0.03 -0.04 50 6 0.01 0.01 -0.03 -0.02 0.05 -0.02 0.08 -0.04 -0.01 51 1 0.00 -0.03 -0.01 0.03 -0.03 -0.03 0.00 0.02 0.10 52 1 0.06 0.00 0.02 -0.08 0.00 -0.05 0.28 0.00 0.11 53 1 0.05 0.06 -0.03 -0.05 0.02 -0.05 0.19 0.01 -0.01 54 1 0.05 0.02 -0.03 0.09 0.11 0.02 -0.03 -0.11 -0.10 55 1 0.01 -0.01 0.00 0.06 -0.01 -0.04 -0.11 0.00 0.08 56 8 0.01 -0.02 0.02 0.09 -0.02 0.03 -0.12 0.01 -0.01 57 8 0.01 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 -0.10 58 1 0.01 0.03 0.01 -0.01 -0.11 0.00 0.03 0.21 -0.02 59 8 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 0.07 -0.02 60 1 0.00 0.02 -0.02 -0.02 -0.06 0.03 0.04 0.15 -0.09 61 8 0.06 -0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.02 0.01 62 1 -0.66 0.38 -0.26 -0.17 0.08 -0.11 -0.32 0.27 -0.05 63 6 -0.02 0.00 -0.01 0.02 0.01 -0.01 -0.06 -0.02 0.00 64 8 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.05 65 8 0.00 0.00 0.03 -0.03 -0.02 0.05 0.05 0.02 -0.06 66 6 0.00 0.01 0.00 0.00 0.04 0.01 0.01 -0.04 -0.01 67 1 0.00 0.02 -0.01 -0.01 0.03 0.00 0.01 -0.03 -0.02 68 1 0.01 0.02 0.01 0.00 0.05 0.02 0.01 -0.08 -0.03 69 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 0.01 -0.02 64 65 66 A A A Frequencies -- 587.5534 590.2872 595.7986 Red. masses -- 5.9275 6.2866 4.4965 Frc consts -- 1.2056 1.2906 0.9404 IR Inten -- 40.5250 5.9129 58.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.11 0.07 0.13 -0.11 -0.03 -0.03 0.03 2 6 0.02 -0.02 0.01 -0.03 0.00 0.03 0.03 -0.01 -0.01 3 6 -0.10 0.01 0.09 -0.08 0.02 0.12 0.02 -0.01 -0.04 4 6 -0.12 -0.01 0.13 -0.08 -0.02 0.14 0.01 0.01 -0.05 5 6 0.08 -0.11 0.01 0.12 -0.05 -0.02 -0.05 0.00 0.02 6 1 -0.14 0.03 0.11 -0.10 0.03 0.12 0.02 -0.01 -0.04 7 1 -0.21 0.09 0.15 -0.21 0.05 0.14 0.06 0.00 -0.05 8 1 0.08 -0.31 -0.12 0.10 -0.18 -0.17 -0.03 0.01 0.07 9 1 -0.02 -0.05 -0.04 -0.06 -0.02 0.00 0.04 -0.01 -0.01 10 8 0.12 -0.07 -0.08 0.12 -0.06 -0.07 -0.04 0.01 0.02 11 8 0.02 -0.01 -0.03 -0.07 -0.06 -0.05 0.05 0.04 0.03 12 8 0.01 0.03 -0.04 0.00 0.04 -0.04 0.00 -0.01 0.01 13 1 0.05 -0.11 -0.05 0.05 -0.12 -0.05 -0.02 0.04 0.01 14 8 0.03 0.05 0.01 0.03 0.01 -0.01 -0.01 0.01 0.01 15 1 0.06 0.19 -0.02 0.05 0.11 -0.04 -0.01 -0.01 0.02 16 6 -0.07 0.13 0.02 -0.05 0.11 0.03 0.01 -0.03 -0.01 17 8 0.02 0.02 0.10 0.01 0.03 0.11 0.00 -0.01 -0.03 18 8 -0.01 -0.08 -0.10 -0.02 -0.08 -0.11 0.01 0.02 0.04 19 6 -0.05 -0.05 0.08 -0.05 -0.05 0.07 0.02 0.02 -0.02 20 1 -0.05 -0.05 0.05 -0.05 -0.06 0.05 0.02 0.02 -0.02 21 1 -0.07 -0.09 0.09 -0.08 -0.10 0.09 0.03 0.03 -0.03 22 1 -0.03 -0.03 0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 23 6 -0.08 0.05 0.06 0.05 -0.03 -0.04 -0.09 0.07 0.05 24 6 -0.03 0.03 -0.01 0.02 -0.01 0.02 -0.05 0.03 -0.01 25 6 0.01 -0.02 0.01 0.00 0.02 0.00 0.02 0.00 0.00 26 6 0.04 -0.03 -0.05 -0.01 0.00 -0.02 0.03 -0.03 0.00 27 6 -0.01 0.00 -0.08 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 28 1 -0.09 0.23 0.10 0.08 -0.13 -0.05 -0.12 0.20 0.07 29 1 0.05 -0.02 0.05 0.00 0.02 0.00 0.08 0.00 0.03 30 1 0.07 -0.09 -0.07 0.00 -0.02 -0.03 0.03 -0.04 0.00 31 1 -0.03 -0.06 -0.10 0.02 0.05 -0.03 -0.05 -0.10 -0.03 32 1 -0.01 0.04 0.01 -0.01 0.00 0.01 -0.08 0.04 -0.03 33 8 -0.05 0.02 -0.02 0.05 0.01 0.02 -0.07 0.03 -0.01 34 8 0.00 -0.03 -0.05 0.00 -0.01 0.08 -0.03 -0.07 0.06 35 8 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.02 36 1 0.05 0.10 0.07 0.00 0.01 0.04 0.14 0.20 0.26 37 8 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.00 38 1 -0.04 0.11 -0.01 0.07 0.01 0.04 -0.10 0.04 -0.04 39 6 -0.02 -0.02 0.14 0.02 0.01 -0.08 -0.03 0.01 0.11 40 8 0.05 0.04 0.00 -0.03 -0.02 0.00 0.05 0.04 0.01 41 8 -0.06 -0.09 -0.09 0.04 0.05 0.05 -0.08 -0.10 -0.08 42 6 0.11 0.01 -0.01 -0.07 -0.01 0.00 0.13 0.01 -0.01 43 1 0.10 0.01 -0.01 -0.07 -0.01 0.00 0.11 0.01 -0.01 44 1 0.10 0.01 -0.01 -0.06 -0.01 0.00 0.12 0.02 0.00 45 1 0.10 0.01 -0.01 -0.06 -0.01 0.00 0.12 0.01 -0.01 46 6 0.04 0.08 0.08 -0.06 -0.11 -0.11 -0.03 -0.03 -0.04 47 6 -0.04 0.03 0.01 0.03 -0.06 -0.03 -0.02 -0.06 -0.06 48 6 0.06 0.01 0.03 -0.01 -0.03 -0.06 0.15 -0.05 -0.06 49 6 0.05 -0.09 0.09 0.01 0.11 -0.11 0.17 0.01 -0.03 50 6 0.02 -0.01 0.08 -0.01 -0.03 -0.10 0.04 -0.10 -0.02 51 1 0.07 0.06 0.05 -0.12 -0.06 -0.06 -0.10 0.02 -0.05 52 1 0.10 0.03 0.05 -0.03 -0.03 -0.07 0.24 0.01 -0.05 53 1 0.03 -0.05 0.12 0.04 0.07 -0.15 0.21 0.04 -0.02 54 1 0.01 -0.04 -0.03 -0.02 -0.01 0.02 -0.01 -0.13 -0.04 55 1 -0.09 0.03 0.02 0.07 -0.06 -0.03 -0.06 -0.08 -0.03 56 8 -0.10 0.02 -0.05 0.14 -0.01 0.07 0.08 0.04 0.04 57 8 -0.01 -0.01 -0.06 -0.04 0.01 0.05 -0.16 0.01 -0.02 58 1 -0.01 0.10 -0.01 -0.02 -0.14 -0.03 -0.07 -0.06 -0.08 59 8 0.04 0.06 -0.01 -0.06 -0.06 0.01 -0.05 0.00 0.00 60 1 0.05 0.05 -0.03 -0.07 -0.01 0.01 -0.02 0.15 -0.06 61 8 -0.05 -0.06 -0.05 0.04 0.12 0.09 -0.03 0.13 0.09 62 1 -0.11 -0.08 -0.09 0.33 0.06 0.24 0.39 0.01 0.29 63 6 0.08 0.04 0.08 -0.12 -0.06 -0.11 -0.05 -0.02 -0.04 64 8 -0.01 -0.04 0.01 0.02 0.05 -0.01 0.01 0.01 0.00 65 8 -0.01 0.05 -0.08 0.01 -0.06 0.10 0.01 -0.02 0.03 66 6 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.03 0.00 67 1 0.00 -0.08 0.01 0.00 0.11 -0.01 0.00 0.03 0.00 68 1 -0.01 -0.06 0.01 0.01 0.07 -0.02 0.00 0.02 -0.01 69 1 0.00 -0.08 0.00 0.01 0.10 -0.01 0.00 0.03 0.00 67 68 69 A A A Frequencies -- 623.5212 642.0033 647.9942 Red. masses -- 5.1995 6.9488 7.1376 Frc consts -- 1.1910 1.6875 1.7658 IR Inten -- 44.6060 11.9656 15.4545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.10 -0.02 -0.18 0.00 0.00 -0.01 2 6 0.09 -0.03 0.00 0.04 0.04 0.12 0.01 0.00 0.00 3 6 0.00 -0.01 -0.04 0.07 0.08 0.15 0.00 0.00 0.00 4 6 -0.03 0.01 -0.06 0.00 0.02 -0.06 0.00 0.00 -0.01 5 6 -0.05 -0.07 0.02 0.09 -0.13 -0.10 0.00 -0.01 0.00 6 1 -0.03 0.00 0.00 0.06 0.03 0.26 0.00 0.00 0.00 7 1 0.03 0.02 -0.06 -0.13 -0.01 -0.09 0.00 0.00 -0.01 8 1 -0.01 -0.19 0.06 0.16 -0.23 0.03 0.00 -0.02 0.00 9 1 0.10 -0.03 -0.01 0.00 0.02 0.10 0.00 0.00 0.00 10 8 0.00 -0.01 0.02 0.02 -0.05 0.03 0.00 0.00 0.00 11 8 0.08 0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.03 0.03 -0.04 0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.11 -0.15 -0.06 0.01 0.00 0.00 14 8 0.00 0.04 0.03 0.01 0.05 0.03 0.00 0.00 0.00 15 1 0.01 0.08 0.03 0.02 0.08 0.02 0.00 0.01 0.00 16 6 -0.02 0.02 0.00 -0.29 -0.06 -0.01 -0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.12 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.01 -0.16 -0.09 0.31 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.16 0.15 -0.22 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.15 0.13 -0.24 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.05 0.05 -0.16 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.15 0.15 -0.24 0.00 0.00 0.00 23 6 -0.10 0.06 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 24 6 0.15 -0.01 0.04 -0.01 0.01 0.01 0.02 0.00 -0.01 25 6 0.02 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.08 0.03 0.03 0.01 -0.01 -0.03 0.00 0.00 0.01 27 6 -0.12 0.06 -0.05 -0.01 0.00 -0.03 0.00 0.00 0.00 28 1 -0.11 0.16 0.02 0.02 0.00 0.01 0.00 0.00 0.00 29 1 -0.04 0.08 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 30 1 -0.04 -0.05 0.01 0.02 -0.04 -0.04 0.00 0.00 0.01 31 1 -0.19 0.01 0.02 0.00 0.01 -0.04 0.00 0.01 0.00 32 1 0.20 -0.02 0.06 -0.01 0.01 0.01 0.02 -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 0.18 -0.10 0.06 -0.01 0.01 -0.01 0.00 0.03 0.00 35 8 0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 36 1 -0.18 -0.30 -0.30 0.02 0.04 0.03 -0.01 -0.01 0.00 37 8 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.11 -0.08 -0.04 0.18 -0.06 0.08 0.00 -0.01 0.00 39 6 -0.05 0.04 0.08 0.01 -0.02 0.01 0.01 -0.01 0.01 40 8 0.05 0.05 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 41 8 -0.09 -0.09 -0.06 0.03 0.01 0.00 0.01 0.01 0.00 42 6 0.13 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 43 1 0.10 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 44 1 0.12 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 45 1 0.11 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 46 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.13 -0.06 0.12 47 6 0.02 0.04 0.05 0.00 0.00 0.00 0.07 0.03 -0.13 48 6 -0.16 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.17 49 6 -0.15 0.08 -0.07 0.00 0.00 0.00 -0.01 0.02 -0.01 50 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.06 -0.01 0.05 51 1 0.01 -0.03 0.07 0.00 0.00 -0.01 -0.14 -0.04 0.25 52 1 -0.24 -0.04 0.01 0.01 0.00 0.00 -0.06 0.03 -0.24 53 1 -0.20 0.02 -0.10 0.01 0.00 0.00 -0.12 0.04 0.03 54 1 -0.12 -0.02 0.06 0.01 0.01 0.00 0.11 0.02 0.07 55 1 0.09 0.05 0.05 0.00 0.00 0.00 0.10 0.03 -0.11 56 8 -0.03 -0.04 0.00 0.00 0.00 0.00 0.08 -0.03 0.01 57 8 0.14 0.00 0.04 -0.01 0.00 0.00 0.03 0.01 0.07 58 1 0.08 0.00 0.07 0.00 0.00 0.00 -0.09 -0.21 0.00 59 8 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.07 0.04 60 1 -0.03 -0.16 0.07 0.00 0.01 0.00 0.02 -0.12 -0.05 61 8 0.03 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.00 62 1 0.06 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.02 0.00 63 6 -0.10 -0.05 -0.06 0.01 0.00 0.00 -0.34 0.16 0.02 64 8 0.01 0.02 0.02 0.00 0.00 0.00 0.10 -0.09 0.00 65 8 0.03 -0.03 0.03 0.00 -0.01 0.00 0.05 0.35 -0.07 66 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 -0.30 0.02 67 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.01 -0.30 0.05 68 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.14 0.08 69 1 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 -0.32 0.04 70 71 72 A A A Frequencies -- 666.0267 681.9475 692.7733 Red. masses -- 6.4541 5.3975 4.4985 Frc consts -- 1.6868 1.4789 1.2720 IR Inten -- 14.1142 19.6901 1.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 0.03 -0.07 0.10 0.00 0.00 0.00 2 6 0.06 0.01 -0.02 0.00 -0.06 -0.01 0.00 0.00 0.00 3 6 0.04 -0.05 -0.12 -0.07 0.03 0.09 0.00 0.00 0.00 4 6 -0.01 0.03 -0.19 -0.01 -0.03 0.25 0.00 0.00 0.00 5 6 -0.08 -0.13 0.00 0.03 0.17 0.05 0.00 0.00 0.00 6 1 0.00 -0.05 -0.05 -0.05 0.07 0.02 0.00 0.00 0.00 7 1 0.10 0.01 -0.19 -0.06 0.02 0.27 0.00 0.00 0.00 8 1 0.02 -0.40 0.12 -0.10 0.52 -0.12 0.00 0.01 0.00 9 1 0.05 0.02 0.01 0.05 -0.07 -0.07 0.00 0.00 0.00 10 8 0.03 0.00 0.09 -0.04 0.01 -0.14 0.00 0.00 0.00 11 8 0.02 0.06 -0.02 0.11 0.03 0.05 0.00 -0.01 -0.01 12 8 0.03 -0.06 0.03 -0.04 0.07 -0.04 0.00 0.00 0.00 13 1 -0.04 0.11 0.05 0.03 -0.09 -0.06 0.01 0.00 0.00 14 8 -0.01 0.08 0.05 0.01 -0.09 -0.06 0.00 0.00 0.00 15 1 -0.01 0.12 0.06 0.01 -0.12 -0.07 0.00 0.00 0.00 16 6 0.02 0.05 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 17 8 0.01 0.03 0.06 -0.02 -0.05 -0.09 0.00 0.00 0.00 18 8 0.02 0.00 -0.04 -0.02 0.00 0.05 0.00 0.00 0.00 19 6 -0.04 -0.03 0.04 0.05 0.04 -0.05 0.00 0.00 0.00 20 1 -0.04 -0.04 0.02 0.04 0.05 0.00 0.00 0.00 0.00 21 1 -0.06 -0.06 0.05 0.10 0.09 -0.07 0.00 0.00 0.00 22 1 -0.02 -0.02 0.00 0.01 0.01 0.03 0.00 0.00 0.00 23 6 -0.10 -0.13 0.03 -0.07 -0.04 -0.01 0.02 0.01 0.00 24 6 0.01 0.09 0.04 0.02 0.06 0.06 0.06 0.00 -0.04 25 6 0.05 0.11 0.08 0.00 0.07 0.04 -0.01 -0.02 -0.01 26 6 0.02 0.00 0.05 0.00 -0.02 -0.14 -0.03 0.02 0.01 27 6 -0.12 -0.05 -0.03 -0.05 -0.04 -0.12 0.00 0.03 0.01 28 1 -0.19 -0.02 0.02 -0.07 0.13 0.03 0.03 -0.01 0.00 29 1 0.09 0.12 0.17 0.02 0.07 0.10 -0.06 -0.03 -0.02 30 1 0.08 -0.01 0.04 0.04 -0.12 -0.17 -0.03 0.01 0.00 31 1 -0.13 -0.08 -0.05 -0.12 -0.07 -0.02 0.01 0.06 0.03 32 1 0.01 0.06 0.02 0.05 0.07 0.09 0.13 -0.04 -0.02 33 8 -0.05 0.00 -0.05 -0.05 0.02 -0.02 0.00 -0.02 0.01 34 8 -0.02 0.00 -0.03 0.06 -0.04 0.01 0.05 0.07 -0.04 35 8 0.02 -0.01 -0.05 -0.02 -0.01 -0.02 0.00 -0.02 0.03 36 1 0.03 0.00 0.01 0.01 0.02 0.04 0.16 0.22 0.22 37 8 -0.01 0.03 0.01 0.01 0.03 0.02 0.00 -0.02 0.00 38 1 -0.10 0.03 -0.03 0.00 0.19 0.01 0.00 -0.03 0.00 39 6 0.16 -0.21 0.16 0.07 -0.13 0.16 -0.02 0.02 -0.02 40 8 -0.06 0.03 -0.04 -0.02 0.03 -0.03 0.00 -0.01 0.00 41 8 0.25 0.08 -0.03 0.12 0.03 -0.04 -0.03 0.00 0.01 42 6 -0.22 -0.01 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 43 1 -0.23 -0.03 0.00 -0.10 -0.01 0.00 0.02 0.01 0.00 44 1 -0.13 -0.04 -0.02 -0.04 -0.02 -0.02 0.01 0.01 0.00 45 1 -0.20 -0.02 -0.02 -0.08 -0.01 -0.01 0.02 0.00 0.00 46 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.02 47 6 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.04 -0.07 48 6 0.02 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 0.06 49 6 0.02 -0.02 0.05 -0.02 0.01 0.00 0.01 -0.09 0.28 50 6 -0.01 -0.04 0.02 0.02 -0.01 0.00 0.07 -0.01 0.11 51 1 -0.06 0.01 -0.04 0.00 0.00 0.04 -0.15 0.04 0.20 52 1 0.01 0.01 0.00 -0.04 -0.01 0.00 -0.17 0.02 -0.02 53 1 0.03 0.01 0.07 -0.04 0.01 0.00 0.01 0.01 0.37 54 1 0.01 -0.03 0.00 -0.01 -0.03 0.02 0.19 0.02 0.03 55 1 -0.02 -0.01 -0.02 0.00 0.02 0.01 -0.07 0.04 -0.11 56 8 0.01 0.02 -0.01 -0.01 0.00 0.00 0.02 0.06 -0.06 57 8 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.06 -0.01 -0.01 58 1 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.11 -0.06 -0.02 59 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 60 1 0.01 0.03 -0.01 0.00 -0.04 0.01 0.04 -0.02 -0.04 61 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 62 1 -0.03 -0.02 -0.03 0.01 -0.01 0.00 -0.31 -0.13 -0.28 63 6 0.00 -0.01 -0.02 -0.04 -0.02 -0.03 -0.22 -0.11 -0.17 64 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.07 0.04 -0.07 65 8 0.00 -0.02 0.01 0.02 -0.01 0.01 0.08 -0.08 0.06 66 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.13 0.00 67 1 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 0.11 0.02 68 1 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.16 0.02 69 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.07 0.02 73 74 75 A A A Frequencies -- 727.2241 749.9965 763.9943 Red. masses -- 2.4479 1.5337 5.3811 Frc consts -- 0.7627 0.5083 1.8506 IR Inten -- 9.9619 133.2511 17.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.01 -0.01 0.01 0.11 -0.26 0.13 2 6 0.06 -0.01 -0.02 0.03 0.00 -0.01 0.03 0.09 -0.01 3 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.03 -0.05 4 6 -0.02 -0.01 0.06 -0.01 0.00 0.02 -0.02 -0.01 -0.06 5 6 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.06 0.01 6 1 -0.03 0.01 0.04 -0.01 0.00 0.02 -0.05 -0.04 0.03 7 1 -0.03 0.02 0.07 -0.01 0.01 0.02 0.04 0.04 -0.04 8 1 -0.04 0.10 -0.05 -0.02 0.04 -0.02 -0.24 0.63 -0.28 9 1 0.08 -0.01 -0.03 0.04 0.00 -0.01 0.06 0.10 -0.01 10 8 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 0.05 -0.02 11 8 0.01 -0.03 -0.08 0.00 -0.02 -0.04 0.00 0.01 -0.01 12 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 -0.03 0.02 13 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.08 0.03 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 15 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.09 0.01 16 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.26 0.38 -0.10 17 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.05 -0.07 0.00 18 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.09 -0.09 0.02 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 20 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.06 21 1 0.03 0.02 -0.02 0.01 0.01 -0.01 0.04 0.04 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.05 0.09 23 6 0.05 0.07 -0.01 0.02 0.05 -0.01 -0.03 -0.05 0.01 24 6 0.03 -0.02 -0.05 0.00 0.00 -0.03 0.01 -0.01 0.02 25 6 0.03 0.02 0.05 0.03 0.02 0.01 -0.01 0.01 0.00 26 6 -0.02 0.03 0.20 -0.02 0.02 0.11 0.00 0.00 -0.02 27 6 0.01 0.11 0.01 0.00 0.07 0.02 -0.02 -0.04 0.00 28 1 0.05 0.15 0.01 0.02 0.08 0.00 -0.03 -0.10 0.00 29 1 0.01 0.03 0.03 0.02 0.02 0.01 -0.02 0.01 0.00 30 1 0.04 0.01 0.20 -0.01 0.01 0.11 -0.01 0.01 -0.02 31 1 0.04 0.13 -0.01 0.01 0.08 0.01 -0.02 -0.04 -0.01 32 1 0.01 -0.04 -0.08 0.00 -0.03 -0.06 0.01 -0.01 0.03 33 8 -0.04 -0.03 -0.03 -0.02 -0.01 -0.01 0.03 -0.01 0.00 34 8 -0.03 0.03 -0.03 0.01 0.00 0.01 0.00 0.01 0.00 35 8 0.03 0.02 0.00 0.01 -0.02 -0.03 0.00 0.00 -0.01 36 1 -0.32 -0.48 -0.55 0.41 0.52 0.64 -0.01 -0.01 -0.01 37 8 -0.03 -0.05 -0.02 -0.03 -0.04 -0.01 0.01 0.02 0.00 38 1 -0.08 -0.26 -0.04 -0.07 -0.15 -0.03 0.05 0.00 0.02 39 6 0.01 -0.03 0.04 0.01 -0.02 0.02 -0.01 0.02 -0.03 40 8 -0.01 -0.04 -0.03 0.00 -0.03 -0.02 0.00 0.02 0.02 41 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 42 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 43 1 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 44 1 -0.08 0.02 0.01 -0.05 0.01 0.01 0.04 -0.01 0.00 45 1 -0.02 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 46 6 -0.03 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 47 6 0.01 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 48 6 0.05 -0.01 0.02 -0.04 0.01 0.00 0.00 0.00 0.02 49 6 0.03 -0.02 0.05 -0.02 0.01 -0.03 0.00 -0.01 0.02 50 6 -0.02 -0.02 0.01 -0.02 0.00 -0.02 -0.02 0.01 -0.01 51 1 -0.06 0.00 -0.07 0.01 -0.02 -0.05 -0.01 0.00 -0.03 52 1 0.05 0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.01 53 1 0.03 0.01 0.07 0.02 0.00 -0.06 0.03 -0.01 0.01 54 1 0.01 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.01 -0.02 55 1 -0.01 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.02 56 8 0.02 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 57 8 -0.04 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 58 1 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 60 1 0.00 0.07 -0.01 0.00 -0.04 0.01 0.00 0.02 0.00 61 8 -0.01 0.04 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 62 1 0.08 -0.03 0.03 -0.13 0.05 -0.05 -0.02 -0.01 -0.02 63 6 0.03 0.01 0.01 0.02 0.01 0.02 0.00 0.01 0.00 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 65 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 66 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 67 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 69 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 765.9014 777.7046 791.7858 Red. masses -- 5.7191 6.1065 6.6565 Frc consts -- 1.9766 2.1761 2.4587 IR Inten -- 4.0229 22.5380 25.2322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.09 0.16 0.04 0.02 0.01 -0.01 2 6 0.03 -0.04 0.01 0.00 0.19 -0.19 -0.08 0.07 -0.04 3 6 0.00 0.01 0.01 -0.13 -0.12 -0.21 -0.03 -0.03 -0.06 4 6 0.00 0.00 0.02 -0.06 -0.02 0.15 0.01 0.00 0.00 5 6 -0.02 0.02 0.01 -0.01 0.03 0.10 0.03 -0.01 -0.01 6 1 0.00 0.02 0.00 -0.13 -0.14 -0.19 -0.01 -0.04 -0.08 7 1 0.01 0.00 0.02 0.10 0.11 0.21 0.02 0.01 0.00 8 1 0.02 -0.08 0.05 -0.10 0.08 -0.13 0.01 0.04 -0.04 9 1 0.02 -0.04 0.01 0.12 0.22 -0.25 -0.05 0.09 -0.04 10 8 0.00 -0.01 -0.02 0.23 0.05 0.06 0.04 0.02 0.05 11 8 0.04 0.03 0.00 -0.01 -0.01 -0.05 -0.04 -0.05 0.04 12 8 -0.01 0.02 -0.01 0.07 -0.11 0.08 0.03 -0.04 0.03 13 1 0.01 -0.02 -0.02 -0.18 0.31 0.13 -0.05 0.09 0.04 14 8 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.02 0.00 15 1 0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.01 0.00 0.00 16 6 0.04 -0.06 0.02 -0.06 -0.12 0.05 -0.02 0.00 0.00 17 8 -0.01 0.01 -0.01 -0.03 -0.05 -0.07 0.00 0.00 0.00 18 8 -0.02 0.01 0.00 -0.13 -0.06 0.06 -0.02 -0.01 0.01 19 6 0.01 0.01 -0.01 0.08 0.07 -0.11 0.01 0.01 -0.01 20 1 0.00 0.01 -0.01 0.07 0.07 -0.07 0.00 0.00 -0.01 21 1 0.00 0.00 -0.01 0.08 0.09 -0.11 0.00 0.00 -0.01 22 1 0.00 0.01 -0.01 0.04 0.05 -0.05 0.01 0.01 -0.01 23 6 -0.03 -0.10 0.00 -0.05 -0.08 0.03 0.00 0.17 -0.01 24 6 0.08 -0.04 0.11 -0.02 0.00 0.02 0.06 0.05 -0.17 25 6 0.03 0.08 0.06 -0.02 0.05 0.00 -0.05 -0.19 -0.13 26 6 -0.02 0.02 -0.04 -0.01 0.02 0.03 0.00 -0.01 -0.08 27 6 -0.10 -0.03 -0.06 -0.01 -0.08 0.05 0.10 0.03 0.08 28 1 0.00 -0.19 0.00 -0.09 -0.18 -0.01 -0.07 0.30 -0.02 29 1 -0.01 0.07 0.03 -0.05 0.05 -0.01 -0.07 -0.20 -0.12 30 1 0.03 -0.05 -0.06 -0.04 0.08 0.05 -0.10 0.06 -0.06 31 1 -0.12 0.00 -0.01 0.01 -0.09 -0.01 0.08 -0.01 0.08 32 1 0.13 -0.08 0.13 -0.02 -0.02 0.02 0.07 0.13 -0.14 33 8 0.09 -0.06 -0.01 0.02 -0.02 -0.01 -0.13 0.16 0.05 34 8 0.03 0.07 -0.02 -0.01 0.00 0.00 0.09 -0.07 0.07 35 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.05 0.00 0.13 36 1 0.07 0.06 0.03 0.02 0.00 0.07 -0.10 -0.04 -0.13 37 8 0.00 0.01 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 38 1 -0.02 0.06 0.00 -0.01 -0.02 0.00 0.07 0.07 0.02 39 6 -0.04 0.04 -0.05 -0.01 0.03 -0.05 0.06 -0.06 0.07 40 8 0.00 0.05 0.04 0.00 0.03 0.03 0.00 -0.06 -0.05 41 8 -0.05 0.00 0.01 -0.02 -0.01 0.01 0.09 -0.01 -0.03 42 6 0.06 0.00 0.00 0.03 0.00 0.00 -0.09 -0.01 0.00 43 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 44 1 0.10 -0.01 -0.01 0.06 -0.01 -0.01 -0.13 0.01 0.01 45 1 0.05 -0.01 0.00 0.02 -0.01 -0.01 -0.07 0.02 0.01 46 6 -0.04 -0.01 -0.17 0.00 0.00 0.02 0.11 0.08 -0.15 47 6 0.08 -0.18 -0.04 -0.01 0.02 0.00 0.03 -0.11 0.03 48 6 -0.03 0.01 0.21 0.01 0.00 -0.02 -0.11 0.03 0.17 49 6 -0.01 -0.03 0.15 0.00 0.00 -0.01 -0.05 0.00 0.05 50 6 -0.13 0.04 -0.12 0.00 0.01 0.01 0.06 -0.08 -0.10 51 1 -0.06 -0.01 -0.34 0.00 0.00 0.04 0.13 0.06 -0.14 52 1 -0.20 0.06 0.10 0.03 0.00 -0.01 -0.22 0.01 0.12 53 1 0.22 -0.05 0.08 -0.01 0.00 -0.01 0.05 0.01 0.03 54 1 -0.11 0.04 -0.20 0.01 0.02 0.02 -0.06 -0.13 -0.14 55 1 0.12 -0.17 -0.13 -0.01 0.02 0.01 0.08 -0.10 -0.03 56 8 0.16 -0.03 -0.03 -0.01 0.00 0.01 0.06 -0.01 -0.06 57 8 -0.13 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 0.00 58 1 0.00 0.04 -0.04 0.00 -0.01 0.00 0.06 0.06 -0.01 59 8 0.03 0.08 -0.04 0.00 -0.01 0.00 0.02 0.05 -0.03 60 1 0.02 0.14 -0.03 0.00 -0.01 0.00 0.00 0.02 0.01 61 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 0.02 62 1 -0.17 -0.07 -0.15 0.00 0.01 0.00 -0.01 -0.01 -0.01 63 6 0.03 0.08 0.04 0.00 -0.01 0.00 -0.08 0.03 -0.04 64 8 -0.04 -0.02 0.09 0.01 0.00 -0.01 -0.03 -0.01 0.11 65 8 -0.04 0.09 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 66 6 0.00 -0.12 0.01 0.00 0.01 0.00 0.00 -0.08 0.01 67 1 0.01 -0.09 -0.03 0.00 0.01 0.00 0.02 -0.05 -0.03 68 1 0.01 -0.17 -0.02 0.00 0.03 0.00 0.01 -0.18 -0.04 69 1 0.01 -0.04 -0.02 0.00 0.00 0.00 0.02 0.02 -0.03 79 80 81 A A A Frequencies -- 810.8405 831.1893 841.3503 Red. masses -- 5.2636 4.4662 5.1576 Frc consts -- 2.0389 1.8180 2.1510 IR Inten -- 12.4066 23.7743 5.3477 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 -0.02 0.00 0.02 2 6 0.03 -0.01 0.00 -0.07 0.03 -0.01 0.14 0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 0.05 0.08 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.03 5 6 -0.02 0.00 0.01 0.04 -0.01 -0.02 -0.09 0.00 0.02 6 1 -0.01 0.01 0.00 0.01 -0.01 -0.03 0.06 0.02 0.18 7 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.04 0.01 0.04 8 1 -0.02 -0.01 0.01 0.03 0.04 -0.03 -0.08 -0.06 0.03 9 1 0.02 -0.02 0.01 -0.05 0.03 -0.02 0.07 -0.03 -0.08 10 8 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.03 -0.06 -0.09 11 8 0.02 0.03 -0.01 -0.02 -0.04 0.04 0.03 0.08 -0.11 12 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 13 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.04 -0.12 -0.02 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 21 1 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 6 -0.04 -0.05 0.04 0.09 0.02 -0.08 -0.07 -0.13 0.11 24 6 0.18 0.03 -0.16 -0.14 -0.01 0.16 -0.08 0.04 -0.18 25 6 0.00 -0.05 -0.02 -0.02 0.10 0.05 -0.04 0.06 -0.02 26 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.04 -0.01 0.14 27 6 -0.07 -0.02 -0.02 0.10 -0.01 0.01 -0.03 -0.10 -0.01 28 1 -0.03 -0.11 0.03 0.12 0.10 -0.05 -0.08 -0.28 0.07 29 1 -0.06 -0.07 0.02 0.03 0.11 0.04 -0.06 0.06 0.09 30 1 0.02 -0.01 -0.04 -0.02 0.00 0.00 0.05 0.06 0.16 31 1 -0.07 0.00 -0.01 0.11 0.03 0.04 0.02 -0.18 -0.19 32 1 0.21 -0.04 -0.19 -0.08 0.00 0.22 -0.22 -0.03 -0.32 33 8 0.02 0.02 0.05 -0.04 -0.08 -0.07 0.06 -0.01 0.03 34 8 0.03 0.11 0.03 -0.02 -0.01 -0.01 -0.11 -0.04 0.01 35 8 -0.04 -0.02 0.10 0.04 0.01 -0.09 -0.02 -0.01 0.06 36 1 -0.01 0.05 0.02 -0.02 -0.10 -0.05 -0.06 -0.08 0.09 37 8 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 0.05 0.00 38 1 0.03 0.05 0.01 0.00 0.00 0.00 -0.04 -0.13 -0.02 39 6 0.00 0.01 -0.04 -0.03 -0.03 0.07 0.00 0.03 -0.10 40 8 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.03 0.03 41 8 0.00 -0.01 0.01 -0.03 0.02 -0.01 0.00 -0.01 0.02 42 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 43 1 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 44 1 0.03 0.00 -0.01 0.01 0.01 0.00 0.07 -0.01 -0.01 45 1 0.00 -0.01 -0.01 0.02 0.01 0.00 0.01 -0.02 -0.01 46 6 -0.15 -0.15 -0.06 0.09 -0.01 0.00 0.20 0.10 -0.01 47 6 -0.09 0.23 -0.04 -0.08 0.21 -0.05 -0.03 0.01 0.03 48 6 -0.04 0.02 0.02 -0.09 0.03 0.19 -0.07 0.02 0.09 49 6 0.05 -0.04 0.02 0.05 -0.04 0.00 -0.02 0.01 -0.03 50 6 0.03 -0.21 -0.05 0.10 -0.05 -0.10 0.13 -0.07 -0.04 51 1 -0.24 -0.12 -0.35 0.15 -0.04 0.09 0.26 0.08 0.12 52 1 -0.03 -0.11 0.10 -0.07 -0.15 0.31 -0.07 -0.04 0.13 53 1 0.06 0.06 0.09 0.23 -0.03 -0.04 0.00 0.02 -0.03 54 1 0.21 -0.15 -0.10 0.16 -0.04 -0.18 0.14 -0.07 -0.07 55 1 -0.14 0.26 -0.19 -0.13 0.26 -0.34 -0.02 0.02 -0.02 56 8 -0.02 0.02 -0.02 0.04 -0.02 -0.07 -0.01 0.00 -0.07 57 8 0.04 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 58 1 -0.19 -0.14 0.01 -0.24 -0.14 0.00 0.02 0.03 0.01 59 8 -0.02 -0.10 0.02 -0.01 -0.10 0.00 0.00 0.00 -0.01 60 1 -0.01 -0.14 0.00 -0.02 -0.11 0.02 -0.02 -0.04 0.03 61 8 0.01 0.09 0.04 0.00 0.06 0.02 0.01 0.03 0.01 62 1 -0.05 0.07 0.00 0.09 0.02 0.06 0.05 0.05 0.04 63 6 0.20 0.06 0.10 -0.03 0.02 -0.01 -0.12 -0.01 -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 0.00 -0.01 0.00 0.02 0.01 0.02 0.01 0.02 66 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.01 67 1 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 68 1 -0.01 0.01 0.01 0.00 -0.04 0.00 0.01 -0.09 -0.03 69 1 -0.01 -0.05 0.01 0.00 0.00 0.00 0.01 0.04 -0.01 82 83 84 A A A Frequencies -- 846.3161 849.6790 868.1774 Red. masses -- 3.7551 1.7781 3.8255 Frc consts -- 1.5847 0.7563 1.6988 IR Inten -- 6.4114 11.3151 1.5127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 -0.05 0.03 -0.06 -0.03 -0.03 0.00 2 6 -0.06 0.07 -0.03 0.03 0.02 0.00 0.02 0.13 -0.08 3 6 0.01 0.02 0.02 0.02 0.01 0.01 0.07 0.06 0.06 4 6 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.04 5 6 0.04 -0.10 0.00 0.01 -0.15 0.05 -0.05 0.02 -0.03 6 1 0.04 -0.02 0.05 0.01 0.00 0.05 0.10 -0.02 0.17 7 1 -0.03 0.03 0.01 0.05 0.06 0.03 -0.10 -0.01 0.03 8 1 -0.16 0.51 -0.22 -0.32 0.81 -0.33 0.03 -0.23 0.07 9 1 -0.05 0.06 -0.08 0.04 0.02 0.00 0.00 0.07 -0.24 10 8 -0.03 -0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.07 -0.04 11 8 -0.01 -0.03 0.04 0.01 0.01 -0.01 0.00 0.00 -0.02 12 8 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 -0.05 0.03 13 1 0.00 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.06 0.03 14 8 0.00 0.03 0.01 0.00 0.04 0.01 0.00 0.00 0.00 15 1 0.00 0.05 0.00 0.01 0.09 0.00 0.00 0.00 -0.01 16 6 0.04 -0.05 -0.01 0.06 -0.07 0.01 0.01 0.01 -0.01 17 8 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.01 0.00 18 8 0.01 0.02 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 19 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.02 20 1 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 21 1 -0.04 -0.05 0.04 -0.03 -0.04 0.03 -0.01 -0.01 0.01 22 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 23 6 0.12 -0.07 -0.13 -0.04 0.02 0.04 0.00 0.00 -0.08 24 6 0.05 0.07 -0.10 -0.01 -0.02 0.03 0.06 -0.01 -0.05 25 6 -0.06 0.17 0.04 0.01 -0.06 -0.02 -0.07 0.03 -0.06 26 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.02 0.02 0.05 27 6 0.10 -0.11 -0.03 -0.03 0.03 0.01 0.05 -0.12 0.01 28 1 0.19 0.01 -0.08 -0.07 0.00 0.02 -0.01 0.05 -0.08 29 1 -0.11 0.17 0.17 0.02 -0.06 -0.07 -0.19 0.02 -0.10 30 1 -0.01 0.03 0.03 -0.01 0.00 0.00 -0.10 0.14 0.08 31 1 0.12 -0.10 -0.03 -0.04 0.01 0.01 0.03 -0.24 -0.07 32 1 0.09 -0.06 -0.16 -0.02 0.02 0.06 0.03 0.02 -0.07 33 8 -0.05 -0.08 -0.03 0.01 0.03 0.01 -0.02 0.07 0.03 34 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.05 -0.06 0.05 35 8 -0.02 -0.02 0.04 0.01 0.01 -0.01 -0.01 -0.01 0.04 36 1 -0.04 -0.07 0.18 0.01 0.02 -0.05 -0.05 -0.08 0.07 37 8 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 38 1 0.02 0.00 0.01 0.01 -0.02 0.01 0.00 -0.07 0.00 39 6 -0.06 -0.06 0.10 0.02 0.02 -0.03 -0.01 -0.05 0.07 40 8 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.03 0.00 41 8 -0.06 0.04 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 42 6 0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 43 1 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 44 1 0.09 0.00 -0.02 -0.03 0.00 0.01 0.04 -0.01 -0.01 45 1 0.06 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 46 6 -0.02 0.01 -0.05 0.00 -0.01 0.02 -0.08 -0.05 0.08 47 6 0.02 -0.09 0.04 0.00 0.03 -0.02 0.01 0.05 -0.05 48 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.04 -0.01 0.11 49 6 -0.04 0.01 0.02 0.01 0.00 -0.01 0.04 0.02 -0.05 50 6 0.02 -0.09 0.03 -0.02 0.04 -0.01 -0.13 0.17 0.02 51 1 -0.06 0.02 -0.16 0.01 -0.01 0.05 -0.08 -0.04 0.17 52 1 -0.04 0.07 -0.14 0.02 -0.02 0.04 0.12 -0.07 0.19 53 1 -0.17 0.05 0.08 0.06 -0.02 -0.03 0.24 -0.07 -0.17 54 1 0.07 -0.07 0.02 -0.04 0.03 0.00 -0.30 0.12 0.14 55 1 0.05 -0.11 0.18 -0.01 0.03 -0.06 -0.02 0.07 -0.20 56 8 -0.04 0.02 0.02 0.02 -0.01 0.00 0.08 -0.03 -0.02 57 8 0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.01 58 1 0.13 0.07 0.00 -0.04 -0.02 0.00 -0.14 -0.07 -0.01 59 8 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 60 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.03 61 8 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.07 -0.03 62 1 -0.06 0.01 -0.04 0.01 0.00 0.01 -0.04 0.04 0.01 63 6 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 0.05 64 8 -0.01 0.00 0.02 0.00 0.00 -0.01 0.02 -0.01 -0.06 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 67 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 68 1 0.00 -0.04 -0.01 0.00 0.02 0.01 -0.01 0.11 0.03 69 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 85 86 87 A A A Frequencies -- 874.2440 903.4547 923.4240 Red. masses -- 3.7632 3.6935 3.5532 Frc consts -- 1.6946 1.7763 1.7851 IR Inten -- 29.5701 65.7765 72.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 2 6 0.06 0.16 -0.10 -0.02 0.10 -0.06 -0.01 0.07 -0.03 3 6 0.10 0.08 0.08 0.03 0.04 0.02 -0.03 0.01 0.00 4 6 -0.02 -0.01 0.06 0.00 -0.01 0.03 0.01 -0.01 0.00 5 6 -0.09 0.02 -0.02 -0.02 0.00 -0.02 0.03 0.01 -0.01 6 1 0.14 -0.03 0.23 0.07 -0.02 0.07 -0.03 -0.02 0.05 7 1 -0.10 0.00 0.05 -0.05 0.00 0.03 -0.03 -0.01 -0.01 8 1 -0.01 -0.23 0.06 0.01 -0.09 0.01 0.06 -0.02 0.04 9 1 0.03 0.09 -0.31 0.01 0.07 -0.20 0.02 0.05 -0.12 10 8 -0.04 -0.09 -0.07 -0.02 -0.04 -0.01 -0.03 -0.02 0.01 11 8 0.00 0.01 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.05 12 8 0.01 -0.07 0.04 0.01 -0.05 0.02 0.01 -0.03 0.01 13 1 0.02 -0.08 0.04 -0.01 0.00 0.03 -0.02 0.02 0.02 14 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 16 6 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 17 8 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 18 8 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 20 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 21 1 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.01 22 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 0.00 0.03 -0.04 -0.01 0.16 -0.02 0.08 0.03 24 6 -0.03 -0.03 0.19 0.02 0.07 -0.08 0.00 -0.03 -0.07 25 6 -0.03 -0.08 -0.04 0.09 0.11 0.11 0.01 0.08 0.03 26 6 -0.03 0.03 -0.02 0.01 -0.03 -0.16 0.02 -0.02 -0.01 27 6 0.07 -0.01 0.08 0.07 0.12 0.06 -0.04 -0.01 -0.05 28 1 -0.16 -0.02 -0.03 -0.16 -0.04 0.09 0.04 0.15 0.07 29 1 -0.05 -0.08 -0.21 0.25 0.12 0.38 -0.01 0.08 0.11 30 1 -0.16 0.13 0.01 0.10 -0.23 -0.21 0.09 -0.11 -0.04 31 1 0.10 0.02 0.06 0.15 0.40 0.22 -0.13 -0.14 -0.03 32 1 0.11 0.08 0.36 0.02 -0.04 -0.15 -0.07 -0.11 -0.18 33 8 -0.04 0.03 -0.03 -0.07 -0.11 -0.10 0.04 -0.02 0.01 34 8 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.01 -0.04 0.03 35 8 0.04 0.02 -0.07 -0.04 -0.02 0.03 -0.02 -0.02 0.03 36 1 0.07 0.05 -0.03 -0.03 0.00 -0.02 -0.04 -0.05 -0.01 37 8 0.00 -0.01 0.01 -0.03 -0.05 0.00 -0.01 0.00 0.00 38 1 0.02 -0.06 0.02 0.05 0.13 0.03 0.00 0.02 0.00 39 6 0.01 0.01 -0.01 0.02 0.09 -0.11 0.02 0.04 -0.03 40 8 0.00 -0.01 0.00 0.01 -0.05 0.00 0.02 -0.03 -0.01 41 8 0.02 -0.01 0.00 0.01 -0.03 0.02 0.02 -0.02 0.00 42 6 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 43 1 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 44 1 -0.01 0.00 0.00 -0.07 0.01 0.02 -0.06 0.01 0.00 45 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.02 0.01 0.01 46 6 -0.03 -0.01 -0.06 -0.02 -0.03 0.01 0.01 0.13 0.02 47 6 0.01 -0.03 0.01 0.00 -0.01 0.01 0.04 0.05 -0.11 48 6 -0.02 0.01 -0.10 0.01 -0.01 0.05 -0.01 0.03 -0.10 49 6 -0.02 -0.03 0.07 0.00 0.03 -0.05 0.04 -0.08 0.14 50 6 0.06 -0.09 -0.02 -0.03 0.01 0.04 -0.05 0.07 -0.15 51 1 -0.04 -0.01 -0.17 -0.05 0.00 0.02 0.17 0.02 0.12 52 1 -0.10 0.06 -0.18 0.07 -0.03 0.10 -0.19 0.08 -0.24 53 1 -0.16 0.03 0.16 0.03 0.00 -0.08 0.12 -0.07 0.12 54 1 0.16 -0.07 -0.13 -0.06 0.02 0.16 -0.21 -0.05 -0.50 55 1 0.02 -0.04 0.11 0.00 -0.01 0.00 0.03 0.07 -0.20 56 8 -0.06 0.01 0.05 0.03 0.02 -0.04 -0.05 -0.11 0.17 57 8 0.02 0.00 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 58 1 0.07 0.02 0.01 0.00 0.02 0.00 -0.13 -0.12 -0.01 59 8 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 60 1 0.00 -0.07 0.01 0.00 0.05 -0.01 0.00 -0.10 0.02 61 8 0.01 0.05 0.02 0.00 -0.03 0.00 0.01 0.05 0.00 62 1 0.00 -0.06 -0.04 0.02 0.02 0.04 -0.10 -0.04 -0.11 63 6 0.04 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.02 -0.01 64 8 -0.02 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 0.02 65 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 66 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 67 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 -0.02 68 1 0.01 -0.05 -0.01 0.00 0.03 0.01 0.01 -0.02 -0.01 69 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.01 88 89 90 A A A Frequencies -- 929.3078 935.5602 942.4725 Red. masses -- 3.4842 3.2386 4.1382 Frc consts -- 1.7729 1.6702 2.1657 IR Inten -- 30.1175 37.8668 34.1142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.01 -0.06 -0.06 0.00 0.01 0.01 2 6 0.04 0.17 -0.02 -0.10 -0.05 -0.05 0.03 0.11 0.01 3 6 -0.13 -0.01 0.02 0.16 0.06 -0.05 0.05 0.03 -0.02 4 6 0.02 -0.01 -0.08 -0.01 -0.01 0.18 0.02 -0.01 0.01 5 6 0.13 0.04 0.02 -0.14 -0.04 -0.10 -0.12 -0.01 0.02 6 1 -0.27 -0.06 0.28 0.43 0.02 -0.36 0.08 -0.02 0.04 7 1 -0.02 -0.04 -0.09 -0.04 0.05 0.20 0.13 0.03 0.04 8 1 0.19 0.06 0.22 -0.17 -0.21 -0.29 -0.11 -0.07 0.02 9 1 0.07 0.12 -0.23 -0.03 -0.01 -0.04 0.03 0.09 -0.06 10 8 -0.08 -0.08 -0.01 0.05 0.07 0.05 0.04 -0.06 -0.08 11 8 0.01 -0.05 0.08 0.03 -0.02 0.05 -0.04 -0.06 0.07 12 8 0.04 -0.06 0.02 -0.01 -0.02 0.00 0.00 -0.03 0.01 13 1 -0.01 0.03 0.04 -0.05 0.08 0.02 -0.03 0.06 0.02 14 8 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 15 1 -0.02 -0.06 0.01 0.01 0.02 -0.03 -0.01 -0.04 -0.01 16 6 0.02 -0.01 0.01 -0.03 0.00 -0.05 0.01 0.00 0.01 17 8 0.00 0.00 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.00 21 1 0.01 0.01 0.00 -0.05 -0.06 0.05 0.01 0.01 0.00 22 1 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 23 6 -0.01 0.14 -0.01 -0.01 0.12 -0.01 0.12 -0.06 -0.15 24 6 -0.01 -0.07 0.01 -0.01 -0.06 0.00 0.02 0.02 -0.04 25 6 0.00 0.02 0.01 0.00 0.03 0.01 0.17 -0.14 0.06 26 6 0.02 -0.01 0.02 0.03 0.00 0.01 -0.08 0.01 -0.07 27 6 -0.12 -0.01 -0.11 -0.09 -0.02 -0.05 -0.18 0.12 0.01 28 1 0.16 0.24 0.09 0.12 0.21 0.07 0.20 -0.18 -0.13 29 1 -0.05 0.01 -0.06 -0.04 0.03 -0.03 0.34 -0.12 0.19 30 1 0.09 -0.09 0.00 0.08 -0.05 0.00 0.03 -0.06 -0.09 31 1 -0.32 -0.31 -0.08 -0.25 -0.27 -0.04 -0.22 0.34 0.30 32 1 -0.01 -0.12 -0.02 -0.02 -0.12 -0.04 -0.09 0.04 -0.11 33 8 0.10 -0.02 0.05 0.08 -0.03 0.04 0.03 0.01 0.05 34 8 -0.04 0.04 -0.02 -0.02 0.03 -0.01 -0.08 0.00 -0.03 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 36 1 0.00 -0.01 0.04 -0.01 -0.02 0.03 0.08 0.19 -0.20 37 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 38 1 -0.01 -0.02 0.00 -0.02 0.04 -0.01 0.06 0.05 0.01 39 6 0.02 0.04 -0.01 0.02 0.03 0.00 -0.04 -0.09 0.11 40 8 0.02 -0.04 -0.02 0.02 -0.03 -0.01 -0.04 0.04 0.00 41 8 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.05 0.04 -0.01 42 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 -0.01 43 1 0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.00 -0.01 44 1 -0.08 0.01 0.02 -0.07 0.01 0.01 0.07 0.00 -0.01 45 1 -0.04 0.01 0.01 -0.03 0.01 0.01 0.06 -0.01 -0.01 46 6 0.01 -0.06 -0.01 0.01 -0.03 -0.01 0.07 0.05 0.02 47 6 -0.02 -0.02 0.05 -0.01 -0.01 0.03 -0.01 0.02 -0.01 48 6 -0.01 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.00 49 6 -0.02 0.03 -0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.02 50 6 0.05 -0.04 0.05 0.03 -0.02 0.02 -0.03 -0.01 0.00 51 1 -0.05 -0.01 -0.06 -0.02 -0.01 -0.04 0.10 0.03 0.04 52 1 0.06 -0.03 0.08 0.02 -0.01 0.02 0.04 -0.01 0.02 53 1 -0.08 0.03 -0.02 -0.04 0.01 0.00 0.02 -0.01 -0.03 54 1 0.18 0.04 0.17 0.10 0.02 0.07 -0.05 -0.02 -0.03 55 1 -0.02 -0.03 0.12 -0.01 -0.01 0.06 -0.01 0.02 -0.04 56 8 0.01 0.05 -0.07 0.00 0.02 -0.03 -0.01 -0.02 0.01 57 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.07 0.06 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 59 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 60 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 61 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 62 1 0.02 0.02 0.03 0.01 0.01 0.01 0.04 -0.01 0.02 63 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 66 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 69 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 92 93 A A A Frequencies -- 952.4729 959.6193 1002.3600 Red. masses -- 3.4539 5.0898 3.7794 Frc consts -- 1.8462 2.7615 2.2373 IR Inten -- 57.2382 47.9776 69.3464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.09 -0.08 0.06 0.08 0.08 2 6 0.00 0.00 0.00 -0.03 -0.03 -0.15 -0.09 -0.10 -0.14 3 6 0.01 0.00 0.00 -0.10 0.02 -0.01 0.10 0.14 0.09 4 6 0.00 0.00 0.00 -0.05 -0.02 0.12 -0.14 0.10 -0.14 5 6 -0.01 0.00 0.00 0.24 0.03 -0.12 0.06 -0.04 0.05 6 1 0.01 0.00 -0.01 -0.03 -0.01 -0.07 0.16 0.11 0.03 7 1 0.01 0.00 0.01 -0.37 -0.06 0.07 -0.41 -0.07 -0.22 8 1 -0.01 -0.01 -0.01 0.28 -0.03 -0.08 -0.01 0.15 -0.05 9 1 0.00 0.00 0.01 0.18 -0.03 -0.38 -0.06 -0.14 -0.35 10 8 0.00 0.00 -0.01 -0.14 0.08 0.20 0.00 0.06 0.03 11 8 0.00 0.00 0.01 0.14 0.03 -0.06 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.03 -0.05 0.02 0.02 -0.09 0.02 13 1 0.00 0.01 0.00 -0.03 0.03 0.03 0.10 -0.26 0.01 14 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.12 0.01 15 1 0.00 0.00 0.00 0.01 0.05 -0.01 0.10 0.40 0.03 16 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 0.02 0.06 0.12 17 8 0.00 0.00 0.00 0.05 0.06 0.01 -0.08 -0.09 0.01 18 8 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.03 19 6 0.00 0.00 0.00 -0.05 -0.04 0.05 0.06 0.06 -0.08 20 1 0.00 0.00 0.00 -0.05 -0.05 0.01 0.06 0.07 -0.02 21 1 0.00 0.00 0.00 -0.08 -0.09 0.07 0.10 0.13 -0.10 22 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 23 6 0.01 -0.01 -0.01 -0.04 -0.14 0.00 0.00 0.04 -0.03 24 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 -0.01 0.01 0.06 -0.11 0.00 0.04 0.00 0.02 26 6 0.00 0.00 0.00 -0.05 0.05 0.06 -0.01 0.02 -0.03 27 6 -0.01 0.01 0.00 -0.05 0.07 -0.01 -0.04 -0.01 0.04 28 1 0.01 -0.01 -0.01 -0.09 -0.25 -0.05 0.02 0.04 -0.02 29 1 0.02 -0.01 0.01 0.05 -0.11 -0.04 0.07 0.00 0.06 30 1 0.01 -0.01 0.00 -0.01 0.03 0.05 -0.01 0.03 -0.02 31 1 -0.01 0.02 0.01 0.01 0.26 0.08 -0.09 -0.05 0.09 32 1 -0.02 0.00 0.00 -0.03 0.08 0.00 -0.01 -0.06 -0.04 33 8 0.00 0.00 0.00 0.00 0.06 0.02 0.02 -0.02 0.02 34 8 -0.02 0.00 0.02 -0.05 0.00 -0.02 -0.01 0.01 -0.01 35 8 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 36 1 0.02 0.03 0.01 0.07 0.11 -0.08 0.01 0.03 -0.03 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 38 1 0.00 0.00 0.00 -0.06 -0.07 -0.03 -0.03 0.06 -0.01 39 6 0.00 -0.01 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 40 8 -0.01 0.00 0.00 -0.03 0.04 0.02 0.01 -0.01 -0.01 41 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.00 44 1 0.00 0.00 -0.01 0.10 -0.01 -0.02 -0.02 0.00 0.00 45 1 0.01 0.00 -0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 46 6 -0.11 0.03 0.20 0.04 0.03 0.02 0.01 0.00 0.01 47 6 0.04 -0.14 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 6 -0.13 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 50 6 0.08 -0.08 -0.14 -0.02 -0.02 0.00 -0.01 -0.01 0.00 51 1 -0.17 0.12 0.50 0.05 0.02 0.04 0.01 0.00 0.01 52 1 -0.29 0.07 -0.07 0.02 0.00 0.02 0.01 0.00 0.01 53 1 0.05 -0.02 -0.06 0.01 0.00 -0.02 -0.01 0.00 0.00 54 1 0.08 -0.13 -0.43 -0.04 -0.03 -0.03 0.01 0.00 -0.01 55 1 0.12 -0.16 0.13 0.00 0.00 -0.01 0.00 0.00 0.01 56 8 0.03 0.03 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 57 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.11 0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.02 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 -0.12 -0.01 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 0.01 0.00 62 1 0.03 0.07 0.04 0.02 0.00 0.01 0.01 0.00 0.00 63 6 0.03 -0.04 0.17 -0.02 -0.01 -0.01 0.00 0.00 0.00 64 8 0.04 -0.06 -0.11 0.00 0.00 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 -0.01 0.11 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.03 0.07 0.07 0.00 0.01 0.00 0.00 0.00 0.00 68 1 -0.02 0.27 0.07 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.03 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1021.5742 1036.9239 1043.9302 Red. masses -- 4.2101 3.7686 4.4462 Frc consts -- 2.5887 2.3874 2.8548 IR Inten -- 127.5003 374.2070 24.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 -0.04 0.03 0.02 -0.01 -0.04 -0.03 3 6 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.05 -0.03 0.05 4 6 0.01 0.00 -0.01 0.02 -0.02 -0.01 0.04 -0.02 -0.02 5 6 -0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.02 0.02 0.03 6 1 -0.01 0.00 0.01 0.07 0.02 -0.05 -0.17 0.01 0.15 7 1 0.02 0.00 0.00 0.04 -0.01 -0.01 0.06 -0.01 -0.02 8 1 -0.01 0.00 0.02 -0.06 -0.04 -0.11 0.03 0.06 0.21 9 1 -0.02 0.00 0.02 -0.08 0.01 0.02 -0.01 -0.03 0.02 10 8 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.06 0.03 -0.01 11 8 0.00 0.00 0.00 -0.01 -0.05 0.11 0.01 0.06 -0.13 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 13 1 0.01 -0.01 0.00 -0.01 0.03 0.01 0.06 -0.16 -0.02 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.10 0.00 16 6 0.00 0.00 0.00 0.02 0.03 0.06 -0.02 -0.04 -0.07 17 8 0.00 0.00 0.00 -0.04 -0.04 0.02 0.05 0.05 -0.02 18 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 19 6 0.00 0.00 0.00 0.04 0.03 -0.04 -0.04 -0.03 0.04 20 1 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 21 1 0.00 0.00 0.00 0.03 0.05 -0.04 -0.05 -0.06 0.05 22 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 23 6 0.01 0.03 0.03 -0.04 -0.07 0.04 -0.08 0.08 -0.13 24 6 0.10 0.06 0.04 0.19 -0.17 0.02 0.11 -0.16 0.04 25 6 -0.05 -0.03 0.00 -0.06 0.06 0.04 0.12 0.12 0.01 26 6 -0.02 0.02 0.00 0.07 0.01 0.02 0.02 0.06 -0.11 27 6 0.00 -0.04 -0.02 0.08 0.09 -0.13 0.05 -0.06 0.19 28 1 0.09 0.09 0.08 -0.19 0.02 -0.02 -0.31 0.01 -0.24 29 1 -0.11 -0.04 -0.08 -0.41 0.02 -0.29 0.11 0.11 0.03 30 1 -0.05 0.07 0.02 0.30 -0.32 -0.06 -0.15 0.22 -0.07 31 1 -0.03 -0.14 -0.07 0.16 0.28 -0.07 0.03 -0.12 0.15 32 1 0.32 0.05 0.19 0.08 -0.05 0.01 0.04 -0.33 -0.12 33 8 0.00 -0.05 -0.02 -0.05 0.13 -0.02 0.04 0.02 0.05 34 8 0.02 0.14 -0.05 -0.13 0.00 -0.02 -0.10 0.02 -0.03 35 8 0.02 0.02 -0.02 0.01 0.01 -0.02 -0.06 -0.05 0.06 36 1 0.04 0.03 0.04 0.02 -0.01 0.14 -0.01 0.06 -0.01 37 8 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.06 -0.07 0.01 38 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.08 0.16 0.07 39 6 0.01 0.05 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.06 40 8 0.03 -0.02 -0.01 -0.04 0.03 0.02 0.04 0.00 -0.01 41 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 42 6 -0.04 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 43 1 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 44 1 -0.05 0.01 0.01 0.10 -0.01 -0.02 -0.04 0.01 0.01 45 1 -0.03 0.01 0.00 0.03 -0.03 -0.02 -0.03 0.01 0.00 46 6 0.06 0.22 0.08 0.09 -0.03 0.03 0.08 -0.04 0.04 47 6 -0.04 -0.02 -0.02 0.03 0.03 0.02 -0.01 0.03 0.05 48 6 0.05 0.01 0.04 0.05 0.00 0.00 0.04 -0.01 -0.02 49 6 -0.03 0.00 -0.10 -0.06 0.00 0.00 -0.06 -0.04 0.00 50 6 -0.22 -0.23 0.09 -0.01 -0.01 -0.05 -0.03 -0.01 -0.05 51 1 0.03 0.21 -0.04 0.09 -0.02 0.07 0.10 -0.04 0.09 52 1 0.31 -0.02 0.18 0.08 -0.02 0.03 0.12 -0.03 0.03 53 1 -0.13 0.07 -0.02 -0.11 -0.01 0.00 -0.13 -0.04 0.01 54 1 -0.35 -0.31 -0.10 -0.06 -0.04 -0.04 -0.01 -0.02 -0.08 55 1 0.01 0.02 -0.21 -0.03 0.02 0.07 -0.04 0.02 0.10 56 8 0.04 -0.10 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.03 57 8 0.02 0.02 0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 58 1 -0.04 -0.03 0.00 0.02 0.04 0.00 0.05 0.05 0.00 59 8 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 60 1 -0.01 0.07 -0.01 -0.01 0.10 0.00 0.00 0.05 0.00 61 8 0.01 0.03 0.03 0.01 0.03 0.02 0.02 0.05 0.02 62 1 -0.02 0.10 0.03 -0.09 -0.07 -0.10 -0.06 -0.08 -0.09 63 6 -0.09 -0.04 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 64 8 0.02 -0.04 -0.01 0.00 0.00 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 0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 67 1 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 97 98 99 A A A Frequencies -- 1050.1123 1055.4773 1064.9592 Red. masses -- 4.5510 3.9247 5.1809 Frc consts -- 2.9568 2.5760 3.4620 IR Inten -- 217.3312 82.3202 100.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.14 -0.05 -0.08 0.08 0.08 0.12 0.00 -0.02 -0.02 3 6 -0.09 0.09 0.10 0.05 -0.06 -0.11 -0.01 0.01 0.01 4 6 0.06 0.13 -0.09 -0.17 0.27 0.03 0.01 -0.02 -0.01 5 6 -0.09 0.01 0.10 0.08 0.01 0.03 -0.01 0.00 0.00 6 1 -0.14 0.11 0.13 0.33 -0.18 -0.29 -0.04 0.02 0.03 7 1 0.11 0.07 -0.10 -0.23 0.23 0.03 0.01 -0.02 -0.01 8 1 -0.01 0.19 0.50 0.07 0.05 0.03 0.00 0.01 0.03 9 1 -0.03 -0.04 -0.19 0.05 0.12 0.29 0.00 -0.03 -0.05 10 8 0.21 0.07 -0.06 -0.03 -0.06 -0.02 0.01 0.02 0.00 11 8 0.03 -0.04 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 12 8 0.03 -0.06 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 13 1 0.12 -0.33 0.00 -0.10 0.35 0.01 0.02 -0.06 0.00 14 8 0.01 -0.08 0.01 0.01 -0.22 0.01 0.00 0.01 0.00 15 1 0.02 -0.07 0.00 0.12 0.37 0.05 -0.01 -0.02 0.00 16 6 -0.06 -0.07 -0.14 -0.02 -0.04 -0.06 -0.01 -0.01 -0.01 17 8 0.11 0.10 -0.06 0.06 0.06 -0.04 0.01 0.01 -0.01 18 8 -0.01 0.01 0.06 0.00 0.01 0.03 0.00 0.00 0.00 19 6 -0.09 -0.08 0.09 -0.05 -0.05 0.05 -0.01 -0.01 0.01 20 1 -0.08 -0.08 0.03 -0.04 -0.03 0.03 -0.01 -0.01 0.00 21 1 -0.08 -0.11 0.09 -0.03 -0.04 0.04 0.00 -0.01 0.00 22 1 -0.04 -0.05 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 6 0.00 -0.03 0.05 0.00 0.01 0.00 0.07 0.00 0.05 24 6 -0.01 0.01 -0.02 0.03 -0.03 0.01 0.02 0.10 -0.01 25 6 -0.06 -0.04 0.01 0.00 0.03 0.00 -0.02 -0.08 0.03 26 6 0.02 -0.01 0.06 0.01 -0.02 -0.02 -0.07 0.01 0.01 27 6 -0.02 0.05 -0.07 0.02 0.00 0.01 -0.04 -0.06 -0.02 28 1 0.06 0.01 0.08 -0.04 0.02 -0.02 0.21 0.04 0.11 29 1 -0.15 -0.04 -0.07 -0.01 0.02 -0.02 0.06 -0.06 0.11 30 1 0.19 -0.17 0.01 0.00 -0.02 -0.02 -0.11 0.13 0.04 31 1 0.02 0.12 -0.07 0.03 -0.01 0.00 -0.07 -0.13 -0.03 32 1 -0.02 0.09 0.02 0.03 -0.03 0.00 0.07 0.17 0.07 33 8 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 -0.05 -0.03 34 8 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 35 8 0.03 0.02 -0.03 0.00 -0.01 0.00 0.03 0.02 -0.03 36 1 0.00 -0.03 0.04 0.00 0.00 0.03 0.06 0.08 0.01 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 0.00 38 1 -0.01 0.00 -0.01 0.04 -0.01 0.02 -0.01 -0.01 -0.01 39 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.06 0.01 40 8 -0.04 0.01 0.01 0.00 0.00 0.00 0.06 -0.02 -0.01 41 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 42 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 44 1 0.06 -0.01 -0.01 -0.01 0.00 0.00 -0.07 0.01 0.01 45 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 46 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.11 -0.13 0.08 47 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.33 0.12 -0.03 48 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.10 -0.01 0.06 49 6 0.02 0.01 0.00 -0.03 0.00 0.00 -0.18 0.05 -0.01 50 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.03 -0.05 -0.12 51 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 0.09 -0.07 0.30 52 1 -0.03 0.00 -0.01 0.04 -0.01 0.01 -0.07 -0.01 -0.04 53 1 0.02 0.01 0.00 -0.05 -0.01 0.00 -0.10 0.00 -0.08 54 1 0.01 0.01 0.02 -0.02 -0.01 -0.03 -0.06 -0.06 -0.06 55 1 0.00 0.00 -0.02 0.00 0.01 0.03 0.16 0.05 0.28 56 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.14 0.09 0.04 57 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.15 -0.08 -0.07 58 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.18 -0.02 -0.04 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 60 1 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 0.42 0.00 61 8 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 62 1 0.01 0.02 0.02 -0.02 -0.03 -0.03 -0.03 -0.05 -0.05 63 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 64 8 0.00 0.00 0.00 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 0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 100 101 102 A A A Frequencies -- 1072.1873 1082.3710 1086.4951 Red. masses -- 4.1028 6.1058 3.3047 Frc consts -- 2.7789 4.2145 2.2985 IR Inten -- 169.4242 5.0204 94.4225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 3 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 7 1 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 8 1 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 9 1 0.01 0.01 0.02 -0.02 -0.03 -0.03 -0.02 0.01 0.04 10 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 -0.05 0.03 -0.05 0.05 -0.12 -0.04 0.01 0.03 0.04 24 6 0.01 -0.08 0.03 0.15 -0.03 0.00 0.05 0.01 0.02 25 6 0.02 0.05 -0.02 -0.05 -0.04 0.07 0.04 0.00 0.00 26 6 0.07 0.01 -0.03 -0.06 -0.01 0.00 -0.01 0.06 -0.01 27 6 0.01 0.03 0.05 0.01 -0.03 -0.04 0.01 -0.03 -0.02 28 1 -0.15 -0.02 -0.11 0.01 -0.33 -0.11 0.05 0.18 0.10 29 1 -0.01 0.05 -0.10 -0.16 -0.05 -0.02 -0.03 -0.01 -0.02 30 1 0.07 -0.04 -0.04 0.08 -0.11 -0.02 -0.09 0.16 0.02 31 1 0.00 0.03 0.06 0.10 0.17 0.01 -0.03 -0.13 -0.05 32 1 0.02 -0.15 -0.01 0.06 0.10 0.02 0.08 0.02 0.05 33 8 0.03 0.01 0.03 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 34 8 -0.04 0.04 -0.02 -0.13 -0.02 -0.01 -0.01 0.03 -0.01 35 8 -0.02 -0.01 0.02 0.04 0.03 -0.04 -0.01 -0.01 0.01 36 1 -0.06 -0.08 0.02 0.02 0.01 0.00 0.01 0.03 -0.07 37 8 -0.03 -0.03 0.00 0.03 0.03 0.00 -0.02 -0.03 0.01 38 1 0.03 0.07 0.02 0.00 -0.01 -0.01 0.01 0.01 0.02 39 6 0.00 -0.04 0.01 -0.01 0.18 0.14 0.00 -0.03 -0.05 40 8 -0.04 0.01 0.00 0.33 -0.03 -0.03 -0.08 0.01 0.01 41 8 0.01 0.01 0.00 -0.11 -0.05 -0.04 0.03 0.01 0.01 42 6 0.04 0.00 -0.01 -0.28 0.03 0.03 0.07 -0.01 -0.01 43 1 0.02 -0.01 0.00 -0.15 0.05 0.05 0.04 -0.01 -0.01 44 1 0.03 0.00 0.00 -0.15 -0.01 0.05 0.03 0.00 -0.01 45 1 0.01 -0.01 0.00 -0.17 0.06 0.01 0.05 -0.01 0.00 46 6 -0.04 0.10 -0.02 0.02 -0.01 0.01 0.07 -0.07 0.09 47 6 0.19 -0.05 -0.16 -0.04 -0.04 -0.05 0.02 0.02 -0.03 48 6 -0.05 0.07 0.13 -0.10 -0.02 0.00 -0.16 -0.12 -0.02 49 6 0.09 0.16 -0.06 0.13 0.00 -0.02 0.11 -0.10 -0.07 50 6 0.10 -0.10 0.09 0.03 0.03 0.04 -0.11 -0.03 0.06 51 1 -0.17 0.19 -0.19 0.00 0.00 -0.05 0.04 -0.05 0.08 52 1 -0.31 0.12 -0.05 -0.25 0.02 -0.10 -0.31 -0.05 -0.14 53 1 0.25 0.18 -0.08 0.36 -0.01 -0.09 0.53 -0.10 -0.19 54 1 0.14 -0.06 0.23 -0.01 0.03 0.14 -0.14 -0.03 0.11 55 1 0.13 -0.04 -0.22 -0.03 -0.05 0.00 0.06 -0.03 0.25 56 8 -0.13 0.01 0.10 -0.02 0.02 0.01 -0.04 0.05 0.00 57 8 -0.01 0.02 -0.01 0.05 0.03 0.02 0.01 0.00 0.00 58 1 -0.21 -0.13 -0.02 -0.03 -0.05 0.01 -0.13 -0.10 0.00 59 8 -0.01 -0.07 -0.01 0.01 0.05 0.00 0.03 0.13 0.00 60 1 -0.03 0.13 -0.01 0.00 -0.18 0.02 0.02 -0.24 0.05 61 8 -0.04 -0.13 -0.03 -0.02 -0.03 -0.01 0.01 0.04 0.01 62 1 0.08 0.22 0.21 0.04 0.07 0.07 0.06 0.13 0.08 63 6 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.09 64 8 0.00 -0.01 0.01 -0.01 0.04 0.01 -0.01 0.12 0.02 65 8 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 66 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.10 -0.02 67 1 0.00 0.03 -0.02 0.01 -0.02 -0.01 0.02 -0.08 -0.01 68 1 0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 69 1 0.01 0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.02 103 104 105 A A A Frequencies -- 1095.4415 1100.8557 1107.1867 Red. masses -- 3.3106 4.7854 3.7230 Frc consts -- 2.3406 3.4169 2.6890 IR Inten -- 119.3372 19.2826 37.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.10 0.07 0.01 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.07 0.15 0.02 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 0.07 0.03 7 1 0.03 0.03 0.00 -0.01 -0.01 0.00 0.41 0.21 0.08 8 1 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.11 -0.12 -0.28 9 1 -0.05 -0.01 0.03 0.00 0.00 0.00 0.02 -0.04 -0.10 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.01 13 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.04 -0.10 0.01 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 15 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.25 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 20 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 23 6 0.10 -0.01 0.12 0.01 0.01 0.01 -0.03 -0.07 -0.02 24 6 0.09 -0.03 0.05 0.02 0.00 0.00 -0.09 -0.02 0.05 25 6 0.16 -0.01 0.01 0.00 -0.01 0.01 0.14 0.08 -0.16 26 6 -0.12 0.15 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.05 27 6 0.01 -0.13 -0.11 -0.01 -0.01 0.01 0.03 0.04 -0.09 28 1 0.24 0.35 0.26 0.02 0.04 0.02 -0.04 -0.13 -0.04 29 1 0.13 -0.02 0.04 0.01 -0.01 0.02 0.15 0.08 -0.23 30 1 -0.35 0.45 0.07 -0.01 0.04 0.00 -0.20 0.04 0.06 31 1 -0.03 -0.22 -0.12 -0.02 -0.04 0.01 0.12 0.14 -0.14 32 1 -0.06 0.10 0.03 0.03 0.02 0.02 -0.13 -0.09 -0.03 33 8 -0.08 0.04 -0.08 -0.01 0.00 -0.01 0.01 0.03 0.00 34 8 -0.09 -0.04 -0.01 -0.02 0.00 0.00 0.07 0.02 -0.01 35 8 -0.03 -0.03 0.03 0.00 0.01 -0.01 -0.07 -0.07 0.10 36 1 0.07 0.15 -0.15 0.00 0.00 0.01 -0.04 0.01 -0.03 37 8 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.01 -0.05 0.02 0.01 0.02 0.01 -0.09 -0.13 -0.03 39 6 -0.01 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.02 0.03 40 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.07 0.00 0.00 41 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 42 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.01 0.01 43 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.08 0.00 0.01 44 1 0.06 -0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.01 45 1 0.00 -0.01 -0.01 0.04 0.00 -0.01 -0.03 0.00 -0.01 46 6 -0.01 0.02 -0.05 -0.07 0.01 0.13 -0.05 0.05 0.01 47 6 -0.04 -0.04 -0.02 -0.06 -0.10 0.02 0.08 0.02 0.01 48 6 0.02 0.07 0.01 0.08 0.18 0.02 -0.01 0.00 0.02 49 6 0.02 0.03 0.01 0.01 0.09 0.03 -0.05 -0.09 -0.05 50 6 0.08 0.04 -0.01 0.01 -0.03 -0.07 0.00 -0.01 0.05 51 1 -0.01 0.01 -0.09 -0.10 0.08 0.46 -0.10 0.07 0.00 52 1 0.01 0.06 0.01 0.08 0.16 0.02 0.12 0.02 0.08 53 1 -0.02 0.01 0.01 -0.23 0.10 0.10 -0.13 -0.07 -0.02 54 1 0.07 0.05 0.08 -0.08 -0.10 -0.24 0.08 0.01 -0.03 55 1 -0.07 -0.02 -0.15 -0.15 -0.07 -0.19 0.12 0.02 0.00 56 8 -0.01 0.00 0.01 0.04 0.01 -0.04 0.00 -0.02 0.00 57 8 0.03 0.02 0.02 0.02 0.01 0.03 -0.04 -0.02 -0.02 58 1 0.07 0.04 0.01 0.32 0.21 0.03 -0.02 0.00 -0.01 59 8 -0.01 -0.05 -0.01 -0.03 -0.12 -0.02 0.01 0.00 0.00 60 1 -0.01 0.01 -0.01 -0.03 0.04 -0.05 0.00 -0.03 0.00 61 8 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 0.02 0.06 0.01 62 1 0.00 -0.07 -0.01 -0.01 -0.02 0.02 0.01 0.04 -0.01 63 6 -0.01 0.00 0.04 0.08 -0.01 -0.10 0.02 -0.01 -0.02 64 8 0.00 -0.06 0.00 -0.03 0.30 0.01 -0.01 0.05 0.00 65 8 0.00 0.01 -0.01 0.00 -0.08 0.04 0.00 -0.02 0.00 66 6 -0.01 0.05 0.01 0.03 -0.25 -0.05 0.00 -0.04 -0.01 67 1 -0.01 0.04 0.01 0.04 -0.17 0.00 0.01 -0.02 -0.01 68 1 0.01 0.01 0.00 -0.04 0.04 0.03 -0.01 0.00 0.01 69 1 0.00 0.03 0.01 -0.01 -0.19 -0.05 0.00 -0.02 -0.01 106 107 108 A A A Frequencies -- 1109.9779 1113.3187 1117.2818 Red. masses -- 3.5751 3.3985 3.6090 Frc consts -- 2.5952 2.4819 2.6544 IR Inten -- 45.1417 8.3149 147.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.02 -0.04 -0.06 -0.02 -0.01 -0.01 2 6 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.00 3 6 -0.05 0.03 0.01 -0.11 0.00 0.03 -0.01 -0.03 0.01 4 6 0.04 0.08 0.01 0.08 0.19 0.03 0.01 0.03 0.00 5 6 -0.02 -0.02 -0.03 -0.04 -0.04 -0.06 0.00 0.00 -0.01 6 1 -0.06 0.02 0.03 -0.13 -0.04 0.11 0.01 -0.05 0.02 7 1 0.21 0.11 0.05 0.41 0.28 0.11 -0.01 0.04 0.01 8 1 -0.06 -0.06 -0.15 -0.11 -0.13 -0.29 0.00 0.01 0.02 9 1 0.02 -0.02 -0.05 0.06 0.01 -0.07 0.02 0.03 0.01 10 8 -0.02 0.00 0.01 -0.03 0.00 0.02 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.03 0.03 -0.07 0.02 0.01 -0.02 12 8 0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 0.02 0.00 13 1 0.02 -0.06 0.00 0.05 -0.12 0.00 0.00 0.01 0.00 14 8 0.01 -0.03 0.00 0.02 -0.08 0.01 0.00 -0.01 0.00 15 1 0.00 -0.13 -0.01 -0.01 -0.33 -0.02 0.00 -0.04 0.00 16 6 0.00 0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 17 8 -0.02 -0.02 0.02 -0.06 -0.05 0.08 -0.02 -0.02 0.03 18 8 0.00 0.00 -0.01 0.02 0.01 -0.03 0.01 0.00 -0.01 19 6 0.02 0.02 -0.01 0.05 0.06 -0.04 0.02 0.02 -0.01 20 1 0.01 0.00 -0.01 0.03 0.00 -0.04 0.01 0.00 -0.01 21 1 -0.01 -0.01 0.01 -0.05 -0.05 0.02 -0.03 -0.02 0.01 22 1 0.02 0.02 -0.02 0.05 0.07 -0.07 0.01 0.02 -0.02 23 6 -0.02 0.00 -0.01 0.00 0.04 -0.01 0.02 -0.01 0.00 24 6 -0.02 0.01 0.02 0.05 0.04 -0.04 0.03 0.04 -0.02 25 6 0.02 0.02 -0.05 -0.10 -0.07 0.11 -0.04 -0.04 0.05 26 6 -0.01 -0.02 0.01 0.03 0.03 -0.05 0.08 0.08 -0.03 27 6 0.01 0.01 -0.01 -0.02 -0.03 0.09 -0.03 -0.01 0.03 28 1 -0.03 -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.06 0.01 29 1 0.10 0.03 -0.04 -0.14 -0.07 0.19 -0.20 -0.05 0.03 30 1 -0.07 -0.01 0.01 0.15 0.09 -0.03 0.18 0.13 -0.01 31 1 0.03 0.03 -0.02 -0.07 -0.15 0.06 -0.07 -0.10 0.01 32 1 0.07 -0.03 0.05 0.05 0.07 -0.01 0.00 0.10 0.00 33 8 0.01 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.02 0.00 34 8 0.03 0.04 0.00 -0.04 -0.03 0.01 -0.03 -0.02 0.00 35 8 -0.02 -0.01 0.02 0.05 0.05 -0.07 0.02 0.03 -0.03 36 1 -0.06 -0.09 -0.03 0.05 0.03 0.02 0.01 0.02 -0.05 37 8 0.01 0.01 0.00 -0.02 -0.03 0.01 -0.05 -0.07 0.01 38 1 -0.03 -0.04 -0.02 0.08 0.14 0.05 0.08 0.13 0.06 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 44 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 45 1 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 46 6 0.11 -0.08 0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.04 47 6 -0.06 0.05 0.09 -0.05 -0.06 -0.07 0.14 0.11 0.17 48 6 0.01 0.02 -0.09 0.02 -0.03 0.04 -0.07 0.15 -0.07 49 6 0.13 0.22 0.12 -0.04 -0.01 0.00 0.11 -0.07 -0.03 50 6 -0.10 -0.08 -0.11 0.03 0.03 -0.01 0.01 0.05 0.07 51 1 0.18 -0.13 0.08 0.02 -0.02 0.02 -0.08 0.08 -0.13 52 1 -0.36 -0.03 -0.25 0.07 -0.02 0.06 -0.08 0.16 -0.09 53 1 0.28 0.25 0.11 -0.03 -0.04 -0.02 0.02 -0.08 -0.02 54 1 -0.25 -0.15 -0.12 0.05 0.05 0.05 -0.03 0.03 0.04 55 1 -0.12 0.04 0.17 -0.07 -0.06 -0.07 0.17 0.14 0.00 56 8 0.02 0.02 -0.04 -0.02 0.02 0.02 0.05 -0.06 -0.04 57 8 -0.01 -0.02 0.00 0.05 0.04 0.01 -0.13 -0.11 -0.02 58 1 0.18 0.13 0.01 -0.11 -0.09 0.00 0.41 0.31 0.00 59 8 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.06 -0.01 60 1 -0.03 -0.05 0.02 0.01 0.13 -0.02 -0.04 -0.45 0.05 61 8 -0.05 -0.15 -0.03 0.00 0.02 0.00 -0.01 0.01 -0.01 62 1 0.02 0.07 0.12 -0.01 -0.07 -0.05 0.00 0.10 0.04 63 6 -0.03 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 64 8 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 -0.01 0.05 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 67 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.01 68 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 69 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.02 0.00 109 110 111 A A A Frequencies -- 1120.0997 1123.8484 1124.8416 Red. masses -- 3.8529 3.6535 3.9181 Frc consts -- 2.8481 2.7188 2.9208 IR Inten -- 55.9380 119.8869 32.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.11 0.06 0.03 -0.08 -0.04 -0.02 2 6 -0.02 0.03 0.01 0.12 -0.08 0.03 -0.09 0.05 -0.02 3 6 0.03 -0.01 -0.01 -0.02 0.15 -0.05 0.02 -0.10 0.03 4 6 -0.02 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 5 6 0.01 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 6 1 0.07 -0.03 -0.03 -0.20 0.23 0.04 0.15 -0.16 -0.04 7 1 -0.15 -0.06 -0.03 0.35 -0.02 0.05 -0.27 0.00 -0.04 8 1 0.04 0.06 0.15 -0.06 -0.14 -0.37 0.05 0.11 0.28 9 1 0.02 0.05 0.03 0.05 -0.15 -0.13 -0.03 0.11 0.08 10 8 0.02 -0.01 -0.02 -0.08 0.01 0.02 0.06 0.00 -0.01 11 8 0.02 -0.02 0.02 -0.09 0.03 0.02 0.06 -0.03 0.00 12 8 0.00 0.00 0.00 0.02 -0.09 0.01 -0.01 0.06 -0.01 13 1 -0.03 0.09 0.00 0.01 -0.04 0.02 -0.01 0.03 -0.01 14 8 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 15 1 0.00 0.09 0.01 0.01 0.08 0.00 -0.01 -0.04 0.00 16 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 17 8 -0.01 0.00 0.01 0.07 0.06 -0.09 -0.05 -0.04 0.06 18 8 0.01 0.00 0.00 -0.04 -0.02 0.04 0.03 0.01 -0.03 19 6 0.01 0.00 -0.01 -0.06 -0.07 0.04 0.04 0.05 -0.03 20 1 0.01 0.01 0.00 -0.03 0.01 0.04 0.02 0.00 -0.03 21 1 -0.03 0.00 0.01 0.07 0.07 -0.04 -0.05 -0.05 0.03 22 1 -0.02 0.00 0.01 -0.07 -0.08 0.09 0.05 0.06 -0.06 23 6 0.03 -0.08 0.00 0.06 0.02 0.01 -0.07 -0.01 -0.02 24 6 -0.05 0.12 0.01 0.02 0.03 0.01 -0.05 0.02 0.00 25 6 0.03 -0.01 -0.10 -0.04 0.02 -0.03 0.02 0.00 -0.03 26 6 0.25 0.19 0.00 0.08 -0.03 -0.03 -0.04 -0.02 0.04 27 6 -0.06 0.06 -0.02 -0.04 0.01 0.05 0.03 0.03 -0.04 28 1 0.18 -0.29 0.01 0.05 -0.03 -0.01 -0.07 -0.04 -0.03 29 1 -0.33 -0.04 -0.24 -0.10 0.02 -0.07 0.06 0.00 0.00 30 1 0.24 0.31 0.04 0.08 -0.03 -0.03 -0.07 -0.09 0.02 31 1 -0.10 -0.10 -0.12 -0.05 -0.06 0.01 0.06 0.10 -0.02 32 1 -0.07 0.20 0.04 0.04 0.06 0.05 -0.01 -0.05 -0.03 33 8 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 0.03 -0.01 0.02 34 8 0.04 -0.01 0.01 0.01 0.00 0.00 0.05 0.02 0.00 35 8 -0.04 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 36 1 -0.01 0.04 -0.08 -0.03 -0.04 0.02 -0.01 0.00 -0.03 37 8 -0.14 -0.17 0.03 -0.02 -0.01 0.00 0.02 0.03 -0.01 38 1 0.10 0.19 0.12 0.02 0.07 0.02 -0.05 -0.10 -0.03 39 6 -0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.01 0.01 40 8 0.05 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 41 8 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 -0.04 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 43 1 -0.04 0.02 0.00 0.07 0.01 -0.01 -0.03 -0.01 0.00 44 1 -0.01 0.00 0.00 -0.05 0.01 0.01 0.02 0.00 0.00 45 1 0.01 0.01 0.00 0.01 0.02 0.02 -0.02 -0.01 -0.01 46 6 0.02 -0.04 0.00 0.07 -0.08 0.00 0.10 -0.13 0.01 47 6 -0.06 -0.03 -0.04 -0.01 -0.08 -0.04 0.00 -0.12 -0.07 48 6 0.04 -0.04 0.01 0.00 0.14 0.01 0.01 0.19 0.03 49 6 -0.04 0.04 0.03 0.03 -0.10 -0.02 0.02 -0.13 -0.02 50 6 -0.01 -0.01 -0.05 -0.06 0.02 0.02 -0.09 0.00 0.02 51 1 0.06 -0.06 0.09 0.06 -0.07 0.00 0.08 -0.11 0.05 52 1 0.01 -0.06 0.01 0.01 0.21 -0.04 0.02 0.30 -0.05 53 1 0.00 0.04 0.02 0.11 -0.17 -0.10 0.13 -0.21 -0.12 54 1 -0.01 0.00 -0.04 -0.04 0.04 0.10 -0.02 0.04 0.11 55 1 -0.08 -0.04 0.01 -0.16 -0.07 -0.12 -0.23 -0.12 -0.16 56 8 -0.01 0.02 0.01 -0.05 0.07 0.01 -0.08 0.11 0.02 57 8 0.04 0.03 0.01 0.02 0.02 0.03 0.03 0.03 0.04 58 1 -0.11 -0.08 0.00 0.24 0.15 0.02 0.31 0.20 0.03 59 8 0.01 0.01 0.01 -0.02 -0.07 -0.02 -0.02 -0.10 -0.02 60 1 0.01 0.17 -0.02 -0.02 -0.13 -0.01 -0.02 -0.12 -0.02 61 8 0.00 -0.01 0.00 0.01 0.05 0.01 0.00 0.06 0.01 62 1 0.01 -0.06 -0.01 -0.03 -0.01 -0.04 0.00 0.01 -0.02 63 6 0.00 0.00 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.01 64 8 0.00 -0.01 0.00 0.01 -0.04 0.00 0.01 -0.06 0.00 65 8 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.03 0.00 66 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.04 0.01 67 1 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 68 1 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 69 1 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.01 112 113 114 A A A Frequencies -- 1147.9758 1154.6212 1178.2820 Red. masses -- 3.7215 2.9322 3.3687 Frc consts -- 2.8896 2.3032 2.7556 IR Inten -- 24.0281 113.6170 123.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.04 -0.06 -0.04 -0.03 -0.01 -0.01 -0.01 2 6 0.05 -0.03 0.01 0.01 -0.02 0.14 0.01 -0.01 -0.02 3 6 -0.03 0.06 -0.03 -0.04 0.21 -0.09 0.00 -0.01 0.01 4 6 -0.01 -0.02 0.04 -0.04 -0.07 0.04 0.01 0.01 0.00 5 6 0.01 0.02 0.00 0.02 0.04 0.01 -0.01 -0.01 0.00 6 1 -0.03 0.08 -0.08 -0.11 0.35 -0.26 0.05 -0.02 -0.04 7 1 -0.09 -0.06 0.02 0.15 -0.14 0.02 -0.10 0.00 -0.01 8 1 0.10 0.15 0.38 0.10 0.13 0.34 0.01 0.04 0.08 9 1 0.17 0.00 0.00 -0.04 -0.01 0.25 0.03 -0.01 -0.05 10 8 0.05 0.02 -0.01 0.04 -0.01 -0.04 0.01 0.01 0.00 11 8 -0.02 0.04 -0.06 0.00 -0.01 -0.01 -0.02 -0.02 0.03 12 8 0.01 -0.04 0.00 0.03 -0.14 0.00 0.00 0.01 0.00 13 1 -0.03 0.06 0.01 -0.07 0.14 0.04 0.01 -0.02 0.00 14 8 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 15 1 0.01 0.10 0.00 0.04 0.32 0.01 -0.01 -0.05 0.00 16 6 0.01 0.00 -0.06 0.00 -0.01 -0.04 0.00 0.00 0.00 17 8 -0.07 -0.06 0.10 -0.04 -0.03 0.06 0.00 0.00 0.00 18 8 0.04 0.02 -0.03 0.03 0.01 -0.02 0.00 0.00 0.00 19 6 0.06 0.08 -0.01 0.03 0.05 0.00 0.01 0.00 0.00 20 1 0.01 -0.05 -0.07 -0.01 -0.06 -0.03 0.01 0.00 -0.02 21 1 -0.15 -0.19 0.11 -0.09 -0.13 0.07 -0.02 -0.02 0.02 22 1 0.11 0.13 -0.18 0.09 0.09 -0.12 0.00 0.01 -0.02 23 6 0.20 0.00 0.08 -0.09 0.01 -0.04 -0.08 0.03 -0.04 24 6 0.04 -0.05 0.05 0.00 0.01 -0.02 0.18 0.18 0.10 25 6 0.00 0.09 -0.09 -0.01 -0.04 0.06 -0.02 0.00 -0.13 26 6 0.06 -0.14 -0.01 -0.04 0.05 -0.01 0.02 -0.07 0.02 27 6 -0.14 -0.02 0.11 0.08 0.00 -0.04 0.03 0.09 -0.02 28 1 0.20 0.03 0.08 -0.13 0.03 -0.05 -0.03 -0.08 -0.04 29 1 0.03 0.09 -0.30 0.04 -0.03 0.21 0.14 0.01 -0.16 30 1 0.12 -0.27 -0.04 -0.12 0.21 0.04 -0.34 -0.02 0.03 31 1 -0.20 -0.04 0.19 0.15 -0.02 -0.16 0.01 -0.06 -0.14 32 1 0.03 0.08 0.12 0.01 -0.06 -0.06 0.17 0.23 0.14 33 8 -0.09 0.07 -0.08 0.04 -0.03 0.03 0.03 -0.15 0.02 34 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.14 -0.06 0.00 35 8 -0.03 -0.03 0.03 0.02 0.02 -0.02 -0.02 -0.02 0.04 36 1 -0.08 -0.11 0.13 0.03 0.04 -0.05 -0.05 -0.05 0.08 37 8 0.02 0.06 -0.01 0.00 -0.02 0.00 0.02 0.03 -0.01 38 1 0.02 0.07 -0.01 0.02 -0.01 0.02 -0.09 -0.08 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.03 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 0.02 41 8 -0.02 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 42 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.02 -0.07 43 1 0.09 0.03 0.00 -0.05 -0.02 0.00 0.37 -0.02 0.03 44 1 -0.08 0.01 0.02 0.05 -0.01 -0.01 -0.17 0.03 0.14 45 1 0.03 0.03 0.02 -0.02 -0.02 -0.01 -0.21 0.07 0.12 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.06 -0.02 51 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 52 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 53 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.04 -0.06 -0.06 54 1 -0.04 -0.02 0.01 0.02 0.01 0.00 0.03 0.06 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 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.03 -0.08 -0.06 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.04 -0.01 -0.03 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.30 0.08 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 0.07 69 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.09 -0.23 -0.01 115 116 117 A A A Frequencies -- 1180.0222 1184.2643 1190.0518 Red. masses -- 1.3030 1.3141 1.4487 Frc consts -- 1.0690 1.0859 1.2089 IR Inten -- 15.9501 4.8997 62.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.06 0.08 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.03 9 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.05 -0.04 -0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 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 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 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 -0.07 0.10 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.46 0.27 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.25 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.26 -0.37 23 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 24 6 -0.03 -0.03 -0.02 0.03 0.03 0.02 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 26 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 27 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 -0.03 28 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 -0.05 -0.03 29 1 -0.02 0.00 0.03 0.03 0.00 -0.02 -0.04 -0.01 0.03 30 1 0.05 0.01 0.00 -0.06 -0.01 0.00 0.02 0.02 -0.01 31 1 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.05 32 1 -0.03 -0.04 -0.02 0.04 0.04 0.03 -0.02 -0.02 -0.02 33 8 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 34 8 0.02 0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.03 37 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 39 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 0.01 40 8 0.01 0.00 0.00 0.00 0.02 -0.05 -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 0.02 0.01 -0.06 0.12 0.01 -0.02 -0.01 43 1 -0.08 0.01 -0.01 -0.50 0.21 -0.14 0.08 0.04 -0.01 44 1 0.02 0.00 -0.03 -0.26 0.07 -0.25 -0.14 0.02 0.02 45 1 0.06 -0.01 -0.03 0.70 0.03 -0.16 0.05 0.04 0.02 46 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 0.00 0.00 -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 -0.01 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 63 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.05 0.01 0.02 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 -0.12 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.07 0.72 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 68 1 0.23 -0.20 0.13 -0.01 0.02 0.00 0.00 0.00 0.00 69 1 0.26 -0.48 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1194.1145 1199.7269 1205.9922 Red. masses -- 1.5381 1.8120 1.3942 Frc consts -- 1.2922 1.5366 1.1947 IR Inten -- 23.0463 147.9213 12.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 -0.11 0.05 0.06 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.02 0.01 0.02 -0.01 0.10 -0.12 0.00 0.00 0.00 7 1 0.05 0.00 0.00 0.07 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.04 0.01 0.02 -0.13 0.08 0.19 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 11 8 0.02 0.00 -0.02 0.11 -0.01 -0.07 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.02 0.07 0.00 0.00 0.00 17 8 0.02 -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 -0.04 0.03 0.00 -0.09 -0.01 -0.06 0.00 0.00 0.00 20 1 -0.11 -0.17 0.15 -0.17 -0.19 0.44 0.00 0.00 0.01 21 1 0.12 -0.02 -0.06 0.47 0.27 -0.33 0.01 0.01 -0.01 22 1 0.17 0.06 -0.08 0.19 -0.05 0.18 0.00 0.00 0.01 23 6 -0.01 0.02 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 24 6 0.03 0.04 0.02 0.01 -0.01 0.01 -0.01 -0.01 0.00 25 6 -0.02 0.00 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 26 6 0.02 -0.03 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 27 6 -0.01 0.03 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 28 1 0.03 0.20 0.06 0.03 -0.07 0.01 0.00 0.00 0.00 29 1 0.05 0.01 -0.04 0.04 0.01 -0.06 -0.01 0.00 0.01 30 1 -0.03 -0.03 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 31 1 -0.06 -0.01 0.08 -0.06 -0.03 0.05 0.00 0.00 0.00 32 1 0.05 0.06 0.05 0.00 0.01 0.01 -0.01 -0.01 -0.01 33 8 0.01 -0.04 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 34 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 35 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 -0.02 -0.04 0.04 -0.01 -0.02 0.03 0.00 0.00 -0.01 37 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 38 1 -0.01 0.02 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 39 6 -0.03 -0.09 -0.05 0.01 0.03 0.01 0.00 0.00 0.00 40 8 0.05 -0.02 -0.01 -0.01 0.01 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 0.04 0.00 -0.04 -0.02 0.00 0.00 0.00 43 1 -0.42 -0.18 0.05 0.16 0.06 -0.01 0.00 0.00 0.00 44 1 0.66 -0.11 -0.10 -0.22 0.03 0.04 0.00 0.00 0.00 45 1 -0.17 -0.21 -0.13 0.05 0.08 0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 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 -0.10 52 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 53 1 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.04 -0.02 -0.01 54 1 0.00 0.01 0.01 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 0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 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 0.02 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 0.05 0.01 -0.13 67 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.06 -0.19 0.28 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.70 0.20 69 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.14 -0.51 0.09 121 122 123 A A A Frequencies -- 1212.1129 1238.3534 1238.9389 Red. masses -- 1.8368 1.2974 1.3462 Frc consts -- 1.5900 1.1722 1.2174 IR Inten -- 61.3075 57.0073 15.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.05 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 2 6 0.12 -0.06 -0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.03 3 6 -0.05 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.01 4 6 0.02 0.02 0.04 0.00 0.00 0.01 -0.01 -0.01 0.02 5 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 0.01 0.02 -0.01 6 1 0.12 -0.04 -0.13 -0.04 -0.02 0.09 -0.13 -0.05 0.24 7 1 -0.32 -0.01 -0.01 0.11 0.02 0.03 0.37 0.05 0.08 8 1 0.04 0.15 0.30 0.01 0.00 0.02 0.04 -0.01 0.04 9 1 0.29 -0.04 -0.17 -0.01 -0.01 0.00 -0.02 -0.02 0.01 10 8 0.04 0.03 0.01 0.01 0.01 0.00 0.02 0.02 0.01 11 8 -0.11 0.02 0.05 -0.01 0.00 0.00 -0.03 0.01 0.01 12 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 1 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 -0.07 -0.01 14 8 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 15 1 -0.03 -0.25 -0.01 0.02 0.14 0.01 0.05 0.44 0.03 16 6 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.04 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 19 6 -0.03 -0.03 -0.08 0.00 0.00 -0.01 0.00 -0.01 -0.04 20 1 -0.02 0.04 0.25 0.00 0.01 0.03 0.00 0.02 0.10 21 1 0.30 0.31 -0.26 0.03 0.04 -0.03 0.09 0.10 -0.09 22 1 -0.04 -0.14 0.30 -0.01 -0.02 0.04 -0.02 -0.06 0.13 23 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 24 6 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.04 0.00 25 6 -0.01 0.00 0.02 0.02 0.00 0.00 0.05 0.00 0.01 26 6 0.01 0.01 -0.02 0.00 0.01 0.00 -0.01 0.03 0.00 27 6 0.02 0.01 -0.02 0.00 -0.02 0.00 0.01 -0.06 0.00 28 1 -0.04 0.00 -0.03 0.00 0.04 0.01 -0.01 0.11 0.01 29 1 0.02 0.00 0.10 -0.12 -0.01 -0.07 -0.35 -0.04 -0.18 30 1 -0.03 0.10 0.00 0.03 -0.09 -0.03 0.08 -0.25 -0.07 31 1 0.06 -0.03 -0.13 0.01 0.06 0.07 0.03 0.16 0.18 32 1 0.00 -0.03 -0.01 -0.02 0.04 0.00 -0.06 0.06 -0.02 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 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 0.00 0.00 0.01 36 1 0.01 0.01 -0.01 0.01 0.02 -0.03 0.04 0.08 -0.10 37 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.02 0.01 0.02 -0.03 -0.06 -0.01 -0.09 -0.16 -0.03 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.09 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.12 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 -0.02 -0.04 -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 0.01 0.01 -0.01 48 6 0.00 0.00 0.00 -0.02 0.10 0.00 0.01 -0.03 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 0.01 -0.01 -0.01 51 1 0.00 0.00 -0.01 0.06 -0.05 0.03 -0.02 0.02 0.02 52 1 0.00 0.00 0.00 0.08 0.20 0.00 -0.07 -0.07 -0.03 53 1 0.00 0.00 0.00 -0.14 -0.01 0.07 0.08 -0.01 -0.05 54 1 -0.01 0.00 0.00 -0.03 -0.01 -0.08 0.05 0.02 0.06 55 1 0.00 0.00 0.00 0.31 -0.08 0.53 -0.10 0.03 -0.17 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.01 58 1 0.00 0.00 0.00 -0.52 -0.37 -0.05 0.18 0.12 0.01 59 8 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.01 60 1 0.00 0.00 0.00 -0.01 0.07 -0.01 0.00 0.01 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 0.04 0.03 0.01 -0.05 -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 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 68 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 69 1 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 124 125 126 A A A Frequencies -- 1243.3114 1244.8780 1256.0516 Red. masses -- 1.1377 1.3156 1.2497 Frc consts -- 1.0362 1.2012 1.1616 IR Inten -- 47.0352 31.8247 21.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.05 0.01 0.01 0.02 -0.04 0.00 0.00 0.00 3 6 0.03 0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 6 1 -0.07 -0.25 0.57 -0.06 0.03 -0.03 0.00 0.01 -0.01 7 1 0.08 0.06 0.04 0.37 0.01 0.06 -0.02 0.00 0.00 8 1 0.00 -0.01 -0.01 0.03 -0.03 -0.01 0.00 0.00 0.01 9 1 -0.11 -0.13 -0.16 0.10 0.07 0.01 -0.01 0.00 0.01 10 8 0.01 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 12 8 0.01 -0.02 -0.03 -0.01 0.04 0.02 0.00 0.00 0.00 13 1 -0.20 0.62 0.03 0.13 -0.40 -0.03 0.00 0.01 0.00 14 8 -0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 15 1 0.01 0.07 0.00 0.05 0.47 0.03 0.00 -0.03 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.00 21 1 0.03 0.04 -0.03 0.03 0.04 -0.03 0.00 0.00 0.00 22 1 -0.02 -0.03 0.06 -0.02 -0.03 0.06 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 -0.01 24 6 0.01 -0.01 0.00 0.01 -0.04 0.00 0.01 0.02 0.00 25 6 -0.03 0.00 -0.01 -0.06 0.00 -0.01 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 27 6 0.00 0.02 -0.01 -0.01 0.07 -0.02 0.00 -0.02 0.00 28 1 0.00 -0.01 0.00 0.02 -0.10 -0.01 0.00 0.05 0.01 29 1 0.19 0.02 0.08 0.38 0.04 0.18 -0.05 -0.01 -0.07 30 1 -0.04 0.13 0.04 -0.07 0.25 0.07 0.02 -0.04 -0.01 31 1 0.01 -0.02 -0.08 -0.02 -0.15 -0.21 0.01 0.06 0.07 32 1 0.04 -0.04 0.01 0.06 -0.07 0.01 -0.01 0.05 0.00 33 8 0.00 0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.02 -0.05 0.06 -0.04 -0.08 0.10 0.00 0.00 0.02 37 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.05 0.10 0.01 0.10 0.16 0.04 -0.02 -0.03 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 44 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 -0.04 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 0.01 49 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.02 51 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.06 -0.08 0.05 52 1 0.02 0.00 0.01 0.06 0.00 0.04 0.44 -0.05 0.29 53 1 -0.02 0.01 0.01 -0.05 0.03 0.04 -0.26 0.32 0.33 54 1 -0.02 -0.01 -0.02 -0.04 -0.02 -0.05 -0.10 -0.08 -0.38 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.13 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 1 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.04 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 60 1 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.32 0.03 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 62 1 -0.01 0.02 0.00 -0.01 0.04 0.01 0.11 0.23 0.18 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 67 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 127 128 129 A A A Frequencies -- 1268.6143 1296.7275 1300.2713 Red. masses -- 1.2201 1.2085 2.3322 Frc consts -- 1.1569 1.1973 2.3231 IR Inten -- 7.2202 88.7992 181.8996 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 0.01 0.02 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 6 1 0.00 0.02 -0.04 0.01 -0.01 0.00 -0.10 0.09 0.03 7 1 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.08 0.08 0.01 8 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.06 -0.14 9 1 0.05 0.02 0.00 0.01 0.00 -0.01 -0.02 0.02 0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 -0.01 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 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.10 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.07 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.04 0.11 23 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.05 0.01 24 6 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 25 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 26 6 0.01 -0.04 0.04 0.00 -0.01 0.00 -0.05 -0.04 0.03 27 6 -0.03 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.05 28 1 -0.05 0.45 0.07 0.01 -0.02 0.00 0.13 -0.43 -0.05 29 1 0.12 0.01 -0.06 -0.04 0.00 0.04 -0.01 0.01 -0.25 30 1 0.20 0.39 0.14 0.00 0.03 0.01 0.17 0.24 0.10 31 1 0.13 0.52 0.28 0.01 0.03 0.00 0.10 0.24 0.07 32 1 0.04 -0.03 0.01 0.02 -0.05 0.00 -0.01 0.00 -0.01 33 8 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.01 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 -0.04 -0.07 0.09 0.01 0.02 -0.05 -0.01 -0.02 0.03 37 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 0.17 0.27 0.07 0.02 0.03 0.00 0.16 0.27 0.05 39 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.07 0.15 0.11 40 8 0.03 0.03 0.02 0.00 0.00 0.00 -0.11 -0.11 -0.06 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 42 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.08 0.06 0.03 43 1 0.11 0.04 0.00 -0.02 0.00 0.00 -0.38 -0.14 -0.01 44 1 -0.10 0.01 0.02 0.01 0.00 0.00 0.15 0.03 -0.05 45 1 0.04 0.06 0.02 0.01 0.00 0.00 -0.14 -0.18 -0.06 46 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.06 0.05 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 -0.04 -0.06 0.00 0.01 0.01 51 1 0.00 0.00 0.01 -0.01 0.07 0.25 0.02 -0.02 -0.01 52 1 -0.03 0.00 -0.02 0.44 0.09 0.18 -0.03 -0.01 -0.01 53 1 0.01 -0.03 -0.02 0.13 -0.10 -0.12 0.00 -0.01 -0.01 54 1 0.01 0.01 0.02 -0.09 0.00 0.42 0.01 0.00 -0.03 55 1 -0.01 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.07 -0.06 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 60 1 0.00 0.02 0.00 -0.01 -0.48 0.03 0.00 0.03 0.00 61 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 62 1 -0.02 0.00 -0.01 -0.11 -0.34 -0.21 0.00 0.01 0.00 63 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.02 64 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 67 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.02 -0.01 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 0.04 -0.01 130 131 132 A A A Frequencies -- 1300.8016 1318.3331 1322.2042 Red. masses -- 2.1965 1.3003 1.2717 Frc consts -- 2.1898 1.3315 1.3098 IR Inten -- 360.8167 18.3753 60.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.05 2 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 -0.03 3 6 -0.07 0.00 0.03 0.00 0.00 0.00 0.06 -0.01 -0.03 4 6 0.04 0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 -0.05 -0.04 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.03 6 1 0.30 -0.27 -0.03 0.00 0.00 0.00 -0.36 0.27 0.07 7 1 0.26 -0.21 -0.02 0.00 -0.01 0.00 -0.17 0.63 0.23 8 1 0.06 0.17 0.39 0.00 0.00 0.00 0.06 0.09 0.24 9 1 0.07 -0.04 -0.18 0.01 0.00 0.00 -0.23 -0.04 0.12 10 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.04 0.09 0.01 0.00 0.00 0.00 0.02 -0.04 -0.01 14 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 15 1 0.04 0.33 0.01 0.00 0.00 0.00 -0.01 -0.07 0.02 16 6 0.03 0.07 0.18 0.00 0.00 0.00 0.01 0.03 0.07 17 8 0.02 -0.01 -0.13 0.00 0.00 0.00 0.01 -0.01 -0.04 18 8 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 -0.02 -0.01 0.08 0.00 0.00 0.00 -0.01 -0.01 0.02 20 1 0.00 0.01 -0.20 0.00 0.00 0.00 0.00 0.01 -0.07 21 1 -0.02 -0.06 0.08 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.09 0.11 -0.28 0.00 0.00 0.00 0.03 0.04 -0.09 23 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 26 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.03 0.00 27 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 28 1 -0.01 -0.10 -0.03 0.02 -0.02 0.00 0.08 -0.04 0.03 29 1 -0.08 0.00 -0.10 0.04 0.01 -0.01 0.21 0.01 -0.03 30 1 0.06 0.13 0.05 0.03 -0.01 -0.01 0.09 -0.03 -0.02 31 1 0.06 0.12 0.03 0.01 -0.01 -0.01 -0.08 0.00 0.16 32 1 -0.01 0.02 0.00 0.06 -0.05 0.02 0.04 -0.02 0.01 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.00 0.01 0.01 -0.04 -0.07 0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.08 0.12 0.03 0.00 -0.01 0.00 -0.04 -0.09 -0.01 39 6 0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.12 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 44 1 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 45 1 -0.04 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.03 0.01 -0.13 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 -0.06 -0.02 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 51 1 0.01 -0.01 -0.01 0.17 -0.02 0.76 0.00 0.00 0.00 52 1 -0.03 -0.01 -0.01 -0.23 -0.15 -0.04 0.00 0.00 0.00 53 1 -0.01 0.01 0.01 -0.12 0.12 0.16 -0.01 -0.03 -0.02 54 1 0.01 0.00 -0.04 -0.24 -0.08 0.31 -0.02 -0.01 0.01 55 1 -0.01 0.00 0.00 0.01 0.02 -0.08 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 60 1 0.00 0.03 0.00 0.01 0.15 -0.01 0.00 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.01 0.02 0.01 0.05 0.15 0.09 -0.02 0.00 -0.02 63 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1328.0490 1331.3297 1336.7308 Red. masses -- 1.2772 3.4135 1.4487 Frc consts -- 1.3273 3.5647 1.5252 IR Inten -- 3.7843 248.4958 179.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 0.00 0.00 -0.10 -0.03 0.02 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.04 0.00 -0.03 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.03 0.02 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.01 6 1 0.15 -0.11 -0.04 0.01 0.00 -0.01 -0.29 0.16 0.17 7 1 0.08 -0.24 -0.08 0.00 0.04 0.01 -0.13 -0.13 -0.05 8 1 -0.01 0.02 0.02 0.00 0.01 0.03 -0.03 -0.13 -0.26 9 1 -0.06 -0.03 -0.02 -0.03 -0.01 0.00 0.37 0.18 0.18 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 16 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 0.03 0.07 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 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 0.00 -0.01 0.00 0.03 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.07 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 22 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.03 -0.08 23 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.00 24 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 25 6 -0.03 -0.02 0.01 -0.01 0.00 -0.01 0.03 0.01 0.02 26 6 -0.02 0.12 -0.01 0.03 -0.01 0.00 -0.06 0.00 0.00 27 6 0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 28 1 -0.02 0.01 -0.01 -0.06 0.09 -0.01 -0.36 0.09 -0.15 29 1 0.61 0.04 -0.28 -0.07 0.00 0.16 0.05 0.01 -0.27 30 1 0.35 -0.22 -0.11 -0.11 -0.01 0.00 0.20 -0.02 -0.01 31 1 -0.01 -0.01 0.08 -0.01 0.02 0.02 0.08 -0.13 -0.28 32 1 0.04 0.08 0.07 0.00 -0.03 -0.01 -0.09 0.24 0.07 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 -0.12 -0.21 0.24 0.03 0.05 -0.06 -0.01 -0.02 0.03 37 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 -0.12 -0.23 -0.02 -0.02 -0.04 -0.01 0.08 0.13 0.03 39 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 1 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 46 6 0.01 0.00 -0.01 0.07 -0.02 -0.10 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.01 -0.03 -0.06 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 51 1 0.01 0.00 -0.03 0.18 -0.13 -0.27 0.01 0.00 0.02 52 1 0.01 -0.01 0.01 0.01 0.10 -0.06 0.01 0.01 0.00 53 1 -0.03 -0.10 -0.06 0.07 0.24 0.22 0.01 0.01 0.01 54 1 -0.02 0.00 0.02 -0.13 -0.02 0.11 0.07 0.04 0.02 55 1 0.01 0.00 0.00 0.02 0.02 -0.03 0.01 0.00 0.00 56 8 0.00 0.00 0.00 -0.02 0.02 0.02 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 -0.02 -0.01 0.00 0.00 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 -0.03 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 61 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 62 1 -0.05 0.00 -0.04 0.11 0.27 0.19 0.00 0.02 0.01 63 6 -0.01 -0.01 0.02 -0.13 -0.13 0.29 0.00 -0.01 0.01 64 8 0.00 0.01 -0.01 0.04 0.15 -0.14 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 66 6 0.00 -0.01 0.00 -0.01 -0.11 0.05 0.00 -0.01 0.00 67 1 0.01 0.02 -0.01 0.11 0.25 -0.15 0.01 0.01 -0.01 68 1 -0.01 0.00 0.00 -0.10 0.02 0.02 -0.01 0.00 0.00 69 1 0.00 0.03 -0.01 0.05 0.45 -0.12 0.00 0.02 -0.01 136 137 138 A A A Frequencies -- 1339.2564 1341.5889 1346.6497 Red. masses -- 1.3591 1.6120 1.3192 Frc consts -- 1.4362 1.7095 1.4095 IR Inten -- 67.3853 50.8811 28.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.01 -0.05 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.01 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.05 0.04 0.01 0.03 0.02 0.00 0.01 0.01 5 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.16 0.05 0.15 -0.14 0.06 0.11 -0.01 0.00 0.02 7 1 -0.04 -0.39 -0.13 -0.04 -0.23 -0.08 0.00 -0.06 -0.02 8 1 -0.03 -0.06 -0.16 -0.02 -0.06 -0.12 0.00 0.00 0.00 9 1 0.05 0.07 0.21 0.04 0.07 0.16 -0.04 0.00 0.03 10 8 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 8 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 6 0.01 0.02 0.04 0.01 0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.00 -0.03 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 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.01 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.02 0.02 -0.05 0.03 0.02 -0.04 0.00 0.00 0.00 23 6 -0.09 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 25 6 0.00 0.00 0.01 -0.05 -0.02 -0.06 -0.02 0.00 -0.01 26 6 0.01 -0.01 -0.01 0.11 0.05 0.00 0.01 0.01 0.00 27 6 0.04 0.01 0.01 -0.07 -0.07 -0.03 0.00 -0.01 -0.01 28 1 0.66 -0.16 0.28 -0.26 0.12 -0.12 0.01 -0.01 0.00 29 1 0.00 0.00 -0.04 0.08 -0.01 0.50 0.08 0.01 0.05 30 1 -0.03 0.03 0.01 -0.27 -0.12 -0.04 0.02 -0.02 -0.01 31 1 -0.08 0.00 0.23 0.11 0.31 0.04 0.00 0.04 0.04 32 1 0.05 -0.18 -0.08 0.12 -0.19 -0.01 0.09 -0.01 0.05 33 8 0.00 0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 -0.02 -0.03 0.03 0.01 0.03 -0.03 0.01 0.02 -0.01 37 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 38 1 -0.01 -0.03 0.00 -0.18 -0.32 -0.05 -0.03 -0.05 -0.01 39 6 -0.01 -0.02 0.00 0.02 0.06 0.02 0.00 0.01 0.01 40 8 0.01 0.01 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.00 43 1 0.04 0.01 0.00 -0.10 -0.04 0.00 -0.04 0.00 -0.01 44 1 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 45 1 0.01 0.01 0.00 -0.04 -0.05 -0.01 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 49 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.06 0.01 50 6 0.01 0.00 0.00 0.02 0.01 0.02 -0.04 -0.01 -0.09 51 1 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.09 0.10 -0.01 52 1 0.00 0.00 0.00 -0.02 -0.04 0.02 0.13 0.38 -0.16 53 1 -0.01 -0.01 -0.01 -0.03 -0.06 -0.05 0.23 0.38 0.28 54 1 -0.05 -0.02 -0.01 -0.14 -0.07 -0.05 0.32 0.23 0.38 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 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 -0.01 60 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.08 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 -0.06 -0.04 0.11 0.29 0.20 63 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.02 0.01 -0.04 64 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 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 0.01 0.00 0.00 0.01 0.00 67 1 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.01 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 69 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.06 0.02 139 140 141 A A A Frequencies -- 1358.2230 1358.9372 1362.6244 Red. masses -- 1.2962 1.2760 1.3305 Frc consts -- 1.4089 1.3883 1.4555 IR Inten -- 6.3503 50.8323 4.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.05 -0.01 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.04 -0.06 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.01 0.15 -0.03 -0.13 -0.01 0.00 0.00 7 1 0.00 -0.05 -0.01 -0.04 0.42 0.11 0.00 -0.02 0.00 8 1 0.00 0.01 0.02 -0.02 -0.09 -0.15 0.00 0.01 0.01 9 1 -0.06 -0.02 0.01 0.57 0.17 -0.09 -0.02 -0.01 0.00 10 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.04 0.13 0.01 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.02 0.15 0.03 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 24 6 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 25 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.03 -0.03 0.04 0.00 0.00 0.00 28 1 -0.01 0.04 0.01 0.29 0.02 0.13 -0.02 -0.02 -0.01 29 1 0.00 -0.01 0.08 0.06 0.00 -0.04 0.02 0.01 -0.02 30 1 0.03 -0.02 -0.01 -0.03 -0.12 -0.05 0.08 0.00 0.00 31 1 -0.03 -0.03 0.02 0.23 0.16 -0.21 -0.01 -0.03 0.00 32 1 0.11 -0.16 -0.02 0.09 -0.17 -0.05 0.01 -0.01 0.01 33 8 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 -0.03 0.00 -0.01 -0.01 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 0.00 0.00 -0.01 -0.02 -0.03 0.04 0.01 0.02 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.07 -0.10 -0.02 0.01 0.02 0.01 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 44 1 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.01 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.04 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 48 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.02 49 6 -0.01 0.04 0.00 -0.01 0.00 0.00 -0.09 0.02 -0.01 50 6 -0.09 -0.03 0.07 0.00 0.00 0.00 0.08 0.00 0.08 51 1 0.16 -0.06 0.35 0.02 -0.01 0.00 0.16 -0.15 0.08 52 1 0.04 0.00 0.01 0.02 0.05 -0.02 0.18 0.55 -0.22 53 1 0.17 -0.06 -0.14 0.04 0.00 -0.01 0.46 0.08 -0.11 54 1 0.70 0.23 -0.39 0.04 0.01 -0.03 -0.33 -0.24 -0.29 55 1 0.10 0.02 -0.03 0.00 0.00 0.01 -0.10 0.00 0.10 56 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 60 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 61 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 62 1 -0.02 -0.03 -0.03 0.00 0.01 0.01 0.01 -0.08 -0.03 63 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 64 8 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 68 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 69 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 142 143 144 A A A Frequencies -- 1386.9829 1388.5954 1400.5838 Red. masses -- 1.3751 1.4317 1.3458 Frc consts -- 1.5586 1.6265 1.5554 IR Inten -- 4.6653 35.4083 13.4629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 0.01 2 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.02 0.00 -0.02 3 6 -0.05 0.04 0.03 -0.04 0.03 0.02 -0.03 0.02 0.00 4 6 0.05 -0.03 -0.02 0.04 -0.02 -0.02 0.03 -0.01 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.18 -0.14 -0.02 0.15 -0.10 -0.02 0.09 -0.08 0.00 7 1 -0.08 0.15 0.03 -0.06 0.12 0.02 -0.07 0.06 0.01 8 1 -0.03 -0.08 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 -0.10 9 1 0.05 0.09 0.24 0.04 0.06 0.18 -0.11 0.00 0.11 10 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 8 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 12 8 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 0.07 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 14 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 15 1 0.02 0.14 0.01 0.01 0.11 0.01 0.01 0.07 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.04 -0.01 0.01 -0.03 0.01 0.03 0.03 0.03 24 6 0.01 -0.06 -0.04 0.00 0.03 0.05 -0.01 0.03 0.01 25 6 -0.01 0.01 0.03 -0.02 0.00 -0.10 0.01 -0.02 0.02 26 6 0.05 -0.01 0.00 -0.07 0.01 0.03 0.01 -0.01 0.00 27 6 0.04 0.02 -0.04 0.06 0.02 -0.02 0.00 -0.01 -0.03 28 1 -0.02 0.09 0.02 -0.12 0.05 -0.03 -0.15 -0.15 -0.10 29 1 0.05 0.02 0.05 -0.02 0.00 0.31 -0.05 -0.02 -0.11 30 1 -0.30 0.06 0.03 0.56 -0.06 0.00 -0.08 0.06 0.02 31 1 -0.27 -0.08 0.41 -0.25 -0.24 0.25 -0.06 0.00 0.08 32 1 -0.30 0.51 0.10 0.11 -0.27 -0.06 0.09 -0.24 -0.10 33 8 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 35 8 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.01 36 1 -0.04 -0.07 0.09 0.10 0.17 -0.20 -0.04 -0.07 0.08 37 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.03 -0.04 -0.01 0.06 0.07 0.02 0.01 0.00 0.00 39 6 0.01 0.03 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.01 40 8 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.03 0.02 0.00 44 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 45 1 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 46 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.04 0.03 0.03 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 48 6 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 -0.07 0.04 49 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.07 0.02 -0.01 50 6 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.03 51 1 -0.01 0.03 0.10 -0.05 0.02 -0.07 0.40 -0.33 -0.07 52 1 0.01 0.05 -0.03 -0.02 -0.12 0.06 -0.01 0.36 -0.19 53 1 0.04 0.00 -0.02 0.02 0.05 0.03 -0.40 -0.12 0.01 54 1 0.06 0.01 -0.03 -0.08 -0.02 0.01 0.07 0.06 0.14 55 1 0.00 0.00 0.00 0.03 -0.01 0.02 -0.18 0.02 -0.19 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 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 0.00 0.00 0.00 -0.05 -0.03 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 60 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.02 -0.01 -0.02 0.03 -0.03 0.01 -0.04 -0.06 -0.06 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 145 146 147 A A A Frequencies -- 1401.5125 1408.1308 1411.9152 Red. masses -- 1.6916 1.2402 1.3016 Frc consts -- 1.9576 1.4488 1.5288 IR Inten -- 33.2308 17.4341 20.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 2 6 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 3 6 0.04 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.04 0.02 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 0.11 0.01 -0.03 0.03 0.00 0.02 -0.01 -0.02 7 1 0.10 -0.09 -0.01 0.03 -0.02 0.00 -0.05 0.01 0.00 8 1 0.03 0.08 0.15 0.01 0.02 0.04 -0.01 -0.03 -0.06 9 1 0.18 0.02 -0.15 0.08 0.02 -0.03 -0.11 -0.04 -0.01 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.10 -0.01 0.00 -0.03 0.00 0.01 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.14 -0.05 -0.03 0.03 0.00 0.02 -0.05 -0.01 24 6 0.02 -0.01 0.03 -0.01 -0.06 -0.04 0.00 0.05 0.03 25 6 0.00 -0.01 -0.03 -0.01 0.03 -0.04 0.00 -0.03 0.05 26 6 -0.02 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 27 6 0.02 0.05 0.05 0.00 -0.02 0.00 0.00 0.02 0.00 28 1 0.14 0.55 0.19 0.12 -0.11 0.03 -0.10 0.18 0.00 29 1 -0.03 -0.01 0.13 0.05 0.04 0.21 -0.02 -0.03 -0.25 30 1 0.12 -0.12 -0.04 0.11 -0.04 0.00 -0.15 0.05 0.00 31 1 -0.04 -0.18 -0.08 0.06 0.08 -0.01 -0.06 -0.08 0.00 32 1 -0.28 0.06 -0.14 0.14 0.36 0.33 -0.14 -0.30 -0.29 33 8 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 34 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 35 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 36 1 0.00 0.01 0.01 0.08 0.14 -0.16 -0.08 -0.13 0.16 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 39 6 0.03 0.10 0.02 0.00 -0.02 0.00 0.01 0.03 0.00 40 8 -0.03 -0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 41 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 -0.11 -0.04 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 44 1 -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.07 -0.06 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 46 6 -0.02 0.01 0.01 -0.05 0.03 0.04 -0.03 0.01 0.03 47 6 0.02 0.00 0.02 -0.02 -0.01 -0.01 -0.06 0.00 -0.04 48 6 -0.02 -0.04 0.02 0.01 0.01 0.00 0.03 0.03 0.00 49 6 0.04 0.01 -0.02 0.00 0.00 -0.01 -0.04 -0.02 0.00 50 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 51 1 0.17 -0.14 -0.01 0.43 -0.38 -0.14 0.18 -0.17 -0.10 52 1 -0.01 0.22 -0.12 -0.04 -0.09 0.03 -0.04 -0.16 0.07 53 1 -0.23 -0.02 0.03 0.01 0.03 0.01 0.19 0.10 0.03 54 1 0.01 0.02 0.09 0.04 0.02 0.07 -0.07 -0.03 0.06 55 1 -0.14 0.01 -0.11 0.42 0.05 -0.12 0.60 0.06 -0.02 56 8 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.03 0.01 57 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 58 1 -0.04 -0.02 0.00 0.08 0.05 0.00 0.14 0.09 0.01 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.08 -0.05 0.00 -0.04 -0.02 0.00 0.04 0.02 63 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 65 8 0.00 0.00 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 0.01 0.00 67 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 69 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.02 0.01 148 149 150 A A A Frequencies -- 1413.0569 1420.8699 1421.8447 Red. masses -- 1.3952 1.3817 1.4917 Frc consts -- 1.6413 1.6435 1.7768 IR Inten -- 26.9420 6.1943 40.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.05 0.02 -0.01 0.09 0.03 -0.01 2 6 -0.04 -0.03 -0.08 -0.03 0.00 0.00 -0.03 -0.01 -0.01 3 6 0.00 0.07 -0.03 0.02 -0.03 0.03 0.02 -0.04 0.06 4 6 -0.09 -0.01 0.00 0.02 0.02 0.01 0.06 0.04 0.02 5 6 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.04 -0.03 -0.02 6 1 0.18 -0.28 0.30 -0.15 0.18 -0.06 -0.26 0.29 -0.10 7 1 0.22 0.07 0.06 0.00 -0.08 -0.02 -0.06 -0.14 -0.05 8 1 0.06 0.13 0.27 0.00 0.05 0.10 0.00 0.08 0.17 9 1 0.27 0.28 0.57 0.24 0.08 -0.04 0.33 0.14 0.03 10 8 -0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.04 -0.02 0.01 11 8 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 12 8 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 13 1 0.04 -0.10 0.00 -0.04 0.13 0.00 -0.07 0.24 0.01 14 8 0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 15 1 -0.03 -0.29 -0.02 0.01 0.07 0.01 0.02 0.19 0.02 16 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 21 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.02 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.03 23 6 0.01 0.01 0.01 0.00 0.05 0.02 0.01 0.01 0.02 24 6 0.00 0.01 0.01 0.03 0.00 0.03 0.00 0.01 0.01 25 6 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.01 26 6 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.02 27 6 -0.01 0.00 0.00 0.01 -0.02 -0.03 0.02 0.00 -0.04 28 1 -0.04 -0.02 -0.02 -0.05 -0.21 -0.07 -0.11 -0.10 -0.06 29 1 -0.01 -0.01 -0.05 0.03 -0.01 0.10 0.01 -0.01 -0.04 30 1 -0.07 -0.04 0.00 0.02 -0.03 0.01 -0.14 -0.05 0.01 31 1 0.01 0.00 -0.03 -0.07 0.03 0.16 -0.16 -0.04 0.24 32 1 0.01 -0.09 -0.05 -0.23 0.01 -0.15 0.02 -0.09 -0.05 33 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 36 1 -0.02 -0.03 0.03 -0.02 -0.03 0.03 -0.03 -0.05 0.06 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.00 0.06 -0.01 0.01 0.03 0.00 0.03 0.08 0.00 39 6 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.00 0.04 0.02 0.00 0.01 0.01 0.00 44 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.01 45 1 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.02 0.01 46 6 0.00 0.00 0.00 0.05 -0.03 -0.01 -0.04 0.03 0.01 47 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.03 -0.01 -0.02 48 6 0.00 0.00 0.00 -0.04 -0.05 0.01 0.04 0.04 0.00 49 6 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.03 -0.01 0.01 50 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 51 1 0.01 -0.01 -0.01 -0.25 0.22 0.07 0.21 -0.17 -0.05 52 1 0.00 -0.02 0.01 0.04 0.28 -0.13 -0.05 -0.22 0.10 53 1 0.02 0.01 0.00 -0.13 0.03 0.05 0.12 0.01 -0.02 54 1 -0.01 0.00 0.01 0.00 0.01 -0.04 0.01 0.00 0.04 55 1 0.06 0.00 0.00 0.46 0.11 -0.27 -0.30 -0.08 0.21 56 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 57 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 58 1 0.02 0.01 0.00 0.08 0.06 0.01 -0.05 -0.04 -0.01 59 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 60 1 0.00 0.00 0.00 0.02 0.25 -0.04 -0.02 -0.21 0.03 61 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 62 1 0.00 0.01 0.01 -0.03 -0.10 -0.06 0.01 0.08 0.04 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 0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 151 152 153 A A A Frequencies -- 1426.2774 1431.5262 1442.7722 Red. masses -- 1.4851 1.4991 1.4795 Frc consts -- 1.7800 1.8100 1.8145 IR Inten -- 50.6893 8.2802 50.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.05 0.02 0.01 0.00 0.00 0.00 2 6 0.02 0.00 -0.04 0.04 0.00 -0.07 0.00 0.00 0.00 3 6 -0.02 0.00 0.02 -0.04 0.02 0.01 0.00 0.00 0.00 4 6 0.07 0.02 0.01 0.10 0.02 0.02 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.08 0.07 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 7 1 -0.15 -0.05 -0.03 -0.27 -0.04 -0.04 0.01 0.00 0.00 8 1 -0.02 0.02 0.05 -0.02 0.02 0.05 0.00 0.00 0.00 9 1 -0.05 0.05 0.22 -0.25 0.03 0.38 0.02 0.00 -0.01 10 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.03 0.10 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 14 8 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.02 0.19 0.02 0.03 0.27 0.02 0.00 -0.01 0.00 16 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 23 6 0.00 -0.07 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 24 6 -0.07 0.00 -0.07 0.03 -0.01 0.03 0.00 0.00 0.00 25 6 0.04 0.02 0.04 -0.02 0.01 -0.01 -0.01 0.00 0.01 26 6 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.00 0.00 27 6 0.00 0.03 0.02 -0.05 0.00 0.05 0.00 0.00 0.00 28 1 0.00 0.23 0.05 0.13 0.02 0.05 -0.01 0.00 0.00 29 1 -0.06 0.01 -0.17 0.00 0.01 0.04 0.05 0.01 -0.06 30 1 -0.10 -0.01 0.00 0.26 0.19 0.00 -0.03 0.01 0.00 31 1 -0.01 -0.08 -0.08 0.26 0.11 -0.37 -0.01 0.00 0.03 32 1 0.62 -0.09 0.35 -0.33 0.12 -0.14 0.00 -0.01 -0.01 33 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.04 -0.07 0.03 0.05 -0.05 0.01 0.02 -0.04 37 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 38 1 0.00 0.04 0.00 -0.10 -0.21 -0.02 -0.01 -0.01 0.00 39 6 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 44 1 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 1 -0.03 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 46 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 47 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.11 48 6 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.13 0.01 -0.03 49 6 0.01 0.01 0.02 0.01 0.00 -0.02 0.06 0.00 0.00 50 6 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 51 1 -0.15 0.12 0.00 0.04 -0.03 0.01 0.10 -0.06 0.00 52 1 0.07 0.14 -0.04 -0.03 -0.04 0.01 0.27 -0.01 0.20 53 1 -0.10 -0.15 -0.07 0.04 0.12 0.07 0.01 0.10 0.09 54 1 -0.06 -0.01 -0.02 0.03 0.01 0.00 0.07 0.06 0.12 55 1 0.17 0.04 -0.11 -0.06 -0.01 0.01 -0.14 -0.08 0.50 56 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 57 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 58 1 0.04 0.03 0.01 -0.02 -0.01 0.00 0.34 0.23 0.04 59 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 60 1 0.01 0.15 -0.02 0.00 -0.01 0.00 0.03 0.54 -0.06 61 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 62 1 0.02 0.07 0.04 -0.02 -0.11 -0.05 -0.06 -0.19 -0.11 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 68 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.05 0.02 69 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 154 155 156 A A A Frequencies -- 1450.4033 1457.3380 1462.7174 Red. masses -- 1.3807 1.2864 1.5543 Frc consts -- 1.7113 1.6098 1.9594 IR Inten -- 24.5594 59.0670 49.5515 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 0.00 0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.02 -0.02 0.01 -0.07 0.07 0.00 -0.01 0.01 7 1 0.05 0.00 0.00 -0.17 0.00 -0.01 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 1 0.05 0.01 -0.03 -0.17 -0.06 0.05 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 0.03 -0.08 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 0.00 0.01 0.10 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 23 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 24 6 -0.02 0.01 -0.02 0.00 0.00 0.01 0.02 0.00 0.02 25 6 -0.03 0.01 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.02 26 6 0.02 -0.01 -0.01 -0.01 0.07 0.08 -0.01 0.00 -0.01 27 6 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.00 0.00 0.00 28 1 -0.04 0.03 -0.01 0.07 0.03 0.04 0.01 -0.02 0.00 29 1 0.14 0.03 -0.24 0.07 -0.01 0.09 -0.08 -0.02 0.10 30 1 -0.10 0.05 0.01 -0.27 -0.56 -0.07 0.05 0.02 0.00 31 1 -0.05 -0.01 0.08 0.11 0.05 -0.10 0.01 0.00 -0.02 32 1 0.10 -0.07 0.01 -0.07 0.01 -0.03 -0.11 0.03 -0.05 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 36 1 0.07 0.11 -0.16 -0.03 -0.05 0.06 -0.06 -0.10 0.12 37 8 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 38 1 -0.03 -0.05 -0.01 0.28 0.58 0.05 -0.01 -0.02 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 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 0.00 0.01 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 47 6 0.04 -0.04 0.09 0.01 0.00 0.01 0.04 -0.04 0.09 48 6 -0.04 0.03 -0.05 -0.01 0.01 -0.01 -0.10 0.02 -0.10 49 6 0.01 -0.02 -0.06 0.00 -0.01 -0.01 -0.03 0.00 0.09 50 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 51 1 0.00 -0.02 -0.05 0.01 -0.01 -0.01 0.10 -0.09 0.01 52 1 -0.01 -0.12 0.05 0.00 -0.02 0.01 0.34 -0.08 0.19 53 1 0.26 0.44 0.23 0.05 0.09 0.05 0.26 -0.29 -0.21 54 1 0.02 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.10 55 1 -0.11 0.01 -0.35 -0.02 0.00 -0.03 -0.07 0.01 -0.34 56 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 57 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 58 1 -0.22 -0.14 -0.02 -0.02 -0.01 0.00 -0.15 -0.09 -0.01 59 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.02 0.02 60 1 0.01 0.17 -0.01 0.00 0.04 0.00 0.02 0.41 -0.03 61 8 -0.01 0.00 0.04 0.00 0.00 0.01 0.01 0.00 -0.04 62 1 -0.07 -0.42 -0.21 -0.02 -0.08 -0.04 0.07 0.37 0.19 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 0.00 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 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 68 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 157 158 159 A A A Frequencies -- 1482.2490 1486.3725 1504.3018 Red. masses -- 1.7827 1.2807 1.1847 Frc consts -- 2.3077 1.6671 1.5795 IR Inten -- 3.9908 25.3594 3.4455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 -0.12 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.04 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.09 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.29 -0.42 -0.01 -0.02 0.03 0.00 0.00 0.00 7 1 0.46 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 0.02 0.27 0.03 0.00 -0.02 0.00 0.00 0.00 10 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.44 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.15 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 25 6 0.01 -0.01 -0.01 0.11 -0.03 -0.04 0.00 0.00 0.00 26 6 -0.01 0.01 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 27 6 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 28 1 0.04 0.02 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 29 1 -0.03 -0.01 0.05 -0.29 -0.07 0.30 -0.01 0.00 0.00 30 1 -0.01 -0.09 -0.02 0.13 0.08 0.00 0.01 0.00 0.00 31 1 0.10 0.03 -0.15 -0.01 -0.03 -0.02 0.00 0.00 0.00 32 1 -0.02 0.02 0.00 0.18 0.05 0.16 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 -0.01 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 -0.03 0.05 -0.02 0.00 0.00 0.00 36 1 -0.04 -0.06 0.07 -0.28 -0.45 0.52 -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 0.06 0.11 0.01 -0.03 -0.07 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 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 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.03 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 52 1 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 53 1 0.01 0.02 0.01 0.09 0.23 0.14 -0.01 0.03 0.02 54 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 62 1 -0.01 -0.01 -0.01 -0.09 -0.19 -0.13 -0.01 -0.04 -0.02 63 6 0.00 0.00 0.00 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 0.00 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 0.00 0.00 0.00 -0.01 0.00 -0.02 0.08 0.03 67 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.13 -0.50 -0.37 68 1 0.00 0.00 0.00 0.01 0.03 0.02 0.06 -0.34 -0.15 69 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.34 -0.55 0.07 160 161 162 A A A Frequencies -- 1515.6995 1516.2454 1523.5927 Red. masses -- 1.1768 1.2154 1.0728 Frc consts -- 1.5929 1.6463 1.4673 IR Inten -- 8.2411 6.0105 24.9609 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.01 -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 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 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 0.02 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 -0.03 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.31 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.27 0.58 -0.16 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.16 0.15 -0.58 0.00 0.00 0.01 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 0.00 0.02 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 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.06 0.03 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 -0.01 0.01 43 1 0.00 0.00 0.00 0.51 0.17 0.10 0.00 0.14 -0.06 44 1 0.00 0.00 0.00 0.58 -0.22 -0.13 0.04 -0.01 -0.11 45 1 0.01 0.00 0.00 0.48 0.13 -0.17 -0.09 0.02 0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 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 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 67 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.16 0.25 -0.60 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.45 0.44 -0.09 69 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.26 -0.12 -0.03 163 164 165 A A A Frequencies -- 1524.1194 1527.1081 1529.8634 Red. masses -- 1.0458 1.0522 1.0570 Frc consts -- 1.4313 1.4458 1.4576 IR Inten -- 7.1243 11.1725 8.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.01 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 0.02 0.00 0.15 0.58 -0.11 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.12 -0.37 -0.02 0.00 0.00 0.00 22 1 0.02 0.00 0.00 0.62 -0.04 0.28 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 0.03 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 -0.01 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 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.61 -0.25 0.00 -0.02 0.01 0.01 0.02 -0.01 44 1 0.14 -0.03 -0.50 0.00 0.00 0.02 0.00 0.00 -0.02 45 1 -0.39 0.06 0.29 0.01 0.00 -0.01 -0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.01 0.01 54 1 0.01 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 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 63 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.06 0.01 0.01 67 1 -0.04 -0.07 0.12 0.00 0.00 0.00 0.09 0.25 0.08 68 1 0.11 -0.10 0.03 0.00 0.00 0.00 -0.38 -0.26 -0.48 69 1 -0.03 0.02 0.00 0.00 0.00 0.00 -0.55 -0.28 0.30 166 167 168 A A A Frequencies -- 1539.0685 1542.0056 1703.2289 Red. masses -- 1.0506 1.0541 7.9969 Frc consts -- 1.4662 1.4768 13.6684 IR Inten -- 19.2217 15.7339 92.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.20 0.50 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.03 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.22 -0.49 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.10 0.11 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.29 0.26 0.34 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.04 -0.07 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 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.07 -0.02 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 0.05 0.03 -0.02 19 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.07 0.26 0.65 0.00 0.00 -0.04 21 1 -0.01 0.01 0.00 -0.57 0.24 0.18 0.03 0.02 -0.02 22 1 0.00 0.00 -0.01 0.21 0.04 -0.18 -0.01 0.00 -0.03 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 -0.01 -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 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.36 0.09 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.27 -0.15 0.49 -0.01 0.00 -0.01 0.00 0.00 0.00 45 1 0.10 0.58 0.39 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 0.00 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 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1809.6935 1810.5195 1815.4148 Red. masses -- 12.2841 12.3308 12.1280 Frc consts -- 23.7031 23.8149 23.5501 IR Inten -- 463.5309 200.9103 199.2100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.05 0.00 0.06 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.01 0.01 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 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.05 0.02 -0.02 -0.05 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 0.04 0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.00 8 1 0.05 0.03 0.05 0.06 0.03 0.06 0.00 0.00 0.00 9 1 -0.05 -0.02 0.00 0.03 0.02 -0.01 -0.04 -0.02 0.01 10 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 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 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 6 0.40 0.23 -0.23 0.47 0.28 -0.27 -0.02 -0.01 0.01 17 8 -0.02 -0.01 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 18 8 -0.26 -0.15 0.14 -0.31 -0.18 0.17 0.01 0.01 -0.01 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 20 1 0.01 0.06 -0.05 0.01 0.07 -0.06 0.00 0.00 0.00 21 1 0.04 0.05 0.00 0.05 0.05 0.01 0.00 0.00 0.00 22 1 0.05 0.02 -0.07 0.07 0.02 -0.08 0.00 0.00 0.00 23 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 28 1 0.01 0.05 0.03 -0.01 -0.04 -0.02 0.01 0.06 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 32 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 33 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 39 6 0.48 -0.10 -0.04 -0.39 0.08 0.03 0.49 -0.09 -0.03 40 8 -0.02 0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 41 8 -0.31 0.07 0.02 0.25 -0.06 -0.02 -0.31 0.07 0.02 42 6 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 43 1 0.09 0.00 0.03 -0.07 0.00 -0.02 0.07 0.02 0.02 44 1 0.03 -0.04 -0.01 -0.02 0.03 0.01 0.03 -0.04 -0.03 45 1 0.06 0.01 -0.03 -0.05 -0.01 0.02 0.07 0.01 -0.04 46 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.02 -0.03 -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 0.00 0.00 50 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 51 1 0.05 -0.05 -0.08 -0.05 0.05 0.07 -0.09 0.09 0.13 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 54 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.03 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 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.11 -0.35 -0.07 -0.10 0.32 0.06 -0.18 0.59 0.11 64 8 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.01 65 8 -0.07 0.22 0.04 0.07 -0.20 -0.04 0.12 -0.38 -0.07 66 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.01 67 1 -0.02 -0.05 -0.01 0.02 0.05 0.01 0.04 0.08 0.02 68 1 0.02 -0.02 -0.03 -0.02 0.02 0.02 -0.03 0.04 0.05 69 1 0.01 -0.06 0.02 -0.01 0.06 -0.02 -0.02 0.10 -0.03 172 173 174 A A A Frequencies -- 2980.9812 3004.5239 3032.9697 Red. masses -- 1.0835 1.0815 1.0853 Frc consts -- 5.6729 5.7521 5.8823 IR Inten -- 68.5105 15.0021 33.2285 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 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.34 0.93 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 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 0.03 0.02 -0.07 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 -0.39 -0.21 0.89 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.45 0.77 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 0.01 -0.15 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3052.4222 3059.2371 3070.2348 Red. masses -- 1.0861 1.0856 1.0306 Frc consts -- 5.9621 5.9859 5.7235 IR Inten -- 14.5612 21.8339 27.8137 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 -0.05 -0.06 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.58 0.69 0.42 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 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 -0.02 -0.04 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.46 -0.15 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.07 -0.46 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.68 0.21 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.09 0.98 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 0.00 0.00 -0.01 0.03 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 -0.09 0.13 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 0.01 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 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3072.7427 3080.9847 3083.6993 Red. masses -- 1.0324 1.0872 1.0868 Frc consts -- 5.7433 6.0806 6.0890 IR Inten -- 24.3175 46.1353 23.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 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 0.04 0.04 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.18 0.00 30 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 32 1 0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.50 -0.45 0.71 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 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.18 0.29 0.68 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.15 -0.44 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 -0.16 0.26 -0.34 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.06 0.07 0.12 0.00 0.00 -0.01 53 1 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.00 0.00 0.00 -0.10 0.96 0.17 0.00 -0.03 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 181 182 183 A A A Frequencies -- 3085.4431 3090.0737 3096.9808 Red. masses -- 1.0863 1.0288 1.0875 Frc consts -- 6.0931 5.7881 6.1453 IR Inten -- 14.6377 41.4380 15.0140 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 -0.01 0.00 0.00 0.00 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 -0.01 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 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.02 -0.24 0.96 0.00 0.00 0.00 0.00 0.00 0.01 31 1 -0.10 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.07 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.05 53 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.21 -0.60 0.76 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.01 55 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.59 -0.16 0.07 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 -0.36 -0.24 0.44 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.16 -0.12 -0.44 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 3110.2108 3112.9003 3127.5875 Red. masses -- 1.0865 1.0842 1.0872 Frc consts -- 6.1924 6.1897 6.2658 IR Inten -- 4.3000 4.9555 11.1924 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 0.03 -0.08 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.04 0.03 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 -0.32 0.90 -0.27 0.00 0.00 0.00 0.03 -0.09 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 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 0.01 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 -0.01 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.13 31 1 0.08 -0.04 0.04 0.00 0.00 0.00 0.76 -0.45 0.43 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 0.00 0.00 0.00 -0.05 -0.06 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.61 0.78 -0.11 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3153.0470 3157.9652 3168.6261 Red. masses -- 1.1054 1.1030 1.1083 Frc consts -- 6.4748 6.4810 6.5561 IR Inten -- 35.3619 29.0418 22.9370 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 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.28 0.08 0.65 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.62 0.19 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 -0.01 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 -0.06 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.14 0.22 0.55 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.23 0.69 0.04 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.11 -0.19 0.21 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 0.01 -0.04 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.18 -0.09 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.28 0.52 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.04 190 191 192 A A A Frequencies -- 3176.3275 3187.2159 3193.7252 Red. masses -- 1.1095 1.1094 1.0950 Frc consts -- 6.5950 6.6399 6.5803 IR Inten -- 3.7553 4.4844 5.4436 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 -0.08 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.80 -0.26 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.18 0.07 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.20 -0.07 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 0.07 -0.06 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.04 0.08 0.16 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.16 -0.48 -0.05 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.30 -0.47 0.62 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 0.02 -0.06 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 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 0.03 -0.03 54 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.29 0.67 -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 0.00 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 0.03 0.00 0.06 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.07 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.08 -0.13 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.14 -0.53 193 194 195 A A A Frequencies -- 3193.8618 3231.5248 3583.3788 Red. masses -- 1.0975 1.0905 1.0669 Frc consts -- 6.5961 6.7097 8.0716 IR Inten -- 10.0502 0.0941 322.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 -0.02 0.03 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 0.93 0.20 -0.31 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.52 -0.07 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.03 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 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 -0.26 0.61 -0.11 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 -0.09 -0.08 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.27 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.14 -0.09 0.15 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.21 0.16 0.59 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3654.9766 3677.9015 3704.8317 Red. masses -- 1.0648 1.0652 1.0650 Frc consts -- 8.3808 8.4892 8.6124 IR Inten -- 131.7488 125.1903 77.3062 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 -0.17 0.10 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 38 1 0.00 0.00 0.01 -0.40 0.02 0.91 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 0.89 0.05 0.45 61 8 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.47 -0.38 0.77 0.00 0.00 -0.01 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 -- 3750.4738 3752.2606 3754.8267 Red. masses -- 1.0668 1.0660 1.0665 Frc consts -- 8.8410 8.8430 8.8587 IR Inten -- 24.2269 40.9087 25.0043 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 -0.01 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 -0.01 0.01 -0.06 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.08 -0.08 0.99 14 8 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.97 -0.18 0.17 0.00 0.00 0.00 0.01 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 -0.02 0.02 -0.05 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.28 -0.41 0.87 0.00 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 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 -- 9932.86041******************** X 0.99902 -0.01363 -0.04206 Y 0.04274 0.54145 0.83965 Z -0.01133 0.84062 -0.54150 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00872 0.00235 0.00226 Rotational constants (GHZ): 0.18169 0.04903 0.04705 Zero-point vibrational energy 1434709.7 (Joules/Mol) 342.90384 (Kcal/Mol) Warning -- explicit consideration of 66 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.42 22.33 33.18 49.63 61.34 (Kelvin) 63.74 79.51 83.94 103.43 106.60 115.09 124.89 138.98 139.88 146.18 165.33 173.23 187.18 190.22 201.67 211.62 214.82 229.27 235.47 245.93 255.08 271.99 286.54 301.67 313.98 335.85 338.74 343.01 353.66 365.95 387.21 398.94 411.48 419.39 428.44 442.03 470.34 483.67 495.70 501.00 530.96 534.20 553.49 565.82 633.22 652.12 652.84 666.49 677.46 692.65 696.54 713.14 715.40 736.97 742.68 767.38 792.86 796.75 845.36 849.29 857.22 897.11 923.70 932.32 958.26 981.17 996.75 1046.31 1079.08 1099.22 1101.96 1118.94 1139.20 1166.62 1195.89 1210.51 1217.66 1222.50 1249.11 1257.84 1299.87 1328.60 1337.06 1346.06 1356.01 1370.39 1380.68 1442.17 1469.82 1491.90 1501.98 1510.88 1518.59 1532.24 1542.64 1557.29 1563.22 1576.09 1583.88 1592.99 1597.01 1601.82 1607.52 1611.57 1616.97 1618.39 1651.68 1661.24 1695.28 1697.79 1703.89 1712.22 1718.06 1726.14 1735.15 1743.96 1781.71 1782.55 1788.85 1791.10 1807.18 1825.25 1865.70 1870.80 1871.56 1896.78 1902.35 1910.76 1915.48 1923.26 1926.89 1930.24 1937.53 1954.18 1955.21 1960.51 1995.56 1997.88 2015.13 2016.46 2025.98 2031.43 2033.07 2044.31 2045.71 2052.09 2059.64 2075.82 2086.80 2096.78 2104.52 2132.62 2138.56 2164.35 2180.75 2181.54 2192.11 2192.87 2197.17 2201.13 2214.37 2218.60 2450.56 2603.74 2604.93 2611.97 4288.96 4322.83 4363.76 4391.75 4401.55 4417.38 4420.99 4432.84 4436.75 4439.26 4445.92 4455.86 4474.89 4478.76 4499.90 4536.53 4543.60 4558.94 4570.02 4585.69 4595.05 4595.25 4649.44 5155.68 5258.69 5291.67 5330.42 5396.09 5398.66 5402.35 Zero-point correction= 0.546452 (Hartree/Particle) Thermal correction to Energy= 0.585757 Thermal correction to Enthalpy= 0.586702 Thermal correction to Gibbs Free Energy= 0.472387 Sum of electronic and zero-point Energies= -2171.616746 Sum of electronic and thermal Energies= -2171.577441 Sum of electronic and thermal Enthalpies= -2171.576497 Sum of electronic and thermal Free Energies= -2171.690812 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.568 146.275 240.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.881 Vibrational 365.791 140.313 157.808 Vibration 1 0.593 1.987 8.469 Vibration 2 0.593 1.986 7.138 Vibration 3 0.593 1.985 6.352 Vibration 4 0.594 1.983 5.553 Vibration 5 0.595 1.980 5.133 Vibration 6 0.595 1.980 5.057 Vibration 7 0.596 1.975 4.620 Vibration 8 0.596 1.974 4.513 Vibration 9 0.598 1.967 4.101 Vibration 10 0.599 1.966 4.042 Vibration 11 0.600 1.963 3.891 Vibration 12 0.601 1.958 3.731 Vibration 13 0.603 1.952 3.522 Vibration 14 0.603 1.951 3.509 Vibration 15 0.604 1.948 3.423 Vibration 16 0.608 1.937 3.184 Vibration 17 0.609 1.932 3.094 Vibration 18 0.612 1.923 2.945 Vibration 19 0.612 1.921 2.914 Vibration 20 0.615 1.913 2.802 Vibration 21 0.617 1.906 2.710 Vibration 22 0.618 1.903 2.681 Vibration 23 0.621 1.892 2.558 Vibration 24 0.623 1.887 2.507 Vibration 25 0.626 1.878 2.425 Vibration 26 0.628 1.870 2.357 Vibration 27 0.633 1.855 2.237 Vibration 28 0.637 1.841 2.141 Vibration 29 0.642 1.826 2.047 Vibration 30 0.646 1.813 1.974 Vibration 31 0.654 1.790 1.852 Vibration 32 0.655 1.787 1.837 Vibration 33 0.656 1.782 1.815 Vibration 34 0.660 1.770 1.760 Vibration 35 0.665 1.755 1.700 Vibration 36 0.674 1.730 1.602 Vibration 37 0.678 1.715 1.550 Vibration 38 0.684 1.700 1.498 Vibration 39 0.687 1.690 1.465 Vibration 40 0.691 1.678 1.429 Vibration 41 0.697 1.660 1.377 Vibration 42 0.711 1.622 1.275 Vibration 43 0.717 1.603 1.230 Vibration 44 0.723 1.586 1.191 Vibration 45 0.726 1.579 1.174 Vibration 46 0.741 1.536 1.084 Vibration 47 0.743 1.531 1.074 Vibration 48 0.754 1.503 1.021 Vibration 49 0.760 1.485 0.988 Vibration 50 0.800 1.383 0.826 Vibration 51 0.812 1.354 0.786 Vibration 52 0.812 1.353 0.785 Vibration 53 0.821 1.332 0.757 Vibration 54 0.828 1.315 0.735 Vibration 55 0.838 1.291 0.706 Vibration 56 0.840 1.285 0.699 Vibration 57 0.851 1.260 0.669 Vibration 58 0.853 1.256 0.665 Vibration 59 0.867 1.223 0.628 Vibration 60 0.871 1.214 0.619 Vibration 61 0.888 1.176 0.580 Vibration 62 0.906 1.137 0.542 Vibration 63 0.909 1.131 0.536 Vibration 64 0.945 1.058 0.472 Vibration 65 0.948 1.052 0.467 Vibration 66 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.522010-217 -217.282321 -500.311033 Total V=0 0.116852D+35 34.067637 78.443634 Vib (Bot) 0.230127-233 -233.638033 -537.971452 Vib (Bot) 1 0.260988D+02 1.416620 3.261887 Vib (Bot) 2 0.133481D+02 1.125419 2.591374 Vib (Bot) 3 0.898239D+01 0.953392 2.195266 Vib (Bot) 4 0.600057D+01 0.778192 1.791854 Vib (Bot) 5 0.485183D+01 0.685905 1.579355 Vib (Bot) 6 0.466868D+01 0.669194 1.540876 Vib (Bot) 7 0.373893D+01 0.572747 1.318798 Vib (Bot) 8 0.354036D+01 0.549047 1.264228 Vib (Bot) 9 0.286812D+01 0.457598 1.053658 Vib (Bot) 10 0.278212D+01 0.444376 1.023214 Vib (Bot) 11 0.257458D+01 0.410707 0.945687 Vib (Bot) 12 0.236986D+01 0.374723 0.862832 Vib (Bot) 13 0.212594D+01 0.327552 0.754216 Vib (Bot) 14 0.211204D+01 0.324702 0.747655 Vib (Bot) 15 0.201928D+01 0.305196 0.702740 Vib (Bot) 16 0.178046D+01 0.250531 0.576869 Vib (Bot) 17 0.169718D+01 0.229727 0.528966 Vib (Bot) 18 0.156697D+01 0.195062 0.449146 Vib (Bot) 19 0.154111D+01 0.187832 0.432500 Vib (Bot) 20 0.145063D+01 0.161556 0.371996 Vib (Bot) 21 0.137974D+01 0.139798 0.321896 Vib (Bot) 22 0.135830D+01 0.132997 0.306236 Vib (Bot) 23 0.126896D+01 0.103446 0.238194 Vib (Bot) 24 0.123387D+01 0.091268 0.210153 Vib (Bot) 25 0.117865D+01 0.071385 0.164370 Vib (Bot) 26 0.113393D+01 0.054585 0.125686 Vib (Bot) 27 0.105906D+01 0.024919 0.057378 Vib (Bot) 28 0.100152D+01 0.000661 0.001522 Vib (Bot) 29 0.947400D+00 -0.023467 -0.054034 Vib (Bot) 30 0.907086D+00 -0.042351 -0.097518 Vib (Bot) 31 0.842487D+00 -0.074437 -0.171397 Vib (Bot) 32 0.834548D+00 -0.078549 -0.180865 Vib (Bot) 33 0.823080D+00 -0.084558 -0.194702 Vib (Bot) 34 0.795568D+00 -0.099323 -0.228700 Vib (Bot) 35 0.765745D+00 -0.115916 -0.266907 Vib (Bot) 36 0.718440D+00 -0.143610 -0.330674 Vib (Bot) 37 0.694376D+00 -0.158405 -0.364742 Vib (Bot) 38 0.670108D+00 -0.173855 -0.400317 Vib (Bot) 39 0.655524D+00 -0.183411 -0.422320 Vib (Bot) 40 0.639450D+00 -0.194194 -0.447147 Vib (Bot) 41 0.616478D+00 -0.210082 -0.483733 Vib (Bot) 42 0.572657D+00 -0.242106 -0.557469 Vib (Bot) 43 0.553696D+00 -0.256729 -0.591140 Vib (Bot) 44 0.537400D+00 -0.269702 -0.621012 Vib (Bot) 45 0.530464D+00 -0.275344 -0.634004 Vib (Bot) 46 0.493662D+00 -0.306571 -0.705905 Vib (Bot) 47 0.489908D+00 -0.309885 -0.713537 Vib (Bot) 48 0.468446D+00 -0.329340 -0.758334 Vib (Bot) 49 0.455445D+00 -0.341564 -0.786480 Vib (Bot) 50 0.392754D+00 -0.405880 -0.934573 Vib (Bot) 51 0.377354D+00 -0.423251 -0.974573 Vib (Bot) 52 0.376785D+00 -0.423906 -0.976081 Vib (Bot) 53 0.366194D+00 -0.436289 -1.004592 Vib (Bot) 54 0.357967D+00 -0.446157 -1.027314 Vib (Bot) 55 0.346985D+00 -0.459689 -1.058473 Vib (Bot) 56 0.344244D+00 -0.463133 -1.066403 Vib (Bot) 57 0.332858D+00 -0.477741 -1.100038 Vib (Bot) 58 0.331352D+00 -0.479711 -1.104575 Vib (Bot) 59 0.317371D+00 -0.498433 -1.147685 Vib (Bot) 60 0.313794D+00 -0.503356 -1.159019 Vib (Bot) 61 0.298918D+00 -0.524448 -1.207586 Vib (Bot) 62 0.284489D+00 -0.545934 -1.257059 Vib (Bot) 63 0.282362D+00 -0.549194 -1.264565 Vib (Bot) 64 0.257386D+00 -0.589415 -1.357179 Vib (Bot) 65 0.255485D+00 -0.592635 -1.364592 Vib (Bot) 66 0.251704D+00 -0.599111 -1.379503 Vib (V=0) 0.515140D+18 17.711925 40.783215 Vib (V=0) 1 0.266035D+02 1.424939 3.281044 Vib (V=0) 2 0.138575D+02 1.141684 2.628824 Vib (V=0) 3 0.949629D+01 0.977554 2.250901 Vib (V=0) 4 0.652136D+01 0.814338 1.875083 Vib (V=0) 5 0.537752D+01 0.730582 1.682228 Vib (V=0) 6 0.519537D+01 0.715617 1.647769 Vib (V=0) 7 0.427221D+01 0.630653 1.452131 Vib (V=0) 8 0.407549D+01 0.610180 1.404992 Vib (V=0) 9 0.341138D+01 0.532930 1.227117 Vib (V=0) 10 0.332670D+01 0.522013 1.201979 Vib (V=0) 11 0.312268D+01 0.494528 1.138693 Vib (V=0) 12 0.292203D+01 0.465685 1.072280 Vib (V=0) 13 0.268395D+01 0.428774 0.987289 Vib (V=0) 14 0.267042D+01 0.426579 0.982235 Vib (V=0) 15 0.258026D+01 0.411663 0.947890 Vib (V=0) 16 0.234933D+01 0.370944 0.854130 Vib (V=0) 17 0.226930D+01 0.355891 0.819470 Vib (V=0) 18 0.214481D+01 0.331389 0.763052 Vib (V=0) 19 0.212019D+01 0.326374 0.751504 Vib (V=0) 20 0.203438D+01 0.308432 0.710190 Vib (V=0) 21 0.196754D+01 0.293924 0.676786 Vib (V=0) 22 0.194741D+01 0.289457 0.666499 Vib (V=0) 23 0.186391D+01 0.270425 0.622676 Vib (V=0) 24 0.183132D+01 0.262765 0.605040 Vib (V=0) 25 0.178032D+01 0.250498 0.576793 Vib (V=0) 26 0.173927D+01 0.240367 0.553465 Vib (V=0) 27 0.167115D+01 0.223016 0.513514 Vib (V=0) 28 0.161940D+01 0.209353 0.482054 Vib (V=0) 29 0.157125D+01 0.196244 0.451869 Vib (V=0) 30 0.153576D+01 0.186324 0.429027 Vib (V=0) 31 0.147969D+01 0.170170 0.391830 Vib (V=0) 32 0.147287D+01 0.168164 0.387211 Vib (V=0) 33 0.146305D+01 0.165258 0.380522 Vib (V=0) 34 0.143964D+01 0.158255 0.364395 Vib (V=0) 35 0.141453D+01 0.150612 0.346797 Vib (V=0) 36 0.137530D+01 0.138398 0.318674 Vib (V=0) 37 0.135566D+01 0.132151 0.304290 Vib (V=0) 38 0.133609D+01 0.125835 0.289746 Vib (V=0) 39 0.132445D+01 0.122034 0.280995 Vib (V=0) 40 0.131172D+01 0.117842 0.271342 Vib (V=0) 41 0.129375D+01 0.111852 0.257548 Vib (V=0) 42 0.126022D+01 0.100447 0.231287 Vib (V=0) 43 0.124604D+01 0.095533 0.219972 Vib (V=0) 44 0.123403D+01 0.091325 0.210285 Vib (V=0) 45 0.122897D+01 0.089540 0.206173 Vib (V=0) 46 0.120264D+01 0.080135 0.184518 Vib (V=0) 47 0.120001D+01 0.079184 0.182328 Vib (V=0) 48 0.118516D+01 0.073776 0.169876 Vib (V=0) 49 0.117634D+01 0.070531 0.162404 Vib (V=0) 50 0.113581D+01 0.055306 0.127347 Vib (V=0) 51 0.112642D+01 0.051698 0.119040 Vib (V=0) 52 0.112607D+01 0.051566 0.118736 Vib (V=0) 53 0.111976D+01 0.049124 0.113111 Vib (V=0) 54 0.111493D+01 0.047248 0.108793 Vib (V=0) 55 0.110860D+01 0.044776 0.103101 Vib (V=0) 56 0.110705D+01 0.044165 0.101695 Vib (V=0) 57 0.110066D+01 0.041654 0.095912 Vib (V=0) 58 0.109983D+01 0.041325 0.095154 Vib (V=0) 59 0.109222D+01 0.038310 0.088212 Vib (V=0) 60 0.109031D+01 0.037550 0.086463 Vib (V=0) 61 0.108254D+01 0.034444 0.079309 Vib (V=0) 62 0.107527D+01 0.031517 0.072571 Vib (V=0) 63 0.107422D+01 0.031093 0.071595 Vib (V=0) 64 0.106236D+01 0.026271 0.060492 Vib (V=0) 65 0.106149D+01 0.025916 0.059675 Vib (V=0) 66 0.105978D+01 0.025216 0.058062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.423917D+08 7.627281 17.562464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000769 -0.000000207 0.000003404 2 6 -0.000000685 0.000003654 -0.000004022 3 6 0.000001926 -0.000003818 0.000001432 4 6 -0.000001476 0.000000686 -0.000001144 5 6 -0.000000488 -0.000000278 0.000001221 6 1 -0.000000727 0.000001469 -0.000000055 7 1 -0.000001150 0.000000489 0.000000034 8 1 -0.000000142 -0.000001175 0.000000487 9 1 -0.000000583 -0.000000611 -0.000001193 10 8 -0.000001857 -0.000002464 -0.000003692 11 8 -0.000003498 -0.000002521 0.000008244 12 8 0.000001473 0.000003209 -0.000000400 13 1 -0.000001218 0.000000188 0.000001140 14 8 0.000001830 -0.000000143 -0.000002868 15 1 -0.000000154 0.000000220 -0.000000986 16 6 -0.000000904 0.000008137 -0.000007500 17 8 0.000000477 -0.000005014 0.000002576 18 8 0.000001952 -0.000005567 0.000002276 19 6 0.000001938 -0.000001169 0.000002255 20 1 0.000002048 -0.000002944 0.000002693 21 1 -0.000000142 -0.000003507 0.000002015 22 1 0.000000242 -0.000001754 0.000000416 23 6 0.000001233 -0.000004288 -0.000004013 24 6 -0.000006282 0.000005733 -0.000005114 25 6 -0.000009301 -0.000008402 0.000005745 26 6 0.000006668 -0.000011036 -0.000001881 27 6 -0.000001809 0.000008252 -0.000006138 28 1 -0.000001244 -0.000000848 -0.000001162 29 1 0.000003166 0.000000438 -0.000000802 30 1 -0.000000536 -0.000002970 -0.000000723 31 1 0.000000308 -0.000001149 0.000001568 32 1 0.000002573 0.000001502 0.000000920 33 8 -0.000000588 -0.000002043 0.000001384 34 8 0.000007990 -0.000001746 0.000005431 35 8 0.000001551 0.000009440 -0.000001843 36 1 -0.000000540 -0.000009050 -0.000000992 37 8 0.000001627 0.000002992 -0.000001142 38 1 0.000000580 -0.000001081 0.000000273 39 6 0.000002786 -0.000002605 -0.000004909 40 8 -0.000002320 0.000005738 0.000001300 41 8 -0.000002525 -0.000001521 0.000001368 42 6 0.000001912 -0.000000642 -0.000004961 43 1 -0.000000721 -0.000000224 0.000000839 44 1 -0.000001064 0.000000811 -0.000002080 45 1 -0.000000522 -0.000001215 -0.000000218 46 6 -0.000002926 0.000002324 0.000006291 47 6 0.000001097 0.000002477 0.000002336 48 6 -0.000004291 -0.000002067 0.000002616 49 6 0.000014370 -0.000000928 -0.000002686 50 6 -0.000013154 0.000005788 0.000010198 51 1 -0.000001533 0.000000699 -0.000002918 52 1 -0.000000561 0.000002599 -0.000000395 53 1 -0.000001778 -0.000001132 -0.000003657 54 1 0.000001053 0.000000381 0.000000607 55 1 -0.000000293 0.000000600 0.000002860 56 8 0.000003161 0.000002221 -0.000004220 57 8 -0.000001278 -0.000000540 0.000000650 58 1 0.000000391 0.000001792 0.000002277 59 8 0.000002642 0.000002783 -0.000000483 60 1 -0.000001627 0.000000161 -0.000001516 61 8 0.000005859 0.000002906 -0.000007177 62 1 -0.000005183 -0.000004160 0.000007726 63 6 -0.000000975 -0.000005335 -0.000006071 64 8 0.000000223 0.000001164 0.000003045 65 8 0.000001615 0.000004660 -0.000002147 66 6 -0.000003359 0.000006602 -0.000000313 67 1 0.000001663 0.000001004 0.000001033 68 1 0.000000800 0.000002168 0.000001287 69 1 0.000001510 0.000000865 0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014370 RMS 0.000003565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Mar 26 13:09:35 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 0.000016092 RMS 0.000002699 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 --- 0.00057 0.00129 0.00160 0.00185 0.00216 Eigenvalues --- 0.00228 0.00242 0.00274 0.00301 0.00365 Eigenvalues --- 0.00417 0.00497 0.00590 0.00637 0.00646 Eigenvalues --- 0.00744 0.00835 0.00850 0.00954 0.01040 Eigenvalues --- 0.01225 0.01343 0.01412 0.01559 0.01706 Eigenvalues --- 0.01755 0.02266 0.02515 0.02538 0.02903 Eigenvalues --- 0.03072 0.03293 0.03602 0.03689 0.04084 Eigenvalues --- 0.04303 0.04416 0.04458 0.04614 0.04804 Eigenvalues --- 0.05022 0.05085 0.05147 0.05278 0.05334 Eigenvalues --- 0.05416 0.05447 0.05538 0.05660 0.05825 Eigenvalues --- 0.05945 0.06123 0.06271 0.06375 0.06543 Eigenvalues --- 0.06649 0.06727 0.06854 0.06893 0.07113 Eigenvalues --- 0.07197 0.07205 0.07250 0.07537 0.07716 Eigenvalues --- 0.07929 0.08097 0.08419 0.08527 0.08739 Eigenvalues --- 0.08775 0.08835 0.09050 0.09153 0.09206 Eigenvalues --- 0.09453 0.09576 0.09701 0.11214 0.11482 Eigenvalues --- 0.12191 0.12870 0.12965 0.13041 0.13226 Eigenvalues --- 0.13323 0.13404 0.14334 0.14384 0.15140 Eigenvalues --- 0.15376 0.15580 0.16009 0.16029 0.16604 Eigenvalues --- 0.16833 0.16995 0.17679 0.17881 0.18056 Eigenvalues --- 0.18364 0.18435 0.18450 0.18577 0.18878 Eigenvalues --- 0.19164 0.19218 0.19329 0.19383 0.19457 Eigenvalues --- 0.19531 0.19566 0.19997 0.20314 0.20371 Eigenvalues --- 0.20687 0.21060 0.21221 0.21368 0.21460 Eigenvalues --- 0.21814 0.22059 0.22358 0.22559 0.23068 Eigenvalues --- 0.23690 0.24353 0.24664 0.25114 0.25400 Eigenvalues --- 0.25554 0.26381 0.26769 0.27910 0.28168 Eigenvalues --- 0.28284 0.29295 0.29986 0.30499 0.30886 Eigenvalues --- 0.31178 0.31647 0.31870 0.32173 0.32538 Eigenvalues --- 0.32621 0.32745 0.32852 0.33191 0.33440 Eigenvalues --- 0.33528 0.33826 0.33856 0.33915 0.33981 Eigenvalues --- 0.34120 0.34345 0.34404 0.34477 0.34522 Eigenvalues --- 0.34653 0.34723 0.34937 0.35058 0.35265 Eigenvalues --- 0.35425 0.36375 0.36458 0.36545 0.36707 Eigenvalues --- 0.36844 0.36922 0.37150 0.37275 0.37355 Eigenvalues --- 0.38692 0.39150 0.39363 0.39712 0.40369 Eigenvalues --- 0.40733 0.41878 0.42103 0.42632 0.47120 Eigenvalues --- 0.47679 0.48211 0.48804 0.49127 0.49801 Eigenvalues --- 0.50607 0.50765 0.50801 0.56242 0.64220 Eigenvalues --- 0.65899 0.70120 0.71471 0.87846 0.88208 Eigenvalues --- 0.88457 Angle between quadratic step and forces= 79.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023169 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.39D-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 2.53882 0.00000 0.00000 0.00000 0.00000 2.53882 R2 2.57811 0.00000 0.00000 -0.00001 -0.00001 2.57810 R3 2.85489 0.00000 0.00000 0.00000 0.00000 2.85489 R4 2.87815 0.00000 0.00000 0.00001 0.00001 2.87816 R5 2.06827 0.00000 0.00000 -0.00001 -0.00001 2.06827 R6 2.74170 0.00000 0.00000 0.00000 0.00000 2.74169 R7 2.62430 0.00000 0.00000 0.00001 0.00001 2.62430 R8 2.90959 0.00000 0.00000 0.00000 0.00000 2.90959 R9 2.07484 0.00000 0.00000 0.00001 0.00001 2.07484 R10 2.67894 0.00000 0.00000 -0.00001 -0.00001 2.67892 R11 2.83658 0.00000 0.00000 0.00000 0.00000 2.83658 R12 2.08468 0.00000 0.00000 0.00001 0.00001 2.08468 R13 2.70710 0.00000 0.00000 0.00000 0.00000 2.70710 R14 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R15 2.71313 0.00001 0.00000 0.00003 0.00003 2.71316 R16 1.83179 0.00000 0.00000 0.00000 0.00000 1.83180 R17 1.83244 0.00000 0.00000 0.00000 0.00000 1.83244 R18 2.54317 -0.00001 0.00000 -0.00002 -0.00002 2.54316 R19 2.28964 0.00000 0.00000 0.00001 0.00001 2.28965 R20 2.72120 0.00000 0.00000 0.00000 0.00000 2.72121 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R23 2.06678 0.00000 0.00000 0.00000 0.00000 2.06677 R24 2.89823 0.00000 0.00000 0.00000 0.00000 2.89822 R25 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 R26 2.70394 0.00000 0.00000 0.00000 0.00000 2.70393 R27 2.91360 0.00000 0.00000 0.00001 0.00001 2.91361 R28 2.90609 0.00000 0.00000 -0.00001 -0.00001 2.90608 R29 2.07017 0.00000 0.00000 0.00000 0.00000 2.07016 R30 2.67667 0.00000 0.00000 -0.00002 -0.00002 2.67664 R31 2.70798 0.00000 0.00000 0.00003 0.00003 2.70801 R32 2.93813 0.00000 0.00000 -0.00002 -0.00002 2.93811 R33 2.07452 0.00000 0.00000 -0.00001 -0.00001 2.07451 R34 2.68622 0.00000 0.00000 0.00004 0.00004 2.68625 R35 2.91893 0.00001 0.00000 0.00005 0.00005 2.91898 R36 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R37 2.66706 0.00000 0.00000 -0.00001 -0.00001 2.66705 R38 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06327 R39 2.71634 0.00000 0.00000 -0.00002 -0.00002 2.71632 R40 1.84944 0.00000 0.00000 0.00001 0.00001 1.84944 R41 1.84263 0.00000 0.00000 0.00000 0.00000 1.84263 R42 2.52665 0.00000 0.00000 0.00001 0.00001 2.52666 R43 2.29250 0.00000 0.00000 0.00000 0.00000 2.29250 R44 2.72209 0.00000 0.00000 0.00001 0.00001 2.72210 R45 2.06716 0.00000 0.00000 -0.00001 -0.00001 2.06715 R46 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R47 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R48 2.90768 0.00000 0.00000 -0.00001 -0.00001 2.90767 R49 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R50 2.70394 0.00000 0.00000 0.00000 0.00000 2.70394 R51 2.89995 -0.00001 0.00000 -0.00003 -0.00003 2.89993 R52 2.91953 0.00000 0.00000 0.00000 0.00000 2.91953 R53 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R54 2.68000 0.00000 0.00000 -0.00001 -0.00001 2.67999 R55 2.66816 0.00000 0.00000 0.00000 0.00000 2.66815 R56 2.89788 0.00000 0.00000 -0.00002 -0.00002 2.89786 R57 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R58 2.68099 0.00000 0.00000 0.00001 0.00001 2.68100 R59 2.96720 0.00001 0.00000 0.00006 0.00006 2.96725 R60 2.06642 0.00000 0.00000 0.00001 0.00001 2.06643 R61 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R62 2.05343 0.00000 0.00000 -0.00001 -0.00001 2.05343 R63 1.83373 0.00000 0.00000 0.00000 0.00000 1.83373 R64 1.83957 0.00000 0.00000 0.00000 0.00000 1.83957 R65 1.84452 0.00001 0.00000 0.00002 0.00002 1.84454 R66 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R67 2.29102 0.00000 0.00000 0.00001 0.00001 2.29103 R68 2.71968 0.00000 0.00000 -0.00001 -0.00001 2.71967 R69 2.06203 0.00000 0.00000 0.00001 0.00001 2.06204 R70 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R71 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 A1 2.16061 0.00000 0.00000 0.00001 0.00001 2.16062 A2 2.08962 0.00001 0.00000 0.00001 0.00001 2.08962 A3 2.03191 -0.00001 0.00000 -0.00002 -0.00002 2.03190 A4 1.91353 0.00000 0.00000 0.00002 0.00002 1.91355 A5 1.93337 0.00000 0.00000 -0.00001 -0.00001 1.93336 A6 1.90932 0.00000 0.00000 -0.00002 -0.00002 1.90930 A7 1.88884 0.00000 0.00000 0.00000 0.00000 1.88885 A8 1.95388 0.00000 0.00000 0.00000 0.00000 1.95388 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89246 0.00000 0.00000 -0.00003 -0.00003 1.89243 A11 1.87632 0.00000 0.00000 0.00001 0.00001 1.87633 A12 1.87842 0.00000 0.00000 -0.00001 -0.00001 1.87842 A13 1.90070 0.00000 0.00000 -0.00002 -0.00002 1.90069 A14 1.95217 0.00000 0.00000 0.00004 0.00004 1.95220 A15 1.96098 0.00000 0.00000 0.00000 0.00000 1.96099 A16 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A17 1.88457 0.00000 0.00000 0.00003 0.00003 1.88460 A18 1.85952 0.00000 0.00000 -0.00003 -0.00003 1.85949 A19 1.90085 0.00000 0.00000 0.00000 0.00000 1.90084 A20 1.97723 0.00000 0.00000 0.00002 0.00002 1.97725 A21 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A22 2.13068 0.00000 0.00000 -0.00002 -0.00002 2.13066 A23 2.05465 0.00000 0.00000 0.00000 0.00000 2.05465 A24 2.09638 0.00000 0.00000 0.00002 0.00002 2.09639 A25 2.02646 0.00000 0.00000 0.00001 0.00001 2.02646 A26 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A27 1.88111 0.00000 0.00000 0.00001 0.00001 1.88111 A28 1.88620 0.00000 0.00000 0.00000 0.00000 1.88621 A29 2.11313 -0.00001 0.00000 0.00002 0.00002 2.11315 A30 2.09189 0.00001 0.00000 -0.00001 -0.00001 2.09188 A31 2.07806 0.00001 0.00000 -0.00001 -0.00001 2.07805 A32 2.18277 -0.00002 0.00000 0.00002 0.00002 2.18279 A33 1.93716 0.00000 0.00000 0.00000 0.00000 1.93716 A34 1.82488 0.00000 0.00000 -0.00002 -0.00002 1.82485 A35 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A36 1.92488 0.00000 0.00000 0.00001 0.00001 1.92489 A37 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A38 1.90610 0.00000 0.00000 0.00001 0.00001 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1.94250 A58 1.83140 0.00000 0.00000 0.00001 0.00001 1.83141 A59 1.96679 0.00000 0.00000 0.00000 0.00000 1.96679 A60 1.89465 0.00000 0.00000 0.00001 0.00001 1.89466 A61 1.94807 0.00000 0.00000 -0.00002 -0.00002 1.94806 A62 1.87397 0.00000 0.00000 0.00000 0.00000 1.87397 A63 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 A64 1.88300 0.00000 0.00000 -0.00004 -0.00004 1.88296 A65 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92727 A66 1.90096 0.00000 0.00000 0.00000 0.00000 1.90096 A67 1.92447 0.00000 0.00000 0.00002 0.00002 1.92449 A68 1.93998 0.00000 0.00000 0.00002 0.00002 1.94000 A69 2.03910 0.00000 0.00000 0.00000 0.00000 2.03911 A70 2.10943 -0.00001 0.00000 -0.00003 -0.00003 2.10940 A71 1.86101 -0.00001 0.00000 -0.00003 -0.00003 1.86097 A72 1.87677 0.00000 0.00000 -0.00002 -0.00002 1.87675 A73 2.10234 0.00000 0.00000 0.00002 0.00002 2.10236 A74 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A75 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A76 2.17402 0.00000 0.00000 -0.00001 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1.91346 0.00000 0.00000 0.00003 0.00003 1.91349 D173 -2.26228 0.00000 0.00000 0.00001 0.00001 -2.26227 D174 1.90367 0.00000 0.00000 0.00003 0.00003 1.90370 D175 -0.27511 0.00000 0.00000 0.00004 0.00004 -0.27508 D176 -2.35517 0.00000 0.00000 0.00005 0.00005 -2.35512 D177 -0.23359 0.00000 0.00000 -0.00002 -0.00002 -0.23360 D178 2.92688 0.00000 0.00000 0.00000 0.00000 2.92688 D179 1.42856 0.00000 0.00000 0.00005 0.00005 1.42861 D180 -2.78781 0.00000 0.00000 0.00005 0.00005 -2.78776 D181 -0.71492 0.00000 0.00000 0.00006 0.00006 -0.71486 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-7.924252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3643 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5107 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5231 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0945 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4508 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3887 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R9 R(3,6) 1.098 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4176 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5011 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1032 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4325 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0843 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4357 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9693 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9697 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3458 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2116 -DE/DX = 0.0 ! ! R20 R(17,19) 1.44 -DE/DX = 0.0 ! ! R21 R(19,20) 1.091 -DE/DX = 0.0 ! ! R22 R(19,21) 1.092 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0937 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5337 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1025 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4309 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5418 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5378 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0955 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4164 -DE/DX = 0.0 ! ! R31 R(24,34) 1.433 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5548 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4215 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5446 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0951 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4113 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0918 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4374 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9787 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9751 -DE/DX = 0.0 ! ! R42 R(39,40) 1.337 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2131 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4405 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0939 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0913 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0908 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5387 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0929 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4309 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5346 -DE/DX = 0.0 ! ! R52 R(47,48) 1.545 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0955 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4182 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4119 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5335 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4187 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5702 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0935 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4301 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0866 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9704 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9735 -DE/DX = 0.0 ! ! R65 R(61,62) 0.9761 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3405 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2124 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4392 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0912 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0918 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0893 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.7939 -DE/DX = 0.0 ! ! A2 A(5,1,16) 119.7261 -DE/DX = 0.0 ! ! A3 A(10,1,16) 116.4201 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.6371 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.7738 -DE/DX = 0.0 ! ! A6 A(3,2,11) 109.396 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.2227 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.9491 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.8332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4297 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.505 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.6258 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.9023 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.8511 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.3561 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5068 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.978 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.5428 -DE/DX = 0.0 ! ! A19 A(5,4,7) 108.9104 -DE/DX = 0.0 ! ! A20 A(5,4,14) 113.2871 -DE/DX = 0.0 ! ! A21 A(7,4,14) 109.472 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.0788 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.7228 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.1135 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.1073 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.7377 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.7795 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.0715 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.0733 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.8567 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.0642 -DE/DX = 0.0 ! ! A32 A(16,17,19) 125.0635 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.991 -DE/DX = 0.0 ! ! A34 A(17,19,21) 104.5577 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.4265 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2873 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2216 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.2116 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.0555 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.7506 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.6059 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.5721 -DE/DX = 0.0 ! ! A43 A(28,23,39) 108.39 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.4188 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.3156 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.9432 -DE/DX = 0.0 ! ! A47 A(25,24,34) 112.8636 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0824 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.5253 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.6474 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.2766 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.9689 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.4248 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.0397 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.7817 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.283 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.2973 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.9313 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6888 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.5552 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.6164 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.3707 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.105 -DE/DX = 0.0 ! ! A64 A(11,27,26) 107.8881 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.4246 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.9169 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.2641 -DE/DX = 0.0 ! ! A68 A(26,27,31) 111.1527 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.832 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.8616 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.6279 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.5312 -DE/DX = 0.0 ! ! A73 A(23,39,40) 120.4552 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.4701 -DE/DX = 0.0 ! ! A75 A(40,39,41) 119.0018 -DE/DX = 0.0 ! ! A76 A(39,40,42) 124.5623 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.501 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.7563 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.561 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.165 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.4999 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.2055 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.9752 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.4793 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.9191 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.7372 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.6794 -DE/DX = 0.0 ! ! A88 A(56,46,63) 113.809 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.56 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.5182 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8395 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.559 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.9151 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.5604 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.3252 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.992 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.8062 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.3044 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.5474 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8325 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.4298 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.0022 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.5967 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.9841 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0726 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.5531 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.8187 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.5861 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6165 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8481 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.3304 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.561 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.6118 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.0908 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.24 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.5795 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.5843 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.3124 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.0949 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.0787 -DE/DX = 0.0 ! ! A121 A(64,66,67) 110.735 -DE/DX = 0.0 ! ! A122 A(64,66,68) 104.585 -DE/DX = 0.0 ! ! A123 A(64,66,69) 111.1178 -DE/DX = 0.0 ! ! A124 A(67,66,68) 109.9745 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.194 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.1053 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.8399 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.4891 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 175.2428 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.4064 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -13.5344 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 169.2944 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 160.2701 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -20.6072 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -22.4369 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 156.6858 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 58.33 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -59.2605 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.4956 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -61.0409 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -178.6314 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.1247 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -178.5517 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 63.8578 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.3861 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 45.4548 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -74.7634 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 164.5235 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -161.5269 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -39.7906 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 78.5145 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.9797 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.0018 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -78.4838 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.6739 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -79.3041 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 38.2104 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -73.5427 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 45.4794 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 162.9938 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 172.3057 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -68.6952 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 54.1466 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.5428 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 161.0281 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -133.9977 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 42.5733 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 103.9251 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -79.504 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 152.1414 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 30.4262 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -91.3373 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 120.5025 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -121.8561 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -0.2003 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -17.7431 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 163.1275 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 84.4014 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -156.6953 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -38.8475 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 171.0812 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 54.1027 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -68.116 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 51.0616 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -65.9169 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 171.8644 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -70.4244 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 172.5971 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 50.3784 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 33.9584 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -85.1503 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 156.1408 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 169.6236 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -13.5124 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -72.0857 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 104.7782 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 47.3545 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -135.7815 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 64.6033 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -52.5831 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -175.0745 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -57.035 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -174.2215 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 63.2871 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 179.2329 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 62.0464 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -60.445 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 26.7874 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -94.9824 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 152.8125 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 90.2048 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -151.719 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -35.8665 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 23.0271 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 140.2486 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -103.2391 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 140.7772 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -102.0012 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 14.5111 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -99.4223 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 17.7992 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 134.3115 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 83.4943 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -154.1475 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -37.0703 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -83.6139 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 33.5026 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 155.1826 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 161.3895 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -81.494 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 40.1861 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 43.2411 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 160.3575 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -77.9624 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 95.513 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -30.5818 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -149.4375 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 138.3956 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -102.1041 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 20.0462 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 2.6997 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -174.2099 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 39.7509 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 157.6968 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -83.6003 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -165.6797 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 74.3442 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -47.1435 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 74.891 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -45.0851 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -166.5728 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -51.5232 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -171.4993 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 67.0129 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 70.8674 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.4711 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.3804 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 104.3118 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -76.7515 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -139.4781 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 39.4586 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -19.6657 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 159.2709 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.6388 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -33.1294 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.316 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.4924 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -150.2607 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.5528 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -154.1802 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 87.0516 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -35.135 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -29.2641 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -149.8437 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 90.2095 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 175.932 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -64.1192 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 52.0075 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 52.0291 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 171.6482 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -72.0164 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.6101 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.7708 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.5646 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -70.111 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 49.5082 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 165.8435 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 37.3435 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.1791 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -83.2007 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -131.2475 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -13.5902 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 107.1578 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 110.2929 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -132.0498 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -11.3019 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -8.0242 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 109.6331 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -129.6189 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 109.0723 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -15.7628 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -134.9411 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.3835 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.6978 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) 81.8505 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -159.7298 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) -40.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 26 13:09:35 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP35\Freq\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\26-Mar-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_input0454.dat, no previous checkpoint file, 04/02/2014\\0 ,1\C,-5.2938853035,-0.943230941,0.5099914795\C,-3.2108175634,0.2167888 529,0.6630648768\C,-3.2826496153,0.0465350133,2.1748674222\C,-4.741365 0395,0.2582758057,2.6197847844\C,-5.6809183455,-0.4774766892,1.7092518 554\H,-2.6564153342,0.8278358355,2.6253200891\H,-4.8471103847,-0.14248 22195,3.6421255044\H,-6.6920124437,-0.6972586355,2.033360558\H,-3.5693 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Job cpu time: 0 days 8 hours 12 minutes 27.0 seconds. File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 26 13:09:35 2014.